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 1yi5_1_J DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.075 176.117 -0.069 0.000 1.063 1 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 2 R N 5.703 126.153 120.500 -0.084 0.000 2.296 2 R HA 0.480 4.820 4.340 0.000 0.000 0.323 2 R C -1.233 174.971 176.300 -0.159 0.000 1.067 2 R CA -0.116 55.910 56.100 -0.124 0.000 0.946 2 R CB 0.591 30.807 30.300 -0.141 0.000 0.991 2 R HN 0.520 nan 8.270 nan 0.000 0.448 3 c N 3.595 122.098 118.600 -0.161 0.000 2.634 3 c HA 0.424 4.994 4.570 0.000 0.000 0.313 3 c C -0.199 173.793 174.090 -0.162 0.000 1.198 3 c CA -1.044 55.192 56.329 -0.154 0.000 1.605 3 c CB 0.958 43.413 42.510 -0.090 0.000 2.196 3 c HN 0.639 nan 8.230 nan 0.000 0.486 4 F N 2.441 122.343 119.950 -0.079 0.000 2.519 4 F HA 0.299 4.826 4.527 0.000 0.000 0.375 4 F C 0.724 176.452 175.800 -0.119 0.000 1.084 4 F CA 0.469 58.416 58.000 -0.087 0.000 1.147 4 F CB 0.017 38.972 39.000 -0.074 0.000 1.088 4 F HN 0.308 nan 8.300 nan 0.000 0.555 5 I N 2.359 122.963 120.570 0.058 0.000 2.566 5 I HA 0.237 4.407 4.170 0.000 0.000 0.303 5 I C 0.432 176.539 176.117 -0.017 0.000 0.983 5 I CA -0.320 60.971 61.300 -0.016 0.000 1.235 5 I CB 1.727 39.702 38.000 -0.042 0.000 1.386 5 I HN 0.398 nan 8.210 nan 0.000 0.494 6 T N 5.290 119.822 114.554 -0.037 0.000 2.895 6 T HA 0.413 4.763 4.350 0.000 0.000 0.283 6 T C -1.965 172.723 174.700 -0.020 0.000 1.014 6 T CA -1.075 60.998 62.100 -0.045 0.000 1.037 6 T CB 1.532 70.383 68.868 -0.028 0.000 1.006 6 T HN 0.440 nan 8.240 nan 0.000 0.468 7 P HA 0.297 nan 4.420 nan 0.000 0.253 7 P C -0.649 176.607 177.300 -0.073 0.000 1.459 7 P CA -0.273 62.795 63.100 -0.053 0.000 0.908 7 P CB 0.190 31.872 31.700 -0.029 0.000 1.470 8 D N 0.181 120.548 120.400 -0.056 0.000 2.313 8 D HA 0.126 4.766 4.640 0.000 0.000 0.247 8 D C 1.582 177.845 176.300 -0.061 0.000 1.094 8 D CA -0.411 53.562 54.000 -0.044 0.000 0.925 8 D CB 1.418 42.207 40.800 -0.019 0.000 1.188 8 D HN -0.053 nan 8.370 nan 0.000 0.430 9 I N -0.259 120.284 120.570 -0.045 0.000 2.761 9 I HA -0.086 4.084 4.170 0.000 0.000 0.261 9 I C 1.577 177.754 176.117 0.099 0.000 1.198 9 I CA 0.699 61.974 61.300 -0.042 0.000 1.482 9 I CB -0.394 37.595 38.000 -0.019 0.000 1.100 9 I HN 0.266 nan 8.210 nan 0.000 0.445 10 T N -0.704 113.909 114.554 0.098 0.000 2.936 10 T HA 0.541 4.891 4.350 0.000 0.000 0.282 10 T C 0.145 174.874 174.700 0.049 0.000 1.003 10 T CA -0.559 61.602 62.100 0.102 0.000 1.005 10 T CB 1.291 70.174 68.868 0.026 0.000 1.097 10 T HN 0.183 nan 8.240 nan 0.000 0.532 11 S N 1.766 117.398 115.700 -0.113 0.000 2.585 11 S HA 0.682 5.152 4.470 0.000 0.000 0.277 11 S C -0.838 173.670 174.600 -0.153 0.000 1.241 11 S CA -0.728 57.310 58.200 -0.271 0.000 1.041 11 S CB 0.393 63.305 63.200 -0.481 0.000 0.987 11 S HN 0.794 nan 8.310 nan 0.000 0.512 12 K N 2.049 122.364 120.400 -0.142 0.000 2.480 12 K HA 0.402 4.722 4.320 0.000 0.000 0.258 12 K C -1.786 174.757 176.600 -0.095 0.000 0.990 12 K CA -0.793 55.438 56.287 -0.095 0.000 0.857 12 K CB 0.929 33.389 32.500 -0.068 0.000 1.384 12 K HN 0.630 nan 8.250 nan 0.000 0.446 13 D N 1.159 121.516 120.400 -0.073 0.000 2.411 13 D HA 0.212 4.852 4.640 0.000 0.000 0.225 13 D C -0.962 175.301 176.300 -0.062 0.000 1.156 13 D CA -0.250 53.709 54.000 -0.068 0.000 0.874 13 D CB 0.070 40.837 40.800 -0.055 0.000 1.034 13 D HN 0.378 nan 8.370 nan 0.000 0.502 14 c N 6.936 125.494 118.600 -0.070 0.000 2.225 14 c HA 0.411 4.981 4.570 0.000 0.000 0.323 14 c C -2.167 171.879 174.090 -0.074 0.000 1.164 14 c CA -1.908 54.379 56.329 -0.069 0.000 1.565 14 c CB 0.174 42.641 42.510 -0.073 0.000 2.124 14 c HN 0.495 nan 8.230 nan 0.000 0.461 15 P HA 0.006 nan 4.420 nan 0.000 0.265 15 P C 0.189 177.420 177.300 -0.115 0.000 1.222 15 P CA 0.531 63.587 63.100 -0.073 0.000 0.767 15 P CB 0.141 31.808 31.700 -0.055 0.000 0.801 16 N N 2.172 120.784 118.700 -0.147 0.000 2.974 16 N HA -0.177 4.563 4.740 0.000 0.000 0.298 16 N C 0.595 175.849 175.510 -0.427 0.000 1.048 16 N CA 1.191 54.059 53.050 -0.303 0.000 0.849 16 N CB -0.526 37.768 38.487 -0.321 0.000 0.952 16 N HN 0.551 nan 8.380 nan 0.000 0.615 17 G N 0.596 109.249 108.800 -0.246 0.000 2.365 17 G HA2 0.085 4.045 3.960 0.000 0.000 0.293 17 G HA3 0.085 4.045 3.960 0.000 0.000 0.293 17 G C 0.958 175.770 174.900 -0.147 0.000 1.128 17 G CA -0.478 44.516 45.100 -0.177 0.000 0.971 17 G HN 0.565 nan 8.290 nan 0.000 0.422 18 H N 1.031 120.121 119.070 0.035 0.000 2.561 18 H HA -0.018 4.538 4.556 0.000 0.000 0.278 18 H C 0.808 176.161 175.328 0.041 0.000 1.014 18 H CA 0.888 56.955 56.048 0.031 0.000 1.211 18 H CB 0.024 29.804 29.762 0.029 0.000 1.365 18 H HN 0.379 nan 8.280 nan 0.000 0.594 19 V N -1.268 118.732 119.914 0.144 0.000 2.841 19 V HA 0.328 4.448 4.120 0.000 0.000 0.310 19 V C -0.016 176.137 176.094 0.098 0.000 1.090 19 V CA -1.337 61.044 62.300 0.135 0.000 0.930 19 V CB 1.773 33.704 31.823 0.181 0.000 1.014 19 V HN 0.017 nan 8.190 nan 0.000 0.425 20 c N 4.931 123.577 118.600 0.076 0.000 2.369 20 c HA 0.805 5.375 4.570 0.000 0.000 0.358 20 c C -0.180 173.980 174.090 0.116 0.000 1.274 20 c CA -0.551 55.798 56.329 0.033 0.000 1.935 20 c CB -0.761 41.775 42.510 0.042 0.000 2.431 20 c HN 0.982 nan 8.230 nan 0.000 0.545 21 Y N -0.329 120.018 120.300 0.078 0.000 2.524 21 Y HA 0.766 5.316 4.550 0.000 0.000 0.344 21 Y C -0.224 175.730 175.900 0.089 0.000 1.012 21 Y CA -1.457 56.690 58.100 0.078 0.000 1.068 21 Y CB 0.999 39.500 38.460 0.068 0.000 1.249 21 Y HN 0.436 nan 8.280 nan 0.000 0.468 22 T N 3.533 118.296 114.554 0.348 0.000 3.209 22 T HA 0.287 4.637 4.350 0.000 0.000 0.366 22 T C -0.764 174.091 174.700 0.258 0.000 1.293 22 T CA -0.886 61.366 62.100 0.254 0.000 1.417 22 T CB -0.194 68.769 68.868 0.158 0.000 1.013 22 T HN 0.553 nan 8.240 nan 0.000 0.572 23 K N 2.559 123.157 120.400 0.331 0.000 2.382 23 K HA 0.435 4.755 4.320 0.000 0.000 0.275 23 K C 0.231 177.022 176.600 0.320 0.000 1.009 23 K CA -0.155 56.320 56.287 0.314 0.000 0.970 23 K CB 0.410 33.140 32.500 0.384 0.000 0.934 23 K HN 0.551 nan 8.250 nan 0.000 0.479 24 T N 0.066 114.816 114.554 0.326 0.000 3.237 24 T HA 0.538 4.888 4.350 0.000 0.000 0.319 24 T C -1.352 173.549 174.700 0.334 0.000 1.037 24 T CA -1.150 61.087 62.100 0.228 0.000 1.048 24 T CB 0.239 69.176 68.868 0.115 0.000 1.081 24 T HN 0.816 nan 8.240 nan 0.000 0.455 25 W N 0.775 122.104 121.300 0.047 0.000 3.167 25 W HA 0.729 5.389 4.660 0.000 0.000 0.324 25 W C -1.599 174.945 176.519 0.041 0.000 1.230 25 W CA -1.408 55.960 57.345 0.038 0.000 1.184 25 W CB 0.739 30.218 29.460 0.033 0.000 1.414 25 W HN 0.804 nan 8.180 nan 0.000 0.551 26 c N 5.360 124.058 118.600 0.162 0.000 2.325 26 c HA 0.360 4.930 4.570 0.000 0.000 0.347 26 c C 0.672 174.869 174.090 0.179 0.000 1.263 26 c CA 0.015 56.379 56.329 0.059 0.000 1.806 26 c CB -1.265 41.281 42.510 0.060 0.000 2.405 26 c HN 0.741 nan 8.230 nan 0.000 0.537 27 D N 4.049 124.509 120.400 0.102 0.000 2.466 27 D HA 0.335 4.975 4.640 0.000 0.000 0.271 27 D C 0.932 177.309 176.300 0.129 0.000 1.193 27 D CA 0.152 54.266 54.000 0.189 0.000 1.103 27 D CB 0.818 41.757 40.800 0.233 0.000 1.184 27 D HN 0.422 nan 8.370 nan 0.000 0.593 28 A N -0.775 122.131 122.820 0.143 0.000 1.943 28 A HA 0.054 4.374 4.320 0.000 0.000 0.213 28 A C 1.681 179.364 177.584 0.165 0.000 1.181 28 A CA 0.237 52.351 52.037 0.129 0.000 0.653 28 A CB -0.877 18.197 19.000 0.122 0.000 0.833 28 A HN 0.398 nan 8.150 nan 0.000 0.451 29 F N -0.123 119.829 119.950 0.004 0.000 2.738 29 F HA 0.011 4.538 4.527 0.000 0.000 0.301 29 F C 1.691 177.471 175.800 -0.033 0.000 1.269 29 F CA -0.104 57.888 58.000 -0.013 0.000 1.441 29 F CB -0.426 38.565 39.000 -0.015 0.000 1.101 29 F HN 0.369 nan 8.300 nan 0.000 0.545 30 c N -1.997 116.605 118.600 0.002 0.000 2.689 30 c HA 0.136 4.706 4.570 0.000 0.000 0.336 30 c C 2.801 176.840 174.090 -0.085 0.000 1.304 30 c CA 0.796 57.097 56.329 -0.047 0.000 1.860 30 c CB -0.876 41.624 42.510 -0.017 0.000 2.405 30 c HN 0.335 nan 8.230 nan 0.000 0.557 31 S N 0.855 116.511 115.700 -0.073 0.000 2.447 31 S HA 0.013 4.483 4.470 0.000 0.000 0.233 31 S C 1.334 175.871 174.600 -0.104 0.000 1.006 31 S CA 1.447 59.604 58.200 -0.071 0.000 0.957 31 S CB -0.268 62.904 63.200 -0.047 0.000 0.773 31 S HN 0.646 nan 8.310 nan 0.000 0.507 32 I N 0.620 121.093 120.570 -0.160 0.000 2.315 32 I HA 0.021 4.191 4.170 0.000 0.000 0.233 32 I C 2.189 178.195 176.117 -0.185 0.000 1.067 32 I CA 0.983 62.172 61.300 -0.185 0.000 1.376 32 I CB -0.172 37.670 38.000 -0.263 0.000 1.143 32 I HN -0.027 nan 8.210 nan 0.000 0.421 33 R N 0.780 121.129 120.500 -0.252 0.000 2.300 33 R HA 0.381 4.721 4.340 0.000 0.000 0.199 33 R C 0.365 176.587 176.300 -0.131 0.000 0.920 33 R CA 0.398 56.379 56.100 -0.199 0.000 1.046 33 R CB 0.366 30.505 30.300 -0.267 0.000 0.984 33 R HN 0.553 nan 8.270 nan 0.000 0.493 34 G N 1.038 109.762 108.800 -0.127 0.000 2.434 34 G HA2 -0.165 3.795 3.960 0.000 0.000 0.671 34 G HA3 -0.165 3.795 3.960 0.000 0.000 0.671 34 G C -1.287 173.544 174.900 -0.116 0.000 1.280 34 G CA -1.104 43.931 45.100 -0.108 0.000 0.975 34 G HN 0.014 nan 8.290 nan 0.000 0.510 35 K N 0.140 120.463 120.400 -0.128 0.000 2.414 35 K HA 0.188 4.508 4.320 0.000 0.000 0.272 35 K C 0.992 177.408 176.600 -0.306 0.000 0.993 35 K CA -0.079 56.086 56.287 -0.203 0.000 0.964 35 K CB 0.704 33.122 32.500 -0.137 0.000 0.925 35 K HN 0.548 nan 8.250 nan 0.000 0.487 36 R N 1.159 121.281 120.500 -0.629 0.000 2.539 36 R HA 0.151 4.491 4.340 0.000 0.000 0.275 36 R C -0.544 175.385 176.300 -0.617 0.000 1.077 36 R CA -0.284 55.377 56.100 -0.733 0.000 1.097 36 R CB 0.823 30.378 30.300 -1.242 0.000 1.018 36 R HN 0.465 nan 8.270 nan 0.000 0.483 37 V N 1.535 121.290 119.914 -0.266 0.000 2.525 37 V HA 0.360 4.480 4.120 0.000 0.000 0.299 37 V C -1.153 174.979 176.094 0.063 0.000 1.034 37 V CA -0.835 61.444 62.300 -0.033 0.000 0.863 37 V CB 1.872 33.745 31.823 0.082 0.000 0.999 37 V HN 0.740 nan 8.190 nan 0.000 0.423 38 D N 5.543 126.074 120.400 0.218 0.000 2.349 38 D HA 0.485 5.125 4.640 0.000 0.000 0.232 38 D C -0.318 176.111 176.300 0.216 0.000 1.071 38 D CA -0.176 53.956 54.000 0.221 0.000 0.832 38 D CB 1.678 42.664 40.800 0.311 0.000 1.086 38 D HN 0.690 nan 8.370 nan 0.000 0.504 39 L N 2.304 123.574 121.223 0.078 0.000 2.431 39 L HA 0.785 5.125 4.340 0.000 0.000 0.260 39 L C 1.230 177.994 176.870 -0.176 0.000 1.098 39 L CA -0.430 54.403 54.840 -0.012 0.000 0.800 39 L CB 1.499 43.541 42.059 -0.028 0.000 1.210 39 L HN 0.542 nan 8.230 nan 0.000 0.465 40 G N -0.917 107.618 108.800 -0.442 0.000 2.327 40 G HA2 0.350 4.310 3.960 0.000 0.000 0.291 40 G HA3 0.350 4.310 3.960 0.000 0.000 0.291 40 G C -1.650 172.815 174.900 -0.724 0.000 1.290 40 G CA -0.213 44.554 45.100 -0.554 0.000 0.857 40 G HN 0.945 nan 8.290 nan 0.000 0.520 41 c N -1.142 117.184 118.600 -0.457 0.000 2.719 41 c HA 1.123 5.693 4.570 0.000 0.000 0.327 41 c C 0.413 174.497 174.090 -0.010 0.000 1.238 41 c CA 0.188 56.381 56.329 -0.226 0.000 1.727 41 c CB 0.998 43.442 42.510 -0.109 0.000 2.256 41 c HN 2.627 nan 8.230 nan 0.000 0.489 42 A N 0.328 123.223 122.820 0.125 0.000 2.564 42 A HA 0.846 5.166 4.320 0.000 0.000 0.291 42 A C 0.495 178.158 177.584 0.132 0.000 1.102 42 A CA 0.066 52.222 52.037 0.199 0.000 0.660 42 A CB 0.263 19.495 19.000 0.387 0.000 1.283 42 A HN 2.362 nan 8.150 nan 0.000 0.430 43 A N -0.170 122.721 122.820 0.118 0.000 1.858 43 A HA 0.377 4.697 4.320 0.000 0.000 0.216 43 A C 1.202 178.924 177.584 0.231 0.000 1.190 43 A CA 2.557 54.680 52.037 0.143 0.000 0.617 43 A CB -0.726 18.345 19.000 0.118 0.000 0.827 43 A HN 1.898 nan 8.150 nan 0.000 0.443 44 T N -4.567 110.079 114.554 0.153 0.000 2.865 44 T HA 0.420 4.770 4.350 0.000 0.000 0.294 44 T C -0.424 174.328 174.700 0.086 0.000 1.119 44 T CA -0.614 61.554 62.100 0.115 0.000 1.007 44 T CB 0.836 69.743 68.868 0.065 0.000 1.225 44 T HN 0.296 nan 8.240 nan 0.000 0.515 45 c N 3.575 122.212 118.600 0.062 0.000 2.634 45 c HA 0.415 4.985 4.570 0.000 0.000 0.418 45 c C -1.517 172.559 174.090 -0.024 0.000 1.373 45 c CA -0.777 55.574 56.329 0.036 0.000 1.756 45 c CB -0.731 41.799 42.510 0.034 0.000 2.589 45 c HN 0.715 nan 8.230 nan 0.000 0.602 46 P HA 0.243 nan 4.420 nan 0.000 0.274 46 P C -0.364 176.877 177.300 -0.099 0.000 1.256 46 P CA -0.079 62.931 63.100 -0.149 0.000 0.795 46 P CB 0.120 31.622 31.700 -0.329 0.000 1.038 47 T N -0.592 113.905 114.554 -0.095 0.000 2.900 47 T HA 0.276 4.626 4.350 0.000 0.000 0.307 47 T C 0.204 174.855 174.700 -0.082 0.000 1.065 47 T CA -0.485 61.571 62.100 -0.073 0.000 1.105 47 T CB 0.104 68.931 68.868 -0.068 0.000 0.979 47 T HN 0.198 nan 8.240 nan 0.000 0.544 48 V N 2.275 122.153 119.914 -0.059 0.000 2.357 48 V HA 0.347 4.467 4.120 0.000 0.000 0.284 48 V C 0.301 176.362 176.094 -0.055 0.000 1.018 48 V CA -1.139 61.129 62.300 -0.052 0.000 0.841 48 V CB 0.732 32.539 31.823 -0.027 0.000 0.991 48 V HN 0.737 nan 8.190 nan 0.000 0.437 49 K N 1.574 121.929 120.400 -0.075 0.000 2.258 49 K HA 0.284 4.604 4.320 0.000 0.000 0.264 49 K C 0.550 177.121 176.600 -0.048 0.000 1.007 49 K CA -0.169 56.071 56.287 -0.078 0.000 0.941 49 K CB 0.659 33.082 32.500 -0.128 0.000 0.966 49 K HN 0.713 nan 8.250 nan 0.000 0.480 50 T N 0.817 115.349 114.554 -0.038 0.000 2.769 50 T HA 0.275 4.625 4.350 0.000 0.000 0.293 50 T C 1.095 175.793 174.700 -0.002 0.000 0.931 50 T CA 1.059 63.150 62.100 -0.016 0.000 1.139 50 T CB -0.339 68.521 68.868 -0.014 0.000 0.881 50 T HN 0.768 nan 8.240 nan 0.000 0.532 51 G N 3.955 112.765 108.800 0.016 0.000 2.317 51 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 51 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 51 G C 0.384 175.324 174.900 0.068 0.000 1.042 51 G CA -0.074 45.050 45.100 0.041 0.000 0.623 51 G HN 0.912 nan 8.290 nan 0.000 0.509 52 V N 1.843 121.786 119.914 0.049 0.000 2.814 52 V HA 0.365 4.485 4.120 0.000 0.000 0.307 52 V C 0.226 176.370 176.094 0.083 0.000 1.089 52 V CA 1.247 63.593 62.300 0.078 0.000 1.212 52 V CB 1.425 33.237 31.823 -0.018 0.000 0.912 52 V HN 0.470 nan 8.190 nan 0.000 0.497 53 D N 3.676 124.153 120.400 0.129 0.000 2.502 53 D HA 0.580 5.220 4.640 0.000 0.000 0.249 53 D C -0.742 175.625 176.300 0.111 0.000 1.092 53 D CA -0.281 53.781 54.000 0.104 0.000 0.839 53 D CB 1.606 42.470 40.800 0.106 0.000 1.264 53 D HN 0.341 nan 8.370 nan 0.000 0.511 54 I N 1.748 122.367 120.570 0.082 0.000 2.910 54 I HA 0.471 4.641 4.170 0.000 0.000 0.310 54 I C -1.171 174.999 176.117 0.088 0.000 1.043 54 I CA -0.379 60.972 61.300 0.085 0.000 1.053 54 I CB 1.833 39.863 38.000 0.049 0.000 1.242 54 I HN 0.291 nan 8.210 nan 0.000 0.452 55 Q N 4.394 124.261 119.800 0.110 0.000 2.567 55 Q HA 0.341 4.681 4.340 0.000 0.000 0.233 55 Q C -1.828 174.249 176.000 0.128 0.000 0.833 55 Q CA -0.439 55.426 55.803 0.103 0.000 0.844 55 Q CB 1.387 30.183 28.738 0.095 0.000 1.423 55 Q HN 0.740 nan 8.270 nan 0.000 0.442 56 c N 1.687 120.353 118.600 0.111 0.000 2.362 56 c HA 0.884 5.454 4.570 0.000 0.000 0.363 56 c C 0.467 174.617 174.090 0.099 0.000 1.220 56 c CA -0.217 56.187 56.329 0.124 0.000 2.379 56 c CB 0.031 42.604 42.510 0.105 0.000 2.351 56 c HN 0.980 nan 8.230 nan 0.000 0.582 57 c N -0.022 118.638 118.600 0.099 0.000 3.211 57 c HA 0.721 5.291 4.570 0.000 0.000 0.350 57 c C 0.212 174.346 174.090 0.073 0.000 1.413 57 c CA -0.113 56.263 56.329 0.078 0.000 1.203 57 c CB 0.723 43.279 42.510 0.075 0.000 1.506 57 c HN 0.942 nan 8.230 nan 0.000 0.448 58 S N -1.742 113.994 115.700 0.059 0.000 2.960 58 S HA 0.300 4.770 4.470 0.000 0.000 0.256 58 S C -0.096 174.526 174.600 0.038 0.000 1.017 58 S CA 0.116 58.347 58.200 0.052 0.000 1.144 58 S CB -0.106 63.125 63.200 0.052 0.000 1.109 58 S HN 1.028 nan 8.310 nan 0.000 0.638 59 T N 3.279 117.856 114.554 0.038 0.000 2.817 59 T HA 0.239 4.589 4.350 0.000 0.000 0.293 59 T C -0.458 174.250 174.700 0.014 0.000 0.964 59 T CA -0.178 61.939 62.100 0.028 0.000 1.085 59 T CB 0.677 69.567 68.868 0.037 0.000 0.921 59 T HN 0.259 nan 8.240 nan 0.000 0.502 60 D N 4.003 124.399 120.400 -0.006 0.000 2.536 60 D HA -0.079 4.561 4.640 0.000 0.000 0.260 60 D C 0.021 176.287 176.300 -0.056 0.000 1.270 60 D CA 0.679 54.655 54.000 -0.040 0.000 0.934 60 D CB -0.069 40.705 40.800 -0.044 0.000 1.129 60 D HN 0.512 nan 8.370 nan 0.000 0.533 61 N N 1.302 119.944 118.700 -0.098 0.000 2.522 61 N HA -0.195 4.545 4.740 0.000 0.000 0.281 61 N C 0.519 176.100 175.510 0.118 0.000 1.267 61 N CA 0.636 53.623 53.050 -0.106 0.000 0.675 61 N CB -1.313 36.986 38.487 -0.313 0.000 0.890 61 N HN 0.594 nan 8.380 nan 0.000 0.542 62 c N -0.746 117.945 118.600 0.152 0.000 3.491 62 c HA 0.359 4.929 4.570 0.000 0.000 0.298 62 c C 1.094 175.284 174.090 0.165 0.000 1.424 62 c CA -0.105 56.309 56.329 0.143 0.000 1.772 62 c CB -0.336 42.228 42.510 0.090 0.000 2.447 62 c HN 0.741 nan 8.230 nan 0.000 0.670 63 N N 0.929 119.776 118.700 0.245 0.000 2.433 63 N HA 0.222 4.962 4.740 0.000 0.000 0.270 63 N C -2.519 173.041 175.510 0.083 0.000 1.354 63 N CA -0.599 52.553 53.050 0.169 0.000 0.889 63 N CB -0.185 38.393 38.487 0.151 0.000 1.285 63 N HN 0.394 nan 8.380 nan 0.000 0.503 64 P HA 0.096 nan 4.420 nan 0.000 0.280 64 P C -0.130 177.046 177.300 -0.206 0.000 1.278 64 P CA -0.413 62.354 63.100 -0.556 0.000 0.787 64 P CB 0.595 32.020 31.700 -0.458 0.000 1.163 65 F N 1.302 120.996 119.950 -0.427 0.000 2.538 65 F HA 0.215 4.742 4.527 0.000 0.000 0.371 65 F C -1.385 174.324 175.800 -0.151 0.000 1.087 65 F CA -2.140 55.721 58.000 -0.233 0.000 1.250 65 F CB -1.120 37.753 39.000 -0.212 0.000 1.110 65 F HN 0.203 nan 8.300 nan 0.000 0.570 66 P HA 0.406 nan 4.420 nan 0.000 0.297 66 P C -1.163 175.914 177.300 -0.373 0.000 1.307 66 P CA -0.413 62.575 63.100 -0.187 0.000 0.773 66 P CB 0.709 32.338 31.700 -0.118 0.000 1.265 67 T N -4.214 110.192 114.554 -0.246 0.000 3.305 67 T HA 0.776 5.126 4.350 0.000 0.000 0.348 67 T C -0.035 174.573 174.700 -0.155 0.000 1.394 67 T CA -0.574 61.380 62.100 -0.244 0.000 1.549 67 T CB -0.373 68.373 68.868 -0.204 0.000 0.962 67 T HN 0.808 nan 8.240 nan 0.000 0.609 68 R N 0.000 120.416 120.500 -0.141 0.000 0.000 68 R HA 0.000 4.340 4.340 0.000 0.000 0.000 68 R CA 0.000 56.043 56.100 -0.095 0.000 0.000 68 R CB 0.000 30.259 30.300 -0.068 0.000 0.000 68 R HN 0.000 nan 8.270 nan 0.000 0.000