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 1f9s_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGDLQcLcVK TTSQVRPRHI TSLEVIKAGP HcPTAQLIAT LKNGSKIcLD DATA SEQUENCE LQAPLYKKII KKLLES 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.301 176.300 0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 G N 1.204 110.009 108.800 0.007 0.000 3.353 6 G HA2 -0.019 3.941 3.960 0.000 0.000 0.682 6 G HA3 -0.019 3.941 3.960 0.000 0.000 0.682 6 G C -0.047 174.865 174.900 0.021 0.000 1.192 6 G CA 0.198 45.308 45.100 0.016 0.000 1.111 6 G HN 0.376 nan 8.290 nan 0.000 0.493 7 D N 0.031 120.444 120.400 0.022 0.000 2.263 7 D HA -0.016 4.624 4.640 0.000 0.000 0.208 7 D C 1.726 178.041 176.300 0.025 0.000 0.971 7 D CA 0.916 54.927 54.000 0.019 0.000 0.867 7 D CB 0.182 40.991 40.800 0.015 0.000 0.929 7 D HN 0.367 nan 8.370 nan 0.000 0.492 8 L N 0.402 121.651 121.223 0.042 0.000 2.416 8 L HA 0.426 4.766 4.340 0.000 0.000 0.262 8 L C 0.472 177.383 176.870 0.067 0.000 1.093 8 L CA -0.278 54.596 54.840 0.057 0.000 0.801 8 L CB 1.084 43.198 42.059 0.090 0.000 1.191 8 L HN 0.120 nan 8.230 nan 0.000 0.459 9 Q N -0.323 119.518 119.800 0.067 0.000 2.565 9 Q HA 0.420 4.760 4.340 0.000 0.000 0.294 9 Q C -1.358 174.691 176.000 0.080 0.000 1.005 9 Q CA -0.829 55.011 55.803 0.062 0.000 0.771 9 Q CB 1.462 30.219 28.738 0.032 0.000 1.486 9 Q HN 0.505 nan 8.270 nan 0.000 0.422 10 c N 1.444 120.087 118.600 0.072 0.000 2.642 10 c HA 0.061 4.631 4.570 0.000 0.000 0.420 10 c C 1.936 176.048 174.090 0.037 0.000 1.349 10 c CA -0.334 56.040 56.329 0.075 0.000 1.821 10 c CB -0.829 41.710 42.510 0.049 0.000 2.637 10 c HN 0.861 nan 8.230 nan 0.000 0.605 11 L N 1.956 123.193 121.223 0.024 0.000 2.044 11 L HA 0.003 4.343 4.340 0.000 0.000 0.205 11 L C 1.394 178.266 176.870 0.004 0.000 1.075 11 L CA 1.309 56.151 54.840 0.003 0.000 0.747 11 L CB -0.047 42.003 42.059 -0.014 0.000 0.903 11 L HN 0.759 nan 8.230 nan 0.000 0.435 12 c N -0.870 117.734 118.600 0.006 0.000 2.676 12 c HA 0.106 4.676 4.570 0.000 0.000 0.416 12 c C 1.569 175.661 174.090 0.004 0.000 1.299 12 c CA -0.174 56.156 56.329 0.002 0.000 2.048 12 c CB 1.134 43.643 42.510 -0.001 0.000 2.713 12 c HN 0.443 nan 8.230 nan 0.000 0.624 13 V N 1.992 121.907 119.914 0.001 0.000 3.368 13 V HA 0.272 4.392 4.120 0.000 0.000 0.255 13 V C 0.067 176.160 176.094 -0.001 0.000 1.466 13 V CA 0.568 62.869 62.300 0.001 0.000 1.095 13 V CB 0.095 31.918 31.823 0.001 0.000 0.899 13 V HN 1.001 nan 8.190 nan 0.000 0.440 14 K N 0.704 121.102 120.400 -0.002 0.000 2.557 14 K HA 0.536 4.856 4.320 0.000 0.000 0.261 14 K C -0.899 175.699 176.600 -0.004 0.000 0.932 14 K CA -0.112 56.173 56.287 -0.003 0.000 0.829 14 K CB 1.567 34.066 32.500 -0.002 0.000 1.358 14 K HN 0.121 nan 8.250 nan 0.000 0.430 15 T N -0.624 113.928 114.554 -0.003 0.000 2.875 15 T HA 0.351 4.702 4.350 0.000 0.000 0.284 15 T C -0.234 174.466 174.700 0.001 0.000 0.995 15 T CA -0.556 61.543 62.100 -0.002 0.000 1.060 15 T CB 1.357 70.223 68.868 -0.004 0.000 0.967 15 T HN 0.467 nan 8.240 nan 0.000 0.476 16 T N 2.498 117.054 114.554 0.003 0.000 2.767 16 T HA 0.390 4.740 4.350 0.000 0.000 0.288 16 T C 1.439 176.145 174.700 0.010 0.000 0.963 16 T CA -0.478 61.624 62.100 0.003 0.000 1.019 16 T CB 1.270 70.138 68.868 -0.000 0.000 0.923 16 T HN 0.865 nan 8.240 nan 0.000 0.468 17 S N 3.184 118.891 115.700 0.010 0.000 2.460 17 S HA 0.060 4.530 4.470 0.000 0.000 0.226 17 S C 1.047 175.655 174.600 0.013 0.000 1.057 17 S CA -0.146 58.064 58.200 0.017 0.000 0.948 17 S CB -0.272 62.937 63.200 0.016 0.000 0.822 17 S HN 0.577 nan 8.310 nan 0.000 0.512 18 Q N 1.605 121.409 119.800 0.005 0.000 3.004 18 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 18 Q C -1.081 174.915 176.000 -0.006 0.000 1.387 18 Q CA -0.224 55.579 55.803 0.000 0.000 0.962 18 Q CB 0.348 29.083 28.738 -0.005 0.000 1.676 18 Q HN 0.393 nan 8.270 nan 0.000 0.568 19 V N 2.926 122.841 119.914 0.002 0.000 2.680 19 V HA 0.479 4.599 4.120 0.000 0.000 0.309 19 V C -0.726 175.374 176.094 0.010 0.000 1.052 19 V CA -1.026 61.273 62.300 -0.003 0.000 0.908 19 V CB 1.671 33.500 31.823 0.010 0.000 1.001 19 V HN 0.642 nan 8.190 nan 0.000 0.431 20 R N 5.411 125.912 120.500 0.001 0.000 2.308 20 R HA 0.325 4.665 4.340 0.000 0.000 0.325 20 R C -2.329 174.041 176.300 0.117 0.000 1.161 20 R CA -1.459 54.676 56.100 0.058 0.000 1.022 20 R CB 0.268 30.596 30.300 0.046 0.000 1.091 20 R HN 0.469 nan 8.270 nan 0.000 0.497 21 P HA -0.155 nan 4.420 nan 0.000 0.225 21 P C 0.763 178.110 177.300 0.080 0.000 1.141 21 P CA 1.113 64.255 63.100 0.070 0.000 0.774 21 P CB 0.021 31.748 31.700 0.044 0.000 0.760 22 R N -1.314 119.260 120.500 0.123 0.000 2.055 22 R HA -0.077 4.263 4.340 0.000 0.000 0.228 22 R C 1.980 178.293 176.300 0.022 0.000 1.143 22 R CA 1.291 57.424 56.100 0.056 0.000 0.945 22 R CB -0.905 29.406 30.300 0.018 0.000 0.841 22 R HN 0.353 nan 8.270 nan 0.000 0.429 23 H N 0.328 119.401 119.070 0.006 0.000 2.545 23 H HA 0.070 4.626 4.556 0.000 0.000 0.282 23 H C 0.323 175.655 175.328 0.007 0.000 1.020 23 H CA 0.323 56.375 56.048 0.006 0.000 1.243 23 H CB -0.355 29.410 29.762 0.005 0.000 1.377 23 H HN 0.096 nan 8.280 nan 0.000 0.581 24 I N 1.185 121.830 120.570 0.124 0.000 2.671 24 I HA -0.117 4.053 4.170 0.000 0.000 0.285 24 I C 1.276 177.421 176.117 0.047 0.000 1.148 24 I CA 0.587 61.932 61.300 0.074 0.000 1.386 24 I CB 0.663 38.699 38.000 0.061 0.000 1.406 24 I HN 0.175 nan 8.210 nan 0.000 0.540 25 T N 3.135 117.713 114.554 0.040 0.000 3.023 25 T HA 0.120 4.470 4.350 0.000 0.000 0.253 25 T C 0.284 174.996 174.700 0.020 0.000 1.038 25 T CA 0.112 62.227 62.100 0.025 0.000 0.962 25 T CB 0.100 68.982 68.868 0.023 0.000 1.018 25 T HN 0.621 nan 8.240 nan 0.000 0.521 26 S N -0.190 115.524 115.700 0.024 0.000 2.565 26 S HA 0.669 5.139 4.470 0.000 0.000 0.274 26 S C -2.561 172.053 174.600 0.024 0.000 1.144 26 S CA -0.723 57.489 58.200 0.020 0.000 0.849 26 S CB 1.383 64.592 63.200 0.015 0.000 1.103 26 S HN 0.244 nan 8.310 nan 0.000 0.455 27 L N 2.712 123.949 121.223 0.023 0.000 2.493 27 L HA 0.695 5.035 4.340 0.000 0.000 0.265 27 L C -1.026 175.856 176.870 0.021 0.000 0.954 27 L CA -0.022 54.834 54.840 0.028 0.000 0.844 27 L CB 1.948 44.034 42.059 0.044 0.000 1.302 27 L HN 0.846 nan 8.230 nan 0.000 0.405 28 E N 3.741 123.949 120.200 0.012 0.000 2.176 28 E HA 0.650 5.000 4.350 0.000 0.000 0.267 28 E C -1.778 174.821 176.600 -0.002 0.000 0.893 28 E CA -0.761 55.641 56.400 0.003 0.000 0.761 28 E CB 1.876 31.571 29.700 -0.008 0.000 1.133 28 E HN 0.479 nan 8.360 nan 0.000 0.409 29 V N 6.430 126.344 119.914 0.000 0.000 2.370 29 V HA 0.390 4.510 4.120 0.000 0.000 0.283 29 V C -0.019 176.070 176.094 -0.009 0.000 1.023 29 V CA -0.557 61.738 62.300 -0.007 0.000 0.857 29 V CB 0.980 32.807 31.823 0.007 0.000 0.985 29 V HN 0.641 nan 8.190 nan 0.000 0.443 30 I N 4.456 125.019 120.570 -0.012 0.000 2.378 30 I HA 0.444 4.614 4.170 0.000 0.000 0.291 30 I C 0.232 176.375 176.117 0.044 0.000 0.992 30 I CA -0.630 60.671 61.300 0.001 0.000 1.154 30 I CB 1.651 39.635 38.000 -0.027 0.000 1.315 30 I HN 0.540 nan 8.210 nan 0.000 0.448 31 K N 4.447 124.886 120.400 0.066 0.000 2.202 31 K HA 0.547 4.867 4.320 0.000 0.000 0.264 31 K C 0.174 176.861 176.600 0.145 0.000 1.010 31 K CA -0.310 56.023 56.287 0.076 0.000 0.940 31 K CB 1.108 33.644 32.500 0.060 0.000 0.983 31 K HN 0.748 nan 8.250 nan 0.000 0.475 32 A N 1.713 124.563 122.820 0.050 0.000 2.325 32 A HA 0.571 4.891 4.320 0.000 0.000 0.260 32 A C 0.561 178.048 177.584 -0.162 0.000 1.133 32 A CA 0.559 52.564 52.037 -0.053 0.000 0.801 32 A CB -0.028 18.930 19.000 -0.070 0.000 1.092 32 A HN 0.947 nan 8.150 nan 0.000 0.504 33 G N -2.505 106.065 108.800 -0.384 0.000 2.404 33 G HA2 0.346 4.306 3.960 0.000 0.000 0.253 33 G HA3 0.346 4.306 3.960 0.000 0.000 0.253 33 G C -2.631 172.040 174.900 -0.381 0.000 1.253 33 G CA 0.206 45.110 45.100 -0.328 0.000 0.917 33 G HN 0.368 nan 8.290 nan 0.000 0.480 34 P HA 0.018 nan 4.420 nan 0.000 0.217 34 P C 1.476 178.691 177.300 -0.141 0.000 1.150 34 P CA 2.022 65.044 63.100 -0.131 0.000 0.832 34 P CB -0.221 31.460 31.700 -0.032 0.000 0.787 35 H N -2.571 116.495 119.070 -0.007 0.000 2.423 35 H HA 0.083 4.639 4.556 0.000 0.000 0.297 35 H C 0.259 175.581 175.328 -0.009 0.000 1.075 35 H CA 0.238 56.282 56.048 -0.007 0.000 1.342 35 H CB -0.941 28.816 29.762 -0.007 0.000 1.395 35 H HN 0.107 nan 8.280 nan 0.000 0.530 36 c N 1.418 119.739 118.600 -0.466 0.000 2.871 36 c HA 0.233 4.803 4.570 0.000 0.000 0.378 36 c C -1.762 172.194 174.090 -0.222 0.000 1.052 36 c CA -1.373 54.861 56.329 -0.160 0.000 1.250 36 c CB 1.537 44.126 42.510 0.131 0.000 1.689 36 c HN 0.320 nan 8.230 nan 0.000 0.506 37 P HA -0.016 nan 4.420 nan 0.000 0.222 37 P C 0.462 177.721 177.300 -0.068 0.000 1.147 37 P CA 1.489 64.535 63.100 -0.090 0.000 0.790 37 P CB 0.026 31.693 31.700 -0.056 0.000 0.780 38 T N -3.957 110.568 114.554 -0.049 0.000 2.930 38 T HA 0.728 5.078 4.350 0.000 0.000 0.290 38 T C -0.050 174.645 174.700 -0.010 0.000 1.052 38 T CA -0.873 61.209 62.100 -0.031 0.000 1.017 38 T CB 2.020 70.873 68.868 -0.025 0.000 1.137 38 T HN 0.088 nan 8.240 nan 0.000 0.511 39 A N 0.986 123.797 122.820 -0.015 0.000 2.327 39 A HA 0.627 4.947 4.320 0.000 0.000 0.255 39 A C -0.026 177.550 177.584 -0.013 0.000 1.099 39 A CA -0.560 51.476 52.037 -0.003 0.000 0.801 39 A CB 0.056 19.035 19.000 -0.034 0.000 1.062 39 A HN 0.886 nan 8.150 nan 0.000 0.496 40 Q N -0.419 119.374 119.800 -0.012 0.000 2.345 40 Q HA 0.504 4.844 4.340 0.000 0.000 0.275 40 Q C -1.770 174.200 176.000 -0.051 0.000 1.063 40 Q CA -0.795 54.992 55.803 -0.027 0.000 0.819 40 Q CB 2.231 30.971 28.738 0.003 0.000 1.356 40 Q HN 0.436 nan 8.270 nan 0.000 0.418 41 L N 3.551 124.736 121.223 -0.062 0.000 2.356 41 L HA 0.505 4.845 4.340 0.000 0.000 0.264 41 L C -1.031 175.825 176.870 -0.023 0.000 1.029 41 L CA -0.133 54.673 54.840 -0.056 0.000 0.897 41 L CB 0.906 42.906 42.059 -0.099 0.000 1.256 41 L HN 0.668 nan 8.230 nan 0.000 0.444 42 I N 2.908 123.470 120.570 -0.013 0.000 2.312 42 I HA 0.432 4.602 4.170 0.000 0.000 0.290 42 I C 0.518 176.638 176.117 0.006 0.000 1.008 42 I CA -0.198 61.099 61.300 -0.005 0.000 1.226 42 I CB 1.655 39.649 38.000 -0.010 0.000 1.371 42 I HN 0.569 nan 8.210 nan 0.000 0.468 43 A N 5.083 127.911 122.820 0.012 0.000 2.288 43 A HA 0.720 5.040 4.320 0.000 0.000 0.320 43 A C 0.010 177.605 177.584 0.018 0.000 1.217 43 A CA -0.415 51.635 52.037 0.021 0.000 0.840 43 A CB 0.697 19.716 19.000 0.032 0.000 1.179 43 A HN 0.622 nan 8.150 nan 0.000 0.504 44 T N 2.620 117.186 114.554 0.020 0.000 2.918 44 T HA 0.623 4.973 4.350 0.000 0.000 0.283 44 T C 0.056 174.774 174.700 0.031 0.000 1.001 44 T CA -0.200 61.912 62.100 0.019 0.000 1.041 44 T CB 0.598 69.475 68.868 0.015 0.000 1.028 44 T HN 0.472 nan 8.240 nan 0.000 0.511 45 L N 1.037 122.281 121.223 0.035 0.000 2.301 45 L HA 0.500 4.840 4.340 0.000 0.000 0.264 45 L C 1.660 178.565 176.870 0.058 0.000 1.016 45 L CA -1.028 53.847 54.840 0.059 0.000 0.821 45 L CB 1.514 43.610 42.059 0.062 0.000 1.346 45 L HN 0.635 nan 8.230 nan 0.000 0.429 46 K N 1.084 121.532 120.400 0.081 0.000 2.127 46 K HA -0.215 4.105 4.320 0.000 0.000 0.208 46 K C 1.467 178.098 176.600 0.051 0.000 1.047 46 K CA 2.442 58.764 56.287 0.057 0.000 0.927 46 K CB -0.100 32.432 32.500 0.055 0.000 0.716 46 K HN 0.783 nan 8.250 nan 0.000 0.450 47 N N -1.836 116.902 118.700 0.063 0.000 2.512 47 N HA -0.045 4.695 4.740 0.000 0.000 0.183 47 N C 1.079 176.604 175.510 0.026 0.000 1.073 47 N CA 0.669 53.745 53.050 0.043 0.000 0.911 47 N CB 0.315 38.827 38.487 0.042 0.000 0.964 47 N HN 0.257 nan 8.380 nan 0.000 0.447 48 G N 0.369 109.184 108.800 0.025 0.000 2.179 48 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 48 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 48 G C 0.137 175.044 174.900 0.011 0.000 0.990 48 G CA 0.179 45.289 45.100 0.016 0.000 0.646 48 G HN 0.665 nan 8.290 nan 0.000 0.517 49 S N -0.270 115.437 115.700 0.011 0.000 2.632 49 S HA 0.749 5.219 4.470 0.000 0.000 0.267 49 S C -0.129 174.474 174.600 0.006 0.000 1.276 49 S CA -0.034 58.169 58.200 0.005 0.000 0.998 49 S CB 1.958 65.157 63.200 -0.002 0.000 0.953 49 S HN 0.506 nan 8.310 nan 0.000 0.547 50 K N 0.637 121.038 120.400 0.002 0.000 2.422 50 K HA 0.694 5.014 4.320 0.000 0.000 0.251 50 K C -0.843 175.757 176.600 0.000 0.000 0.933 50 K CA -0.660 55.629 56.287 0.003 0.000 0.798 50 K CB 1.857 34.357 32.500 0.001 0.000 1.238 50 K HN 0.807 nan 8.250 nan 0.000 0.428 51 I N -2.516 118.056 120.570 0.002 0.000 2.969 51 I HA 0.580 4.750 4.170 0.000 0.000 0.307 51 I C -0.995 175.123 176.117 0.002 0.000 1.149 51 I CA -0.951 60.349 61.300 0.001 0.000 1.008 51 I CB 1.984 39.984 38.000 0.000 0.000 1.232 51 I HN 0.488 nan 8.210 nan 0.000 0.435 52 c N 4.224 122.824 118.600 -0.001 0.000 2.341 52 c HA 0.690 5.261 4.570 0.000 0.000 0.338 52 c C 0.234 174.322 174.090 -0.002 0.000 1.257 52 c CA -0.520 55.806 56.329 -0.005 0.000 1.883 52 c CB 0.630 43.135 42.510 -0.008 0.000 2.334 52 c HN 0.551 nan 8.230 nan 0.000 0.524 53 L N 2.245 123.465 121.223 -0.005 0.000 2.344 53 L HA 0.407 4.747 4.340 0.000 0.000 0.272 53 L C 0.264 177.123 176.870 -0.018 0.000 1.035 53 L CA -0.308 54.536 54.840 0.007 0.000 0.807 53 L CB 0.570 42.651 42.059 0.037 0.000 1.237 53 L HN 0.586 nan 8.230 nan 0.000 0.442 54 D N 1.356 121.759 120.400 0.005 0.000 2.383 54 D HA 0.063 4.704 4.640 0.000 0.000 0.252 54 D C 0.659 176.939 176.300 -0.033 0.000 1.166 54 D CA -0.176 53.821 54.000 -0.006 0.000 0.879 54 D CB 1.505 42.318 40.800 0.021 0.000 1.164 54 D HN 0.274 nan 8.370 nan 0.000 0.462 55 L N 3.324 124.493 121.223 -0.090 0.000 2.201 55 L HA -0.100 4.240 4.340 0.000 0.000 0.212 55 L C 1.793 178.642 176.870 -0.035 0.000 1.105 55 L CA 1.260 55.995 54.840 -0.175 0.000 0.775 55 L CB -0.517 41.451 42.059 -0.152 0.000 0.913 55 L HN 0.413 nan 8.230 nan 0.000 0.440 56 Q N -0.507 119.306 119.800 0.021 0.000 2.296 56 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 56 Q C -0.493 175.562 176.000 0.092 0.000 0.900 56 Q CA -0.013 55.827 55.803 0.060 0.000 0.993 56 Q CB 0.386 29.143 28.738 0.032 0.000 1.132 56 Q HN 0.283 nan 8.270 nan 0.000 0.439 57 A N -0.598 122.314 122.820 0.155 0.000 2.398 57 A HA 0.606 4.926 4.320 0.000 0.000 0.301 57 A C -2.260 175.458 177.584 0.224 0.000 1.041 57 A CA -1.407 50.718 52.037 0.147 0.000 0.711 57 A CB 1.350 20.417 19.000 0.111 0.000 1.240 57 A HN 0.054 nan 8.150 nan 0.000 0.420 58 P HA -0.123 nan 4.420 nan 0.000 0.220 58 P C 1.705 178.939 177.300 -0.110 0.000 1.148 58 P CA 0.421 63.482 63.100 -0.065 0.000 0.803 58 P CB 0.172 31.839 31.700 -0.056 0.000 0.782 59 L N -0.648 120.590 121.223 0.024 0.000 2.082 59 L HA -0.295 4.045 4.340 0.000 0.000 0.223 59 L C 2.565 179.461 176.870 0.043 0.000 1.086 59 L CA 2.332 57.195 54.840 0.039 0.000 0.793 59 L CB -0.826 41.281 42.059 0.081 0.000 0.896 59 L HN 0.135 nan 8.230 nan 0.000 0.441 60 Y N -1.025 119.279 120.300 0.008 0.000 2.293 60 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 60 Y C 2.381 178.285 175.900 0.008 0.000 1.137 60 Y CA 0.765 58.870 58.100 0.008 0.000 1.202 60 Y CB -0.814 37.651 38.460 0.008 0.000 0.990 60 Y HN -0.037 nan 8.280 nan 0.000 0.537 61 K N 1.158 121.080 120.400 -0.797 0.000 2.057 61 K HA -0.176 4.144 4.320 0.000 0.000 0.207 61 K C 2.054 178.519 176.600 -0.225 0.000 1.049 61 K CA 1.569 57.516 56.287 -0.567 0.000 0.931 61 K CB -0.297 31.859 32.500 -0.573 0.000 0.714 61 K HN 0.448 nan 8.250 nan 0.000 0.440 62 K N 0.932 121.233 120.400 -0.164 0.000 2.002 62 K HA -0.071 4.250 4.320 0.000 0.000 0.209 62 K C 2.244 178.821 176.600 -0.037 0.000 1.048 62 K CA 1.139 57.380 56.287 -0.077 0.000 0.930 62 K CB -0.121 32.349 32.500 -0.049 0.000 0.714 62 K HN 0.004 nan 8.250 nan 0.000 0.438 63 I N 1.054 121.617 120.570 -0.010 0.000 2.208 63 I HA -0.307 3.863 4.170 0.000 0.000 0.245 63 I C 2.207 178.336 176.117 0.019 0.000 1.097 63 I CA 1.267 62.579 61.300 0.020 0.000 1.363 63 I CB -0.281 37.751 38.000 0.053 0.000 1.051 63 I HN 0.210 nan 8.210 nan 0.000 0.413 64 I N 0.582 121.163 120.570 0.019 0.000 2.361 64 I HA -0.291 3.879 4.170 0.000 0.000 0.251 64 I C 2.645 178.764 176.117 0.003 0.000 1.133 64 I CA 1.313 62.627 61.300 0.023 0.000 1.413 64 I CB -0.382 37.640 38.000 0.037 0.000 1.073 64 I HN 0.244 nan 8.210 nan 0.000 0.424 65 K N 1.357 121.748 120.400 -0.016 0.000 2.001 65 K HA -0.237 4.083 4.320 0.000 0.000 0.208 65 K C 2.201 178.796 176.600 -0.008 0.000 1.048 65 K CA 1.477 57.754 56.287 -0.017 0.000 0.932 65 K CB 0.017 32.500 32.500 -0.030 0.000 0.715 65 K HN -0.114 nan 8.250 nan 0.000 0.437 66 K N 1.049 121.445 120.400 -0.007 0.000 2.152 66 K HA -0.074 4.246 4.320 0.000 0.000 0.206 66 K C 1.861 178.462 176.600 0.002 0.000 1.048 66 K CA 1.175 57.461 56.287 -0.002 0.000 0.933 66 K CB -0.126 32.375 32.500 0.002 0.000 0.721 66 K HN 0.205 nan 8.250 nan 0.000 0.447 67 L N -0.504 120.723 121.223 0.007 0.000 2.179 67 L HA -0.032 4.309 4.340 0.000 0.000 0.208 67 L C 1.875 178.749 176.870 0.006 0.000 1.096 67 L CA 0.647 55.492 54.840 0.009 0.000 0.779 67 L CB -0.158 41.911 42.059 0.017 0.000 0.922 67 L HN 0.117 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