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 1o7y_1_D DATA FIRST_RESID 8 DATA SEQUENCE RcTcISISNQ PVNPRSLEKL EIIPASQFcP RVEIIATMKK KGEKRcLNPE DATA SEQUENCE SKAIKNLLKA VSK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.318 176.300 0.030 0.000 0.893 8 R CA 0.000 56.113 56.100 0.022 0.000 0.921 8 R CB 0.000 30.321 30.300 0.035 0.000 0.687 9 c N 1.783 120.405 118.600 0.036 0.000 2.702 9 c HA 0.039 4.609 4.570 0.000 0.000 0.411 9 c C 2.151 176.256 174.090 0.025 0.000 1.286 9 c CA 0.441 56.792 56.329 0.036 0.000 1.979 9 c CB 1.120 43.648 42.510 0.031 0.000 2.728 9 c HN 0.527 nan 8.230 nan 0.000 0.652 10 T N 0.654 115.223 114.554 0.025 0.000 2.770 10 T HA -0.089 4.261 4.350 0.000 0.000 0.263 10 T C 0.636 175.344 174.700 0.014 0.000 1.039 10 T CA 0.925 63.036 62.100 0.017 0.000 1.142 10 T CB -0.080 68.799 68.868 0.018 0.000 0.868 10 T HN 0.780 nan 8.240 nan 0.000 0.435 11 c N 2.708 121.317 118.600 0.015 0.000 2.281 11 c HA 0.389 4.959 4.570 0.000 0.000 0.336 11 c C 1.687 175.784 174.090 0.011 0.000 1.217 11 c CA -0.986 55.350 56.329 0.012 0.000 1.730 11 c CB -1.054 41.462 42.510 0.011 0.000 2.338 11 c HN 0.388 nan 8.230 nan 0.000 0.521 12 I N 2.625 123.201 120.570 0.009 0.000 2.494 12 I HA 0.024 4.194 4.170 0.000 0.000 0.250 12 I C 1.397 177.518 176.117 0.007 0.000 1.112 12 I CA 1.188 62.493 61.300 0.008 0.000 1.438 12 I CB -0.724 37.280 38.000 0.007 0.000 1.111 12 I HN 0.699 nan 8.210 nan 0.000 0.431 13 S N 2.529 118.233 115.700 0.006 0.000 2.746 13 S HA 0.503 4.973 4.470 0.000 0.000 0.273 13 S C -0.233 174.370 174.600 0.005 0.000 1.172 13 S CA -0.856 57.347 58.200 0.005 0.000 1.116 13 S CB 0.709 63.912 63.200 0.004 0.000 1.057 13 S HN 0.240 nan 8.310 nan 0.000 0.483 14 I N 1.076 121.648 120.570 0.005 0.000 2.710 14 I HA 0.373 4.543 4.170 0.000 0.000 0.286 14 I C 0.465 176.584 176.117 0.004 0.000 1.181 14 I CA -0.194 61.108 61.300 0.004 0.000 1.430 14 I CB 0.672 38.674 38.000 0.004 0.000 1.367 14 I HN 0.593 nan 8.210 nan 0.000 0.577 15 S N 3.747 119.449 115.700 0.003 0.000 2.617 15 S HA 0.261 4.731 4.470 0.000 0.000 0.269 15 S C 0.551 175.153 174.600 0.003 0.000 1.292 15 S CA -0.490 57.712 58.200 0.003 0.000 1.010 15 S CB 1.113 64.314 63.200 0.003 0.000 0.944 15 S HN 0.901 nan 8.310 nan 0.000 0.536 16 N N 0.056 118.757 118.700 0.002 0.000 2.460 16 N HA 0.096 4.836 4.740 0.000 0.000 0.193 16 N C -0.510 175.001 175.510 0.002 0.000 1.080 16 N CA -0.158 52.893 53.050 0.002 0.000 0.869 16 N CB 0.160 38.648 38.487 0.002 0.000 1.201 16 N HN 0.552 nan 8.380 nan 0.000 0.457 17 Q N 2.036 121.837 119.800 0.002 0.000 2.313 17 Q HA 0.260 4.600 4.340 0.000 0.000 0.266 17 Q C -2.278 173.723 176.000 0.002 0.000 0.989 17 Q CA -1.332 54.472 55.803 0.001 0.000 0.890 17 Q CB 0.123 28.862 28.738 0.001 0.000 1.200 17 Q HN 0.139 nan 8.270 nan 0.000 0.396 18 P HA -0.041 nan 4.420 nan 0.000 0.263 18 P C -0.739 176.561 177.300 0.001 0.000 1.175 18 P CA 0.141 63.242 63.100 0.001 0.000 0.761 18 P CB 0.475 32.176 31.700 0.001 0.000 0.794 19 V N 4.238 124.153 119.914 0.002 0.000 2.370 19 V HA 0.133 4.253 4.120 0.000 0.000 0.283 19 V C 0.692 176.787 176.094 0.001 0.000 1.023 19 V CA -0.723 61.578 62.300 0.002 0.000 0.857 19 V CB 1.018 32.842 31.823 0.002 0.000 0.985 19 V HN 0.606 nan 8.190 nan 0.000 0.443 20 N N 8.430 127.131 118.700 0.001 0.000 2.418 20 N HA 0.020 4.760 4.740 0.000 0.000 0.277 20 N C -1.155 174.356 175.510 0.001 0.000 1.317 20 N CA -0.985 52.066 53.050 0.001 0.000 0.922 20 N CB 1.161 39.648 38.487 0.001 0.000 1.194 20 N HN 0.423 nan 8.380 nan 0.000 0.485 21 P HA -0.211 nan 4.420 nan 0.000 0.220 21 P C 0.623 177.924 177.300 0.001 0.000 1.144 21 P CA 1.351 64.452 63.100 0.001 0.000 0.808 21 P CB 0.260 31.960 31.700 0.001 0.000 0.763 22 R N -0.449 120.052 120.500 0.001 0.000 2.142 22 R HA 0.091 4.431 4.340 0.000 0.000 0.204 22 R C 2.283 178.584 176.300 0.001 0.000 1.059 22 R CA 1.113 57.214 56.100 0.001 0.000 1.055 22 R CB -0.855 29.446 30.300 0.001 0.000 0.976 22 R HN 0.270 nan 8.270 nan 0.000 0.483 23 S N 1.258 116.958 115.700 0.001 0.000 2.711 23 S HA -0.035 4.435 4.470 0.000 0.000 0.237 23 S C 0.725 175.325 174.600 0.001 0.000 0.971 23 S CA 0.121 58.322 58.200 0.001 0.000 0.964 23 S CB -0.574 62.627 63.200 0.001 0.000 0.775 23 S HN 0.066 nan 8.310 nan 0.000 0.540 24 L N 1.499 122.723 121.223 0.002 0.000 2.272 24 L HA 0.447 4.787 4.340 0.000 0.000 0.289 24 L C 1.011 177.882 176.870 0.002 0.000 1.032 24 L CA -0.167 54.674 54.840 0.002 0.000 0.810 24 L CB 1.389 43.449 42.059 0.002 0.000 1.205 24 L HN 0.197 nan 8.230 nan 0.000 0.422 25 E N 4.178 124.379 120.200 0.002 0.000 2.122 25 E HA -0.009 4.341 4.350 0.000 0.000 0.190 25 E C -0.073 176.528 176.600 0.002 0.000 0.977 25 E CA 0.552 56.953 56.400 0.002 0.000 0.820 25 E CB 0.399 30.100 29.700 0.002 0.000 0.770 25 E HN 0.577 nan 8.360 nan 0.000 0.462 26 K N -0.068 120.334 120.400 0.002 0.000 2.557 26 K HA 0.326 4.646 4.320 0.000 0.000 0.261 26 K C -2.250 174.352 176.600 0.003 0.000 0.932 26 K CA -0.799 55.490 56.287 0.003 0.000 0.829 26 K CB 1.471 33.973 32.500 0.003 0.000 1.358 26 K HN 0.051 nan 8.250 nan 0.000 0.430 27 L N 3.222 124.447 121.223 0.004 0.000 2.410 27 L HA 0.534 4.874 4.340 0.000 0.000 0.270 27 L C -1.724 175.149 176.870 0.005 0.000 0.983 27 L CA 0.089 54.932 54.840 0.004 0.000 0.822 27 L CB 1.811 43.872 42.059 0.004 0.000 1.285 27 L HN 0.773 nan 8.230 nan 0.000 0.409 28 E N 5.166 125.369 120.200 0.006 0.000 2.292 28 E HA 0.664 5.014 4.350 0.000 0.000 0.272 28 E C -1.571 175.033 176.600 0.008 0.000 0.881 28 E CA -0.809 55.596 56.400 0.007 0.000 0.754 28 E CB 2.150 31.855 29.700 0.008 0.000 1.201 28 E HN 0.341 nan 8.360 nan 0.000 0.425 29 I N 3.722 124.297 120.570 0.008 0.000 2.362 29 I HA 0.366 4.536 4.170 0.000 0.000 0.289 29 I C -0.416 175.708 176.117 0.011 0.000 0.994 29 I CA -1.037 60.268 61.300 0.008 0.000 1.158 29 I CB 0.922 38.926 38.000 0.006 0.000 1.315 29 I HN 0.718 nan 8.210 nan 0.000 0.451 30 I N 7.944 128.522 120.570 0.013 0.000 2.428 30 I HA 0.257 4.427 4.170 0.000 0.000 0.279 30 I C -2.133 173.992 176.117 0.013 0.000 1.040 30 I CA -1.750 59.560 61.300 0.017 0.000 1.171 30 I CB 1.525 39.540 38.000 0.025 0.000 1.312 30 I HN 0.266 nan 8.210 nan 0.000 0.470 31 P HA -0.010 nan 4.420 nan 0.000 0.267 31 P C 0.027 177.326 177.300 -0.002 0.000 1.200 31 P CA -0.178 62.923 63.100 0.001 0.000 0.772 31 P CB 0.784 32.482 31.700 -0.002 0.000 0.855 32 A N 3.137 125.952 122.820 -0.008 0.000 2.572 32 A HA 0.220 4.540 4.320 0.000 0.000 0.256 32 A C 0.990 178.553 177.584 -0.036 0.000 1.041 32 A CA 0.537 52.565 52.037 -0.016 0.000 0.790 32 A CB -1.065 17.924 19.000 -0.019 0.000 0.947 32 A HN 0.645 nan 8.150 nan 0.000 0.518 33 S N 1.802 117.477 115.700 -0.042 0.000 2.766 33 S HA 0.460 4.930 4.470 0.000 0.000 0.307 33 S C 0.618 175.100 174.600 -0.197 0.000 1.121 33 S CA -0.170 57.967 58.200 -0.105 0.000 0.980 33 S CB 1.091 64.261 63.200 -0.050 0.000 1.159 33 S HN 0.758 nan 8.310 nan 0.000 0.546 34 Q N -0.639 118.893 119.800 -0.446 0.000 2.515 34 Q HA 0.190 4.530 4.340 0.000 0.000 0.214 34 Q C -0.493 175.115 176.000 -0.653 0.000 0.971 34 Q CA 0.869 56.312 55.803 -0.600 0.000 0.952 34 Q CB -0.694 27.549 28.738 -0.825 0.000 0.999 34 Q HN 0.677 nan 8.270 nan 0.000 0.524 35 F N -0.572 119.379 119.950 -0.000 0.000 2.838 35 F HA 0.339 4.866 4.527 -0.000 0.000 0.329 35 F C -0.135 175.665 175.800 -0.000 0.000 1.116 35 F CA -1.282 56.718 58.000 -0.000 0.000 1.155 35 F CB 1.144 40.144 39.000 -0.000 0.000 1.106 35 F HN 0.172 nan 8.300 nan 0.000 0.538 36 c N 3.009 121.671 118.600 0.104 0.000 3.087 36 c HA 0.211 4.782 4.570 0.000 0.000 0.386 36 c C -1.751 172.353 174.090 0.022 0.000 1.013 36 c CA -0.957 55.411 56.329 0.066 0.000 1.287 36 c CB 0.022 42.577 42.510 0.075 0.000 1.615 36 c HN 0.141 nan 8.230 nan 0.000 0.536 37 P HA -0.167 nan 4.420 nan 0.000 0.228 37 P C -0.018 177.279 177.300 -0.004 0.000 1.143 37 P CA 1.290 64.387 63.100 -0.006 0.000 0.771 37 P CB -0.216 31.483 31.700 -0.003 0.000 0.764 38 R N -1.811 118.691 120.500 0.004 0.000 2.673 38 R HA 0.572 4.912 4.340 0.000 0.000 0.281 38 R C -1.042 175.261 176.300 0.005 0.000 0.991 38 R CA -1.218 54.883 56.100 0.003 0.000 0.896 38 R CB 1.328 31.631 30.300 0.005 0.000 1.201 38 R HN -0.282 nan 8.270 nan 0.000 0.457 39 V N 2.912 122.827 119.914 0.002 0.000 2.458 39 V HA 0.023 4.143 4.120 0.000 0.000 0.287 39 V C -0.289 175.809 176.094 0.007 0.000 1.009 39 V CA 0.744 63.046 62.300 0.004 0.000 1.091 39 V CB 0.088 31.912 31.823 0.001 0.000 0.960 39 V HN 0.813 nan 8.190 nan 0.000 0.476 40 E N 6.716 126.921 120.200 0.010 0.000 2.212 40 E HA 0.600 4.950 4.350 0.000 0.000 0.270 40 E C -0.853 175.752 176.600 0.009 0.000 0.956 40 E CA -0.724 55.682 56.400 0.010 0.000 0.825 40 E CB 2.487 32.196 29.700 0.014 0.000 1.167 40 E HN 0.610 nan 8.360 nan 0.000 0.400 41 I N 3.066 123.640 120.570 0.008 0.000 2.517 41 I HA 0.246 4.416 4.170 0.000 0.000 0.280 41 I C -1.153 174.968 176.117 0.007 0.000 1.061 41 I CA -0.669 60.636 61.300 0.007 0.000 1.091 41 I CB 0.954 38.958 38.000 0.005 0.000 1.205 41 I HN 0.305 nan 8.210 nan 0.000 0.459 42 I N 5.481 126.055 120.570 0.007 0.000 2.315 42 I HA 0.444 4.614 4.170 0.000 0.000 0.291 42 I C 0.609 176.729 176.117 0.005 0.000 1.006 42 I CA -0.040 61.264 61.300 0.006 0.000 1.265 42 I CB 1.599 39.603 38.000 0.007 0.000 1.387 42 I HN 0.544 nan 8.210 nan 0.000 0.475 43 A N 4.790 127.612 122.820 0.004 0.000 2.249 43 A HA 0.660 4.980 4.320 0.000 0.000 0.314 43 A C 0.060 177.646 177.584 0.003 0.000 1.290 43 A CA -0.426 51.613 52.037 0.004 0.000 0.893 43 A CB 0.005 19.007 19.000 0.003 0.000 1.165 43 A HN 0.644 nan 8.150 nan 0.000 0.530 44 T N 4.980 119.536 114.554 0.003 0.000 2.771 44 T HA 0.408 4.758 4.350 0.000 0.000 0.291 44 T C 0.230 174.931 174.700 0.002 0.000 0.954 44 T CA -0.186 61.915 62.100 0.003 0.000 1.045 44 T CB 0.284 69.154 68.868 0.003 0.000 0.917 44 T HN 0.558 nan 8.240 nan 0.000 0.484 45 M N 3.133 122.734 119.600 0.002 0.000 2.277 45 M HA 0.378 4.858 4.480 0.000 0.000 0.350 45 M C 1.291 177.592 176.300 0.002 0.000 1.180 45 M CA -0.731 54.570 55.300 0.002 0.000 1.103 45 M CB 1.183 33.784 32.600 0.002 0.000 1.577 45 M HN 0.553 nan 8.290 nan 0.000 0.459 46 K N 1.394 121.795 120.400 0.001 0.000 1.970 46 K HA -0.063 4.257 4.320 0.000 0.000 0.225 46 K C 0.299 176.900 176.600 0.001 0.000 1.045 46 K CA 1.169 57.457 56.287 0.001 0.000 1.002 46 K CB -0.192 32.309 32.500 0.001 0.000 0.743 46 K HN 0.426 nan 8.250 nan 0.000 0.445 47 K N 2.257 122.657 120.400 0.001 0.000 2.548 47 K HA -0.139 4.181 4.320 0.000 0.000 0.277 47 K C 0.341 176.941 176.600 0.001 0.000 1.001 47 K CA 0.502 56.790 56.287 0.001 0.000 1.102 47 K CB 0.294 32.794 32.500 0.001 0.000 0.848 47 K HN 0.196 nan 8.250 nan 0.000 0.487 48 K N 1.523 121.923 120.400 0.001 0.000 2.938 48 K HA -0.223 4.097 4.320 0.000 0.000 0.250 48 K C 0.403 177.004 176.600 0.001 0.000 0.939 48 K CA 1.114 57.401 56.287 0.001 0.000 0.694 48 K CB -1.882 30.619 32.500 0.001 0.000 1.267 48 K HN 0.997 nan 8.250 nan 0.000 0.483 49 G N 0.970 109.770 108.800 0.001 0.000 2.332 49 G HA2 -0.373 3.587 3.960 0.000 0.000 0.275 49 G HA3 -0.373 3.587 3.960 0.000 0.000 0.275 49 G C 0.133 175.033 174.900 0.001 0.000 0.825 49 G CA 0.966 46.067 45.100 0.001 0.000 1.070 49 G HN 0.877 nan 8.290 nan 0.000 0.470 50 E N -0.213 119.988 120.200 0.001 0.000 2.392 50 E HA 0.512 4.862 4.350 0.000 0.000 0.256 50 E C 0.118 176.719 176.600 0.002 0.000 1.145 50 E CA -0.500 55.901 56.400 0.002 0.000 0.929 50 E CB 0.859 30.560 29.700 0.001 0.000 0.998 50 E HN 0.071 nan 8.360 nan 0.000 0.442 51 K N 1.936 122.338 120.400 0.002 0.000 2.207 51 K HA 0.425 4.745 4.320 0.000 0.000 0.255 51 K C -0.658 175.944 176.600 0.003 0.000 0.941 51 K CA -0.817 55.472 56.287 0.003 0.000 0.825 51 K CB 1.901 34.402 32.500 0.003 0.000 1.119 51 K HN 0.590 nan 8.250 nan 0.000 0.430 52 R N 1.877 122.379 120.500 0.003 0.000 2.508 52 R HA 0.239 4.579 4.340 0.000 0.000 0.283 52 R C -1.331 174.971 176.300 0.004 0.000 1.120 52 R CA -0.461 55.641 56.100 0.004 0.000 0.958 52 R CB 0.944 31.246 30.300 0.003 0.000 1.215 52 R HN 0.717 nan 8.270 nan 0.000 0.427 53 c N 5.653 124.256 118.600 0.005 0.000 2.576 53 c HA 0.346 4.917 4.570 0.000 0.000 0.401 53 c C 0.869 174.962 174.090 0.005 0.000 1.314 53 c CA -0.452 55.880 56.329 0.005 0.000 1.855 53 c CB -0.623 41.891 42.510 0.006 0.000 2.537 53 c HN 0.589 nan 8.230 nan 0.000 0.578 54 L N 3.418 124.644 121.223 0.005 0.000 2.431 54 L HA 0.397 4.737 4.340 0.000 0.000 0.260 54 L C 0.670 177.542 176.870 0.004 0.000 1.098 54 L CA -0.340 54.502 54.840 0.004 0.000 0.800 54 L CB 0.392 42.454 42.059 0.003 0.000 1.210 54 L HN 0.651 nan 8.230 nan 0.000 0.465 55 N N 2.666 121.368 118.700 0.003 0.000 2.558 55 N HA 0.137 4.877 4.740 0.000 0.000 0.233 55 N C -1.894 173.618 175.510 0.003 0.000 1.038 55 N CA -1.711 51.341 53.050 0.003 0.000 0.934 55 N CB 1.257 39.745 38.487 0.002 0.000 1.175 55 N HN 0.297 nan 8.380 nan 0.000 0.512 56 P HA -0.100 nan 4.420 nan 0.000 0.238 56 P C 0.344 177.645 177.300 0.001 0.000 1.175 56 P CA 0.872 63.974 63.100 0.002 0.000 0.757 56 P CB 0.617 32.318 31.700 0.002 0.000 0.839 57 E N -0.332 119.868 120.200 0.001 0.000 2.256 57 E HA 0.088 4.438 4.350 0.000 0.000 0.198 57 E C 0.399 176.999 176.600 0.001 0.000 0.908 57 E CA 0.174 56.575 56.400 0.001 0.000 0.915 57 E CB -0.308 29.392 29.700 0.001 0.000 0.890 57 E HN -0.037 nan 8.360 nan 0.000 0.484 58 S N 2.100 117.800 115.700 0.001 0.000 2.702 58 S HA -0.101 4.369 4.470 0.000 0.000 0.314 58 S C 0.918 175.519 174.600 0.001 0.000 1.244 58 S CA 0.233 58.434 58.200 0.001 0.000 1.058 58 S CB 0.534 63.734 63.200 0.001 0.000 0.783 58 S HN 0.130 nan 8.310 nan 0.000 0.503 59 K N 3.909 124.309 120.400 0.001 0.000 2.286 59 K HA -0.127 4.193 4.320 0.000 0.000 0.203 59 K C 1.899 178.499 176.600 0.001 0.000 1.045 59 K CA 1.598 57.885 56.287 0.001 0.000 0.935 59 K CB -0.601 31.900 32.500 0.000 0.000 0.737 59 K HN 0.664 nan 8.250 nan 0.000 0.460 60 A N 0.888 123.709 122.820 0.001 0.000 1.877 60 A HA -0.134 4.186 4.320 0.000 0.000 0.216 60 A C 1.927 179.512 177.584 0.001 0.000 1.186 60 A CA 1.629 53.667 52.037 0.001 0.000 0.620 60 A CB -0.560 18.441 19.000 0.001 0.000 0.822 60 A HN 0.265 nan 8.150 nan 0.000 0.443 61 I N 0.427 120.998 120.570 0.001 0.000 2.091 61 I HA -0.303 3.867 4.170 0.000 0.000 0.239 61 I C 2.212 178.330 176.117 0.001 0.000 1.061 61 I CA 2.079 63.380 61.300 0.002 0.000 1.317 61 I CB -1.602 36.399 38.000 0.002 0.000 1.031 61 I HN 0.381 nan 8.210 nan 0.000 0.401 62 K N 0.770 121.171 120.400 0.001 0.000 2.144 62 K HA -0.220 4.100 4.320 0.000 0.000 0.209 62 K C 1.747 178.347 176.600 0.001 0.000 1.047 62 K CA 1.764 58.051 56.287 0.001 0.000 0.927 62 K CB -0.332 32.169 32.500 0.000 0.000 0.716 62 K HN 0.444 nan 8.250 nan 0.000 0.454 63 N N 0.792 119.492 118.700 0.001 0.000 2.290 63 N HA -0.083 4.657 4.740 0.000 0.000 0.179 63 N C 1.831 177.342 175.510 0.001 0.000 1.016 63 N CA 0.618 53.669 53.050 0.001 0.000 0.871 63 N CB -0.260 38.227 38.487 0.001 0.000 0.987 63 N HN 0.064 nan 8.380 nan 0.000 0.431 64 L N 1.242 122.466 121.223 0.001 0.000 2.012 64 L HA -0.078 4.263 4.340 0.000 0.000 0.210 64 L C 1.815 178.685 176.870 0.002 0.000 1.073 64 L CA 1.370 56.211 54.840 0.001 0.000 0.748 64 L CB -0.704 41.356 42.059 0.002 0.000 0.891 64 L HN -0.036 nan 8.230 nan 0.000 0.431 65 L N -0.452 120.772 121.223 0.002 0.000 2.191 65 L HA -0.196 4.144 4.340 0.000 0.000 0.212 65 L C 2.419 179.290 176.870 0.002 0.000 1.103 65 L CA 1.667 56.508 54.840 0.002 0.000 0.769 65 L CB -0.770 41.290 42.059 0.002 0.000 0.908 65 L HN 0.306 nan 8.230 nan 0.000 0.438 66 K N -1.081 119.320 120.400 0.001 0.000 2.021 66 K HA 0.025 4.345 4.320 0.000 0.000 0.205 66 K C 2.227 178.828 176.600 0.001 0.000 1.047 66 K CA 1.064 57.352 56.287 0.001 0.000 0.943 66 K CB -0.417 32.083 32.500 0.001 0.000 0.725 66 K HN 0.231 nan 8.250 nan 0.000 0.439 67 A N 1.458 124.279 122.820 0.001 0.000 1.917 67 A HA -0.127 4.193 4.320 0.000 0.000 0.219 67 A C 1.774 179.359 177.584 0.001 0.000 1.182 67 A CA 1.452 53.490 52.037 0.001 0.000 0.633 67 A CB -0.724 18.277 19.000 0.001 0.000 0.819 67 A HN 0.113 nan 8.150 nan 0.000 0.448 68 V N 0.915 120.830 119.914 0.001 0.000 3.102 68 V HA 0.215 4.335 4.120 0.000 0.000 0.371 68 V C 0.119 176.214 176.094 0.002 0.000 1.414 68 V CA 0.429 62.730 62.300 0.002 0.000 1.565 68 V CB -1.773 30.051 31.823 0.002 0.000 1.273 68 V HN 0.434 nan 8.190 nan 0.000 0.478 69 S N -0.182 115.519 115.700 0.001 0.000 2.752 69 S HA 1.019 5.489 4.470 0.000 0.000 0.284 69 S C -0.146 174.455 174.600 0.001 0.000 1.189 69 S CA -0.203 57.998 58.200 0.001 0.000 0.835 69 S CB 2.338 65.539 63.200 0.001 0.000 1.192 69 S HN 0.673 nan 8.310 nan 0.000 0.506 70 K N 0.000 120.401 120.400 0.001 0.000 2.780 70 K HA 0.000 4.320 4.320 0.000 0.000 0.191 70 K CA 0.000 nan 56.287 nan 0.000 0.838 70 K CB 0.000 nan 32.500 nan 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543