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 3fik_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N -0.673 108.127 108.800 -0.001 0.000 2.606 7 G HA2 0.675 4.635 3.960 -0.000 0.000 0.300 7 G HA3 0.675 4.635 3.960 -0.000 0.000 0.300 7 G C -0.172 174.727 174.900 -0.001 0.000 1.360 7 G CA 0.391 45.491 45.100 -0.001 0.000 0.783 7 G HN 1.154 nan 8.290 nan 0.000 0.484 8 S N -1.681 114.018 115.700 -0.001 0.000 2.760 8 S HA 0.244 4.714 4.470 -0.000 0.000 0.263 8 S C 0.647 175.247 174.600 -0.001 0.000 1.007 8 S CA 0.703 58.902 58.200 -0.001 0.000 1.358 8 S CB 0.713 63.913 63.200 -0.001 0.000 1.228 8 S HN 1.021 nan 8.310 nan 0.000 0.684 9 T N 1.357 115.911 114.554 -0.001 0.000 3.502 9 T HA 0.239 4.589 4.350 -0.000 0.000 0.310 9 T C -0.438 174.262 174.700 -0.000 0.000 0.902 9 T CA -0.268 61.831 62.100 -0.001 0.000 0.964 9 T CB 0.100 68.968 68.868 -0.001 0.000 1.200 9 T HN 0.114 nan 8.240 nan 0.000 0.599 10 R N 2.131 122.631 120.500 -0.000 0.000 2.442 10 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 10 R C -0.442 175.858 176.300 -0.000 0.000 1.069 10 R CA -0.041 56.059 56.100 -0.000 0.000 1.022 10 R CB 0.382 30.682 30.300 -0.000 0.000 0.976 10 R HN 0.393 nan 8.270 nan 0.000 0.443 11 N N -0.257 118.443 118.700 0.000 0.000 2.489 11 N HA 0.300 5.040 4.740 -0.000 0.000 0.284 11 N C 0.150 175.661 175.510 0.000 0.000 1.158 11 N CA -0.424 52.626 53.050 0.000 0.000 0.965 11 N CB 1.244 39.731 38.487 0.000 0.000 1.195 11 N HN 0.591 nan 8.380 nan 0.000 0.506 12 G N -0.050 108.750 108.800 0.000 0.000 2.588 12 G HA2 0.479 4.439 3.960 -0.000 0.000 0.281 12 G HA3 0.479 4.439 3.960 -0.000 0.000 0.281 12 G C -0.306 174.595 174.900 0.001 0.000 1.236 12 G CA -0.314 44.786 45.100 0.001 0.000 0.969 12 G HN 0.330 nan 8.290 nan 0.000 0.504 13 R N -1.117 119.384 120.500 0.002 0.000 2.922 13 R HA 0.570 4.910 4.340 -0.000 0.000 0.256 13 R C -1.377 174.926 176.300 0.004 0.000 1.138 13 R CA -0.838 55.264 56.100 0.003 0.000 0.995 13 R CB 0.996 31.298 30.300 0.004 0.000 1.226 13 R HN 0.692 nan 8.270 nan 0.000 0.481 14 D N -1.031 119.372 120.400 0.006 0.000 4.030 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.222 14 D C -0.102 176.203 176.300 0.007 0.000 1.288 14 D CA 0.511 54.516 54.000 0.007 0.000 0.865 14 D CB -0.138 40.667 40.800 0.007 0.000 0.486 14 D HN 0.459 nan 8.370 nan 0.000 0.213 15 S N 2.743 118.448 115.700 0.009 0.000 2.345 15 S HA 0.023 4.493 4.470 -0.000 0.000 0.219 15 S C 0.800 175.407 174.600 0.010 0.000 1.031 15 S CA 1.373 59.578 58.200 0.009 0.000 0.984 15 S CB -0.051 63.154 63.200 0.009 0.000 0.874 15 S HN 0.708 nan 8.310 nan 0.000 0.451 16 E N -1.998 118.210 120.200 0.013 0.000 2.439 16 E HA 0.688 5.038 4.350 -0.000 0.000 0.279 16 E C -1.129 175.483 176.600 0.019 0.000 1.077 16 E CA -0.691 55.718 56.400 0.015 0.000 0.849 16 E CB 1.406 31.116 29.700 0.016 0.000 1.408 16 E HN 0.059 nan 8.360 nan 0.000 0.457 17 A N 0.234 123.067 122.820 0.022 0.000 2.500 17 A HA 0.162 4.482 4.320 -0.000 0.000 0.210 17 A C -0.366 177.237 177.584 0.032 0.000 1.342 17 A CA -0.455 51.598 52.037 0.028 0.000 1.079 17 A CB 0.233 19.248 19.000 0.024 0.000 1.112 17 A HN 0.241 nan 8.150 nan 0.000 0.470 18 K N 1.221 121.639 120.400 0.030 0.000 2.127 18 K HA 0.446 4.766 4.320 -0.000 0.000 0.240 18 K C 0.391 177.017 176.600 0.043 0.000 1.024 18 K CA -0.537 55.769 56.287 0.032 0.000 0.918 18 K CB 0.604 33.119 32.500 0.025 0.000 1.108 18 K HN 0.665 nan 8.250 nan 0.000 0.485 19 R N 0.088 120.621 120.500 0.054 0.000 2.679 19 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 19 R C -0.154 176.192 176.300 0.076 0.000 1.076 19 R CA -0.724 55.421 56.100 0.075 0.000 1.160 19 R CB 0.021 30.389 30.300 0.114 0.000 1.054 19 R HN 0.257 nan 8.270 nan 0.000 0.507 20 L N 1.294 122.571 121.223 0.090 0.000 2.276 20 L HA 0.506 4.846 4.340 -0.000 0.000 0.286 20 L C -0.215 176.766 176.870 0.184 0.000 1.024 20 L CA 0.781 55.680 54.840 0.099 0.000 0.826 20 L CB 0.942 43.043 42.059 0.070 0.000 1.211 20 L HN 0.999 nan 8.230 nan 0.000 0.422 21 G N 3.531 112.439 108.800 0.180 0.000 3.190 21 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 21 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 21 G C -1.193 173.841 174.900 0.223 0.000 1.033 21 G CA -0.537 44.695 45.100 0.220 0.000 0.797 21 G HN 0.682 nan 8.290 nan 0.000 0.567 22 V N 4.716 124.640 119.914 0.017 0.000 2.350 22 V HA 0.573 4.693 4.120 -0.000 0.000 0.276 22 V C 1.192 177.181 176.094 -0.174 0.000 1.028 22 V CA 0.512 62.815 62.300 0.004 0.000 0.860 22 V CB 0.845 32.654 31.823 -0.024 0.000 0.990 22 V HN 1.661 nan 8.190 nan 0.000 0.453 23 K N 4.332 124.703 120.400 -0.049 0.000 2.458 23 K HA -0.323 3.997 4.320 -0.000 0.000 0.146 23 K C 0.192 176.313 176.600 -0.798 0.000 1.423 23 K CA 1.102 57.265 56.287 -0.207 0.000 0.757 23 K CB -0.627 31.909 32.500 0.060 0.000 0.547 23 K HN 0.542 nan 8.250 nan 0.000 1.002 24 R N 0.301 120.567 120.500 -0.390 0.000 2.711 24 R HA -0.201 4.139 4.340 -0.000 0.000 0.253 24 R C -0.901 175.142 176.300 -0.428 0.000 0.879 24 R CA 1.106 57.020 56.100 -0.311 0.000 0.686 24 R CB -1.680 28.505 30.300 -0.192 0.000 1.618 24 R HN 0.286 nan 8.270 nan 0.000 0.525 25 F N -1.522 118.431 119.950 0.005 0.000 2.618 25 F HA 0.504 5.030 4.527 -0.000 0.000 0.332 25 F C 1.621 177.415 175.800 -0.009 0.000 1.061 25 F CA -0.449 57.548 58.000 -0.004 0.000 0.974 25 F CB 1.389 40.380 39.000 -0.015 0.000 1.310 25 F HN 0.106 nan 8.300 nan 0.000 0.491 26 G N -0.514 108.416 108.800 0.217 0.000 3.020 26 G HA2 0.446 4.406 3.960 -0.000 0.000 0.217 26 G HA3 0.446 4.406 3.960 -0.000 0.000 0.217 26 G C 0.505 175.446 174.900 0.068 0.000 1.144 26 G CA 0.191 45.354 45.100 0.105 0.000 0.760 26 G HN 1.186 nan 8.290 nan 0.000 0.548 27 G N 0.014 108.845 108.800 0.052 0.000 2.814 27 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.677 27 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.677 27 G C -0.076 174.787 174.900 -0.062 0.000 1.429 27 G CA 0.109 45.182 45.100 -0.046 0.000 0.868 27 G HN 0.321 nan 8.290 nan 0.000 0.553 28 E N -1.024 119.114 120.200 -0.103 0.000 2.671 28 E HA 0.410 4.760 4.350 -0.000 0.000 0.204 28 E C 0.681 177.232 176.600 -0.081 0.000 0.940 28 E CA 0.823 57.173 56.400 -0.084 0.000 1.328 28 E CB 0.790 30.426 29.700 -0.107 0.000 1.214 28 E HN 1.685 nan 8.360 nan 0.000 0.624 29 S N 0.088 115.729 115.700 -0.099 0.000 3.808 29 S HA -0.131 4.339 4.470 -0.000 0.000 0.312 29 S C -0.675 173.846 174.600 -0.131 0.000 1.134 29 S CA 0.610 58.765 58.200 -0.074 0.000 0.884 29 S CB -1.077 62.116 63.200 -0.011 0.000 0.918 29 S HN 0.639 nan 8.310 nan 0.000 0.523 30 V N 0.634 120.353 119.914 -0.324 0.000 2.848 30 V HA 0.475 4.595 4.120 -0.000 0.000 0.252 30 V C -1.676 174.102 176.094 -0.526 0.000 1.760 30 V CA -0.641 61.258 62.300 -0.669 0.000 0.901 30 V CB 1.453 32.937 31.823 -0.565 0.000 1.324 30 V HN 0.395 nan 8.190 nan 0.000 0.464 31 L N 4.814 125.662 121.223 -0.624 0.000 2.333 31 L HA 0.871 5.211 4.340 -0.000 0.000 0.263 31 L C 0.996 177.586 176.870 -0.468 0.000 1.014 31 L CA -0.067 54.436 54.840 -0.562 0.000 0.820 31 L CB 2.197 43.933 42.059 -0.538 0.000 1.352 31 L HN 0.841 nan 8.230 nan 0.000 0.421 32 A N 0.637 123.193 122.820 -0.440 0.000 2.252 32 A HA 0.210 4.530 4.320 -0.000 0.000 0.213 32 A C 1.622 179.139 177.584 -0.112 0.000 1.188 32 A CA 0.769 52.673 52.037 -0.221 0.000 0.863 32 A CB -0.145 18.767 19.000 -0.148 0.000 0.893 32 A HN 0.897 nan 8.150 nan 0.000 0.495 33 G N 0.202 108.904 108.800 -0.165 0.000 2.650 33 G HA2 0.181 4.141 3.960 -0.000 0.000 0.214 33 G HA3 0.181 4.141 3.960 -0.000 0.000 0.214 33 G C 0.673 175.643 174.900 0.118 0.000 1.136 33 G CA 0.960 46.146 45.100 0.142 0.000 0.789 33 G HN 0.772 nan 8.290 nan 0.000 0.536 34 S N -0.800 114.905 115.700 0.010 0.000 2.594 34 S HA 0.690 5.160 4.470 -0.000 0.000 0.322 34 S C -0.275 174.359 174.600 0.056 0.000 1.085 34 S CA -0.780 57.462 58.200 0.070 0.000 1.116 34 S CB 1.562 64.851 63.200 0.148 0.000 0.979 34 S HN 0.218 nan 8.310 nan 0.000 0.465 35 I N 1.812 122.434 120.570 0.088 0.000 3.464 35 I HA 0.258 4.428 4.170 -0.000 0.000 0.351 35 I C -1.762 174.408 176.117 0.089 0.000 1.203 35 I CA -0.173 61.184 61.300 0.094 0.000 0.945 35 I CB 0.244 38.277 38.000 0.055 0.000 2.620 35 I HN 0.565 nan 8.210 nan 0.000 0.817 36 I N 2.356 122.978 120.570 0.086 0.000 2.396 36 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 36 I C 0.303 176.463 176.117 0.072 0.000 0.999 36 I CA -0.454 60.886 61.300 0.066 0.000 1.310 36 I CB 1.294 39.325 38.000 0.052 0.000 1.404 36 I HN -0.066 nan 8.210 nan 0.000 0.496 37 V N 2.651 122.602 119.914 0.061 0.000 3.019 37 V HA 0.686 4.806 4.120 -0.000 0.000 0.317 37 V C 0.377 176.495 176.094 0.040 0.000 1.094 37 V CA -1.090 61.251 62.300 0.069 0.000 1.000 37 V CB 1.649 33.514 31.823 0.069 0.000 1.060 37 V HN 0.796 nan 8.190 nan 0.000 0.443 38 R N -0.659 119.859 120.500 0.030 0.000 3.951 38 R HA -0.142 4.198 4.340 -0.000 0.000 0.352 38 R C 0.057 176.343 176.300 -0.023 0.000 1.178 38 R CA 1.345 57.436 56.100 -0.016 0.000 0.949 38 R CB -1.580 28.711 30.300 -0.015 0.000 1.452 38 R HN 0.907 nan 8.270 nan 0.000 0.540 39 Q N 0.114 119.913 119.800 -0.002 0.000 2.313 39 Q HA 0.229 4.569 4.340 -0.000 0.000 0.255 39 Q C -0.538 175.468 176.000 0.011 0.000 0.944 39 Q CA -0.534 55.261 55.803 -0.014 0.000 0.881 39 Q CB 1.307 30.032 28.738 -0.021 0.000 1.375 39 Q HN 0.266 nan 8.270 nan 0.000 0.422 40 R N 2.166 122.661 120.500 -0.009 0.000 2.359 40 R HA 0.159 4.499 4.340 -0.000 0.000 0.242 40 R C 0.597 176.872 176.300 -0.042 0.000 0.809 40 R CA 0.709 56.821 56.100 0.019 0.000 1.067 40 R CB -0.401 29.974 30.300 0.126 0.000 1.693 40 R HN 0.542 nan 8.270 nan 0.000 0.451 41 G N 0.542 109.292 108.800 -0.084 0.000 2.887 41 G HA2 0.034 3.994 3.960 -0.000 0.000 0.211 41 G HA3 0.034 3.994 3.960 -0.000 0.000 0.211 41 G C 0.637 175.343 174.900 -0.323 0.000 1.152 41 G CA 0.805 45.855 45.100 -0.082 0.000 0.769 41 G HN 0.268 nan 8.290 nan 0.000 0.541 42 T N 0.262 114.579 114.554 -0.394 0.000 3.039 42 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 42 T C 0.720 174.976 174.700 -0.739 0.000 1.052 42 T CA 0.353 62.201 62.100 -0.419 0.000 1.125 42 T CB 0.341 69.081 68.868 -0.213 0.000 0.908 42 T HN 0.104 nan 8.240 nan 0.000 0.473 43 K N 1.655 121.615 120.400 -0.734 0.000 2.394 43 K HA 0.534 4.854 4.320 -0.000 0.000 0.260 43 K C -1.602 174.535 176.600 -0.771 0.000 0.967 43 K CA -0.529 55.347 56.287 -0.684 0.000 0.855 43 K CB 1.392 33.728 32.500 -0.274 0.000 1.101 43 K HN 0.079 nan 8.250 nan 0.000 0.433 44 F N 1.159 120.868 119.950 -0.403 0.000 2.450 44 F HA 0.294 4.821 4.527 0.000 0.000 0.332 44 F C 0.530 176.331 175.800 0.001 0.000 1.093 44 F CA -0.961 56.883 58.000 -0.260 0.000 1.003 44 F CB 0.930 39.648 39.000 -0.469 0.000 1.151 44 F HN 0.422 nan 8.300 nan 0.000 0.474 45 H N 1.542 120.722 119.070 0.183 0.000 2.481 45 H HA 0.847 5.403 4.556 -0.000 0.000 0.333 45 H C -0.905 174.505 175.328 0.137 0.000 1.066 45 H CA -0.669 55.455 56.048 0.127 0.000 1.209 45 H CB 1.296 31.107 29.762 0.080 0.000 1.445 45 H HN 0.881 nan 8.280 nan 0.000 0.488 46 A N 1.601 124.636 122.820 0.357 0.000 2.536 46 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 46 A C 0.566 178.243 177.584 0.155 0.000 1.119 46 A CA -0.111 52.044 52.037 0.196 0.000 0.654 46 A CB 0.596 19.715 19.000 0.197 0.000 1.291 46 A HN 1.020 nan 8.150 nan 0.000 0.439 47 G N -2.102 106.751 108.800 0.087 0.000 2.278 47 G HA2 0.381 4.341 3.960 -0.000 0.000 0.210 47 G HA3 0.381 4.341 3.960 -0.000 0.000 0.210 47 G C 0.637 175.556 174.900 0.031 0.000 1.000 47 G CA 1.233 46.368 45.100 0.059 0.000 0.635 47 G HN 2.541 nan 8.290 nan 0.000 0.495 48 A N -0.453 122.378 122.820 0.018 0.000 2.359 48 A HA 0.498 4.818 4.320 -0.000 0.000 0.221 48 A C -0.319 177.250 177.584 -0.025 0.000 2.850 48 A CA 0.994 53.030 52.037 -0.000 0.000 1.649 48 A CB -0.796 18.203 19.000 -0.001 0.000 0.269 48 A HN 1.988 nan 8.150 nan 0.000 0.616 49 N N -0.989 117.681 118.700 -0.051 0.000 2.745 49 N HA 0.439 5.179 4.740 -0.000 0.000 0.256 49 N C -0.010 175.396 175.510 -0.173 0.000 1.268 49 N CA 0.045 53.012 53.050 -0.139 0.000 0.887 49 N CB 1.147 39.487 38.487 -0.244 0.000 1.575 49 N HN 0.684 nan 8.380 nan 0.000 0.496 50 V N -3.450 116.362 119.914 -0.170 0.000 3.572 50 V HA 0.618 4.738 4.120 -0.000 0.000 0.260 50 V C 1.135 177.164 176.094 -0.108 0.000 1.324 50 V CA 0.763 63.013 62.300 -0.083 0.000 1.068 50 V CB -0.881 30.931 31.823 -0.019 0.000 0.837 50 V HN 1.262 nan 8.190 nan 0.000 0.450 51 G N 0.281 108.964 108.800 -0.196 0.000 2.752 51 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.234 51 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.234 51 G C 0.051 174.966 174.900 0.024 0.000 1.367 51 G CA -0.151 44.926 45.100 -0.038 0.000 0.879 51 G HN 1.775 nan 8.290 nan 0.000 0.563 52 C N -2.309 117.028 119.300 0.061 0.000 0.168 52 C HA 0.433 4.893 4.460 -0.000 0.000 0.017 52 C C 1.304 176.223 174.990 -0.117 0.000 0.171 52 C CA 0.693 59.702 59.018 -0.015 0.000 0.499 52 C CB -1.239 26.467 27.740 -0.056 0.000 3.212 52 C HN 2.775 nan 8.230 nan 0.000 1.118 53 G N 1.053 109.760 108.800 -0.155 0.000 3.183 53 G HA2 0.688 4.648 3.960 -0.000 0.000 0.247 53 G HA3 0.688 4.648 3.960 -0.000 0.000 0.247 53 G C 0.312 175.089 174.900 -0.205 0.000 1.211 53 G CA 0.409 45.400 45.100 -0.181 0.000 0.835 53 G HN 0.916 nan 8.290 nan 0.000 0.604 54 R N 0.070 120.492 120.500 -0.130 0.000 2.091 54 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 54 R C 1.323 177.615 176.300 -0.014 0.000 1.136 54 R CA 2.494 58.545 56.100 -0.083 0.000 0.959 54 R CB -0.494 29.778 30.300 -0.048 0.000 0.856 54 R HN 0.418 nan 8.270 nan 0.000 0.437 55 D N -1.233 119.188 120.400 0.035 0.000 2.350 55 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 55 D C -0.295 176.175 176.300 0.284 0.000 1.031 55 D CA 0.397 54.484 54.000 0.146 0.000 0.861 55 D CB 0.143 40.995 40.800 0.086 0.000 0.926 55 D HN 0.393 nan 8.370 nan 0.000 0.520 56 H N -1.536 117.542 119.070 0.014 0.000 3.033 56 H HA -0.112 4.444 4.556 0.000 0.000 0.261 56 H C -0.520 174.837 175.328 0.048 0.000 1.269 56 H CA 0.404 56.468 56.048 0.027 0.000 1.111 56 H CB -2.710 27.068 29.762 0.027 0.000 1.266 56 H HN -0.071 nan 8.280 nan 0.000 0.365 57 T N 2.539 117.143 114.554 0.084 0.000 2.750 57 T HA 0.307 4.657 4.350 -0.000 0.000 0.286 57 T C 1.219 176.018 174.700 0.165 0.000 0.911 57 T CA -0.451 61.719 62.100 0.116 0.000 1.130 57 T CB 0.278 69.208 68.868 0.104 0.000 0.873 57 T HN 0.200 nan 8.240 nan 0.000 0.536 58 L N 3.515 124.860 121.223 0.203 0.000 2.499 58 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 58 L C -0.063 177.005 176.870 0.331 0.000 1.234 58 L CA 0.042 55.048 54.840 0.277 0.000 0.839 58 L CB 0.063 42.276 42.059 0.256 0.000 1.104 58 L HN 0.585 nan 8.230 nan 0.000 0.500 59 F N 0.676 120.677 119.950 0.086 0.000 2.686 59 F HA 0.498 5.025 4.527 -0.000 0.000 0.315 59 F C -0.732 174.998 175.800 -0.117 0.000 1.088 59 F CA -0.753 57.236 58.000 -0.020 0.000 1.034 59 F CB 0.759 39.732 39.000 -0.044 0.000 1.280 59 F HN 0.511 nan 8.300 nan 0.000 0.463 60 A N 4.699 127.305 122.820 -0.357 0.000 2.327 60 A HA 0.612 4.932 4.320 -0.000 0.000 0.283 60 A C 0.108 177.660 177.584 -0.054 0.000 1.127 60 A CA -0.408 51.498 52.037 -0.219 0.000 0.810 60 A CB 0.751 19.595 19.000 -0.260 0.000 1.066 60 A HN 0.654 nan 8.150 nan 0.000 0.492 61 K N 0.290 120.695 120.400 0.008 0.000 2.374 61 K HA 0.457 4.777 4.320 -0.000 0.000 0.202 61 K C 0.112 176.724 176.600 0.019 0.000 1.040 61 K CA 0.874 57.202 56.287 0.069 0.000 1.085 61 K CB 0.696 33.218 32.500 0.036 0.000 0.873 61 K HN 0.825 nan 8.250 nan 0.000 0.539 62 A N 0.701 123.510 122.820 -0.020 0.000 2.602 62 A HA 0.478 4.798 4.320 -0.000 0.000 0.290 62 A C -1.577 175.980 177.584 -0.046 0.000 1.114 62 A CA -0.795 51.228 52.037 -0.023 0.000 0.683 62 A CB 0.695 19.686 19.000 -0.014 0.000 1.281 62 A HN 0.042 nan 8.150 nan 0.000 0.416 63 D N -0.454 119.926 120.400 -0.033 0.000 2.400 63 D HA 0.480 5.120 4.640 -0.000 0.000 0.238 63 D C 0.544 176.834 176.300 -0.016 0.000 1.157 63 D CA 2.192 56.173 54.000 -0.031 0.000 0.889 63 D CB 0.862 41.654 40.800 -0.014 0.000 1.199 63 D HN 1.115 nan 8.370 nan 0.000 0.436 64 G N -0.210 108.591 108.800 0.001 0.000 2.316 64 G HA2 0.421 4.381 3.960 -0.000 0.000 0.296 64 G HA3 0.421 4.381 3.960 -0.000 0.000 0.296 64 G C -1.521 173.428 174.900 0.081 0.000 1.399 64 G CA -0.951 44.164 45.100 0.025 0.000 0.833 64 G HN 0.557 nan 8.290 nan 0.000 0.565 65 K N -1.706 118.752 120.400 0.096 0.000 2.312 65 K HA 0.895 5.215 4.320 -0.000 0.000 0.236 65 K C -0.896 175.769 176.600 0.109 0.000 1.079 65 K CA -0.959 55.429 56.287 0.169 0.000 0.900 65 K CB 2.045 34.603 32.500 0.096 0.000 1.297 65 K HN 0.494 nan 8.250 nan 0.000 0.498 66 V N 0.693 120.664 119.914 0.094 0.000 2.864 66 V HA 0.328 4.448 4.120 -0.000 0.000 0.314 66 V C 0.060 176.094 176.094 -0.100 0.000 1.073 66 V CA -0.780 61.472 62.300 -0.079 0.000 0.956 66 V CB 1.638 33.359 31.823 -0.171 0.000 1.023 66 V HN 0.879 nan 8.190 nan 0.000 0.435 67 K N 1.702 121.983 120.400 -0.198 0.000 2.378 67 K HA 0.527 4.847 4.320 -0.000 0.000 0.222 67 K C -0.957 175.693 176.600 0.083 0.000 1.178 67 K CA 0.003 56.271 56.287 -0.032 0.000 0.827 67 K CB 0.293 32.794 32.500 0.002 0.000 1.412 67 K HN 0.404 nan 8.250 nan 0.000 0.443 68 F N 2.349 122.330 119.950 0.051 0.000 2.134 68 F HA -0.193 4.334 4.527 -0.000 0.000 0.495 68 F C -0.222 175.611 175.800 0.056 0.000 1.259 68 F CA -0.071 57.959 58.000 0.049 0.000 1.591 68 F CB -0.766 38.248 39.000 0.024 0.000 2.539 68 F HN 0.304 nan 8.300 nan 0.000 0.726 69 E N 1.400 121.758 120.200 0.264 0.000 2.445 69 E HA 0.832 5.182 4.350 -0.000 0.000 0.279 69 E C -1.480 175.250 176.600 0.217 0.000 1.018 69 E CA -0.864 55.642 56.400 0.177 0.000 0.816 69 E CB 2.150 31.903 29.700 0.088 0.000 1.356 69 E HN 0.722 nan 8.360 nan 0.000 0.462 70 V N -1.596 118.401 119.914 0.139 0.000 2.919 70 V HA 0.797 4.917 4.120 -0.000 0.000 0.316 70 V C 0.261 176.351 176.094 -0.006 0.000 1.077 70 V CA -0.335 62.068 62.300 0.171 0.000 0.977 70 V CB 1.508 33.421 31.823 0.149 0.000 1.039 70 V HN 1.002 nan 8.190 nan 0.000 0.441 71 K N 0.491 120.832 120.400 -0.098 0.000 2.313 71 K HA 0.190 4.510 4.320 -0.000 0.000 0.159 71 K C 0.520 177.016 176.600 -0.173 0.000 1.815 71 K CA 0.087 56.238 56.287 -0.226 0.000 1.013 71 K CB -0.488 31.776 32.500 -0.395 0.000 1.728 71 K HN 1.075 nan 8.250 nan 0.000 0.502 72 G N 2.589 111.455 108.800 0.110 0.000 2.583 72 G HA2 0.226 4.186 3.960 -0.000 0.000 0.275 72 G HA3 0.226 4.186 3.960 -0.000 0.000 0.275 72 G C -1.467 173.534 174.900 0.168 0.000 1.342 72 G CA -0.468 44.841 45.100 0.349 0.000 1.030 72 G HN 0.006 nan 8.290 nan 0.000 0.520 73 P HA 0.130 nan 4.420 nan 0.000 0.232 73 P C 1.004 178.350 177.300 0.077 0.000 1.170 73 P CA 0.808 63.957 63.100 0.081 0.000 0.824 73 P CB 0.467 32.202 31.700 0.059 0.000 0.896 74 K N 0.278 120.739 120.400 0.102 0.000 2.372 74 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 74 K C -0.188 176.475 176.600 0.104 0.000 1.022 74 K CA -0.026 56.314 56.287 0.087 0.000 1.125 74 K CB -0.665 31.883 32.500 0.080 0.000 0.855 74 K HN -0.166 nan 8.250 nan 0.000 0.524 75 N N 1.066 119.850 118.700 0.141 0.000 2.858 75 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 75 N C -1.135 174.504 175.510 0.216 0.000 1.092 75 N CA 0.507 53.653 53.050 0.161 0.000 0.675 75 N CB -1.456 37.091 38.487 0.100 0.000 0.959 75 N HN 0.284 nan 8.380 nan 0.000 0.558 76 R N 0.060 120.751 120.500 0.319 0.000 2.615 76 R HA 0.323 4.663 4.340 -0.000 0.000 0.270 76 R C 0.853 177.368 176.300 0.358 0.000 1.081 76 R CA -0.465 55.814 56.100 0.297 0.000 1.154 76 R CB 0.739 31.240 30.300 0.335 0.000 1.063 76 R HN 0.028 nan 8.270 nan 0.000 0.519 77 K N 0.964 121.429 120.400 0.108 0.000 2.168 77 K HA 0.300 4.620 4.320 -0.000 0.000 0.258 77 K C -1.095 175.464 176.600 -0.069 0.000 1.010 77 K CA 0.356 56.709 56.287 0.111 0.000 0.929 77 K CB 0.478 32.963 32.500 -0.026 0.000 0.998 77 K HN 0.329 nan 8.250 nan 0.000 0.479 78 F N 1.347 121.338 119.950 0.069 0.000 2.643 78 F HA 0.530 5.057 4.527 0.000 0.000 0.314 78 F C -0.629 175.202 175.800 0.052 0.000 1.096 78 F CA -1.141 56.911 58.000 0.086 0.000 0.953 78 F CB 1.554 40.655 39.000 0.168 0.000 1.345 78 F HN 0.303 nan 8.300 nan 0.000 0.468 79 I N 0.862 121.486 120.570 0.090 0.000 2.582 79 I HA 0.731 4.901 4.170 -0.000 0.000 0.292 79 I C -1.280 174.774 176.117 -0.105 0.000 1.066 79 I CA 0.208 61.396 61.300 -0.187 0.000 1.053 79 I CB 1.631 39.346 38.000 -0.475 0.000 1.241 79 I HN 0.524 nan 8.210 nan 0.000 0.421 80 S N 6.583 122.209 115.700 -0.122 0.000 2.547 80 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 80 S C -0.817 173.768 174.600 -0.025 0.000 1.150 80 S CA -0.622 57.611 58.200 0.055 0.000 0.850 80 S CB 1.804 65.062 63.200 0.096 0.000 1.118 80 S HN 0.688 nan 8.310 nan 0.000 0.461 81 I N -0.552 120.045 120.570 0.045 0.000 3.540 81 I HA 0.913 5.082 4.170 -0.000 0.000 0.288 81 I C -0.806 175.324 176.117 0.022 0.000 1.169 81 I CA -0.857 60.453 61.300 0.018 0.000 1.038 81 I CB 1.612 39.630 38.000 0.030 0.000 1.338 81 I HN 0.627 nan 8.210 nan 0.000 0.507 82 E N 1.626 121.837 120.200 0.018 0.000 2.446 82 E HA 0.615 4.965 4.350 -0.000 0.000 0.276 82 E C -1.518 175.090 176.600 0.013 0.000 0.969 82 E CA -1.180 55.230 56.400 0.016 0.000 0.800 82 E CB 1.555 31.263 29.700 0.014 0.000 1.341 82 E HN 0.855 nan 8.360 nan 0.000 0.460 83 A N 1.139 123.965 122.820 0.010 0.000 2.362 83 A HA 0.509 4.829 4.320 -0.000 0.000 0.276 83 A C -0.169 177.420 177.584 0.010 0.000 1.153 83 A CA -0.192 51.849 52.037 0.007 0.000 0.813 83 A CB 0.046 19.049 19.000 0.005 0.000 1.081 83 A HN 0.558 nan 8.150 nan 0.000 0.507 84 E N 0.000 120.206 120.200 0.010 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.408 56.400 0.013 0.000 0.976 84 E CB 0.000 29.713 29.700 0.022 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440