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 1tec_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYDVYFL PEGSPVTLDL RYNRVRVFYN DATA SEQUENCE PGTNVVNHVP HVG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.372 176.600 -0.380 0.000 0.988 8 K CA 0.000 56.134 56.287 -0.255 0.000 0.838 8 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 9 S N 1.274 116.537 115.700 -0.729 0.000 2.542 9 S HA 0.656 5.116 4.470 -0.018 0.000 0.276 9 S C -2.027 172.159 174.600 -0.689 0.000 1.148 9 S CA -0.627 57.299 58.200 -0.457 0.000 0.886 9 S CB 0.546 63.656 63.200 -0.149 0.000 1.109 9 S HN 0.392 nan 8.310 nan 0.000 0.458 10 F N 3.869 123.812 119.950 -0.012 0.000 2.550 10 F HA 0.394 4.910 4.527 -0.019 0.000 0.348 10 F C -2.081 173.703 175.800 -0.028 0.000 1.219 10 F CA -1.676 56.303 58.000 -0.033 0.000 1.203 10 F CB 1.412 40.372 39.000 -0.067 0.000 1.436 10 F HN 0.367 nan 8.300 nan 0.000 0.541 11 P HA -0.202 nan 4.420 nan 0.000 0.219 11 P C 1.574 178.875 177.300 0.001 0.000 1.146 11 P CA 1.245 64.372 63.100 0.045 0.000 0.808 11 P CB 0.199 31.911 31.700 0.020 0.000 0.779 12 E N 0.156 120.333 120.200 -0.039 0.000 2.338 12 E HA -0.098 4.241 4.350 -0.018 0.000 0.197 12 E C 1.556 177.971 176.600 -0.309 0.000 1.007 12 E CA 1.390 57.689 56.400 -0.170 0.000 0.849 12 E CB -1.061 28.525 29.700 -0.190 0.000 0.774 12 E HN 0.274 nan 8.360 nan 0.000 0.506 13 V N -0.853 118.898 119.914 -0.271 0.000 3.541 13 V HA 0.124 4.233 4.120 -0.018 0.000 0.267 13 V C 1.131 177.197 176.094 -0.048 0.000 1.213 13 V CA -0.325 61.844 62.300 -0.219 0.000 1.149 13 V CB -0.267 31.458 31.823 -0.162 0.000 0.822 13 V HN -0.060 nan 8.190 nan 0.000 0.462 14 V N 2.843 122.747 119.914 -0.017 0.000 2.485 14 V HA 0.545 4.654 4.120 -0.018 0.000 0.287 14 V C 1.683 177.777 176.094 -0.001 0.000 1.022 14 V CA 1.138 63.451 62.300 0.022 0.000 1.067 14 V CB -0.381 31.462 31.823 0.034 0.000 0.967 14 V HN 0.891 nan 8.190 nan 0.000 0.479 15 G N 3.904 112.715 108.800 0.018 0.000 2.159 15 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.256 15 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.256 15 G C 0.240 175.140 174.900 0.001 0.000 0.977 15 G CA 0.172 45.277 45.100 0.008 0.000 0.652 15 G HN 0.618 nan 8.290 nan 0.000 0.531 16 K N 0.861 121.261 120.400 0.001 0.000 2.218 16 K HA 0.434 4.744 4.320 -0.018 0.000 0.276 16 K C 0.678 177.299 176.600 0.035 0.000 1.022 16 K CA -0.132 56.157 56.287 0.003 0.000 0.946 16 K CB 0.748 33.236 32.500 -0.021 0.000 1.000 16 K HN 0.085 nan 8.250 nan 0.000 0.468 17 T N 1.382 115.940 114.554 0.006 0.000 2.900 17 T HA -0.025 4.314 4.350 -0.018 0.000 0.307 17 T C 1.834 176.511 174.700 -0.038 0.000 1.065 17 T CA -0.461 61.625 62.100 -0.023 0.000 1.105 17 T CB 0.886 69.730 68.868 -0.040 0.000 0.979 17 T HN 0.323 nan 8.240 nan 0.000 0.544 18 V N 3.318 123.154 119.914 -0.130 0.000 2.277 18 V HA -0.268 3.841 4.120 -0.018 0.000 0.253 18 V C 2.039 177.910 176.094 -0.370 0.000 1.067 18 V CA 2.433 64.568 62.300 -0.275 0.000 1.047 18 V CB -0.732 30.793 31.823 -0.496 0.000 0.649 18 V HN 0.885 nan 8.190 nan 0.000 0.447 19 D N -1.172 119.075 120.400 -0.256 0.000 2.218 19 D HA -0.175 4.455 4.640 -0.018 0.000 0.204 19 D C 2.216 178.452 176.300 -0.107 0.000 0.976 19 D CA 0.969 54.849 54.000 -0.201 0.000 0.853 19 D CB -0.112 40.602 40.800 -0.144 0.000 0.939 19 D HN 0.513 nan 8.370 nan 0.000 0.481 20 Q N -0.395 119.373 119.800 -0.053 0.000 2.259 20 Q HA 0.196 4.525 4.340 -0.018 0.000 0.201 20 Q C 2.137 178.193 176.000 0.092 0.000 0.938 20 Q CA 0.655 56.466 55.803 0.014 0.000 0.872 20 Q CB 0.142 28.882 28.738 0.003 0.000 0.971 20 Q HN 0.271 nan 8.270 nan 0.000 0.494 21 A N 0.967 123.865 122.820 0.130 0.000 1.898 21 A HA -0.190 4.119 4.320 -0.018 0.000 0.216 21 A C 1.884 179.799 177.584 0.551 0.000 1.181 21 A CA 1.143 53.385 52.037 0.341 0.000 0.620 21 A CB -0.345 18.959 19.000 0.506 0.000 0.819 21 A HN 0.192 nan 8.150 nan 0.000 0.442 22 R N -0.301 120.327 120.500 0.215 0.000 2.136 22 R HA -0.188 4.142 4.340 -0.018 0.000 0.242 22 R C 2.100 178.532 176.300 0.219 0.000 1.131 22 R CA 1.837 58.010 56.100 0.122 0.000 0.937 22 R CB -0.348 29.840 30.300 -0.186 0.000 0.863 22 R HN 0.496 nan 8.270 nan 0.000 0.435 23 E N -0.332 119.947 120.200 0.132 0.000 2.153 23 E HA -0.220 4.120 4.350 -0.018 0.000 0.194 23 E C 1.716 178.415 176.600 0.166 0.000 0.988 23 E CA 1.030 57.495 56.400 0.108 0.000 0.811 23 E CB -0.425 29.314 29.700 0.065 0.000 0.746 23 E HN 0.439 nan 8.360 nan 0.000 0.466 24 Y N 0.416 120.782 120.300 0.110 0.000 2.145 24 Y HA -0.183 4.356 4.550 -0.018 0.000 0.286 24 Y C 2.027 178.018 175.900 0.151 0.000 1.145 24 Y CA 1.398 59.565 58.100 0.111 0.000 1.148 24 Y CB -0.596 37.835 38.460 -0.048 0.000 0.981 24 Y HN -0.059 nan 8.280 nan 0.000 0.507 25 F N -0.197 119.834 119.950 0.135 0.000 2.259 25 F HA -0.169 4.347 4.527 -0.018 0.000 0.298 25 F C 2.683 178.470 175.800 -0.023 0.000 1.088 25 F CA 1.422 59.445 58.000 0.037 0.000 1.358 25 F CB -0.654 38.402 39.000 0.094 0.000 1.040 25 F HN 0.170 nan 8.300 nan 0.000 0.505 26 T N -0.878 113.774 114.554 0.164 0.000 2.708 26 T HA -0.228 4.111 4.350 -0.018 0.000 0.266 26 T C 1.895 176.532 174.700 -0.105 0.000 1.037 26 T CA 1.364 63.480 62.100 0.027 0.000 1.146 26 T CB -0.752 68.122 68.868 0.010 0.000 0.865 26 T HN 0.197 nan 8.240 nan 0.000 0.435 27 L N 0.347 121.420 121.223 -0.250 0.000 2.156 27 L HA 0.129 4.459 4.340 -0.018 0.000 0.208 27 L C 2.266 178.720 176.870 -0.693 0.000 1.095 27 L CA 1.704 56.237 54.840 -0.510 0.000 0.770 27 L CB -0.649 40.995 42.059 -0.692 0.000 0.914 27 L HN 0.381 nan 8.230 nan 0.000 0.439 28 H N -2.788 116.061 119.070 -0.369 0.000 2.695 28 H HA 0.238 4.784 4.556 -0.018 0.000 0.267 28 H C 0.011 174.773 175.328 -0.943 0.000 0.973 28 H CA 0.432 56.048 56.048 -0.721 0.000 1.223 28 H CB 0.317 29.426 29.762 -1.089 0.000 1.442 28 H HN 0.310 nan 8.280 nan 0.000 0.478 29 Y N 1.185 121.529 120.300 0.074 0.000 2.555 29 Y HA 0.211 4.751 4.550 -0.016 0.000 0.317 29 Y C -1.845 174.194 175.900 0.232 0.000 0.928 29 Y CA -1.396 56.867 58.100 0.271 0.000 1.116 29 Y CB 1.439 40.124 38.460 0.374 0.000 1.169 29 Y HN 0.084 nan 8.280 nan 0.000 0.627 30 P HA -0.109 nan 4.420 nan 0.000 0.233 30 P C 0.492 177.819 177.300 0.046 0.000 1.167 30 P CA 1.010 64.157 63.100 0.079 0.000 0.770 30 P CB 0.469 32.174 31.700 0.008 0.000 0.837 31 Q N -0.993 118.823 119.800 0.027 0.000 2.291 31 Q HA -0.106 4.223 4.340 -0.018 0.000 0.206 31 Q C 0.244 176.100 176.000 -0.240 0.000 0.976 31 Q CA 1.085 56.802 55.803 -0.144 0.000 0.875 31 Q CB -0.656 27.883 28.738 -0.333 0.000 0.927 31 Q HN 0.412 nan 8.270 nan 0.000 0.450 32 Y N 0.175 120.497 120.300 0.037 0.000 2.352 32 Y HA 0.194 4.733 4.550 -0.018 0.000 0.326 32 Y C 0.184 175.989 175.900 -0.158 0.000 1.166 32 Y CA -1.087 56.984 58.100 -0.049 0.000 1.182 32 Y CB 1.010 39.417 38.460 -0.088 0.000 1.216 32 Y HN -0.146 nan 8.280 nan 0.000 0.474 33 D N 2.368 122.744 120.400 -0.040 0.000 2.524 33 D HA 0.103 4.733 4.640 -0.018 0.000 0.222 33 D C -1.046 174.902 176.300 -0.587 0.000 1.142 33 D CA 0.119 53.948 54.000 -0.285 0.000 0.973 33 D CB 0.975 41.676 40.800 -0.166 0.000 1.025 33 D HN 0.220 nan 8.370 nan 0.000 0.519 34 V N 4.439 123.993 119.914 -0.601 0.000 2.408 34 V HA 0.149 4.259 4.120 -0.018 0.000 0.267 34 V C -1.074 174.610 176.094 -0.682 0.000 1.047 34 V CA -0.242 61.614 62.300 -0.740 0.000 0.937 34 V CB 0.191 31.427 31.823 -0.978 0.000 0.999 34 V HN 0.207 nan 8.190 nan 0.000 0.472 35 Y N 6.556 126.622 120.300 -0.389 0.000 2.331 35 Y HA 0.561 5.102 4.550 -0.015 0.000 0.338 35 Y C -0.142 175.505 175.900 -0.423 0.000 0.992 35 Y CA -0.887 57.067 58.100 -0.244 0.000 1.121 35 Y CB 1.420 39.746 38.460 -0.222 0.000 1.184 35 Y HN 0.563 nan 8.280 nan 0.000 0.469 36 F N 4.446 124.419 119.950 0.039 0.000 2.411 36 F HA 0.645 5.162 4.527 -0.016 0.000 0.352 36 F C -0.422 175.470 175.800 0.152 0.000 1.123 36 F CA -0.621 57.426 58.000 0.078 0.000 1.044 36 F CB 0.954 40.031 39.000 0.129 0.000 1.135 36 F HN 0.198 nan 8.300 nan 0.000 0.461 37 L N 4.442 125.737 121.223 0.121 0.000 2.409 37 L HA 0.538 4.867 4.340 -0.018 0.000 0.262 37 L C -2.619 174.009 176.870 -0.404 0.000 0.992 37 L CA -2.314 52.486 54.840 -0.067 0.000 0.817 37 L CB 3.049 44.902 42.059 -0.343 0.000 1.350 37 L HN 0.285 nan 8.230 nan 0.000 0.411 38 P HA 0.012 nan 4.420 nan 0.000 0.267 38 P C -0.996 176.274 177.300 -0.051 0.000 1.205 38 P CA -0.280 62.506 63.100 -0.523 0.000 0.765 38 P CB 0.370 31.925 31.700 -0.241 0.000 0.828 39 E N 3.148 123.343 120.200 -0.008 0.000 2.529 39 E HA 0.009 4.348 4.350 -0.018 0.000 0.259 39 E C 0.774 177.356 176.600 -0.029 0.000 0.966 39 E CA 0.661 57.111 56.400 0.084 0.000 0.937 39 E CB -0.627 29.200 29.700 0.211 0.000 0.923 39 E HN 0.778 nan 8.360 nan 0.000 0.468 40 G N 2.868 111.571 108.800 -0.162 0.000 2.194 40 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.236 40 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.236 40 G C 0.301 175.153 174.900 -0.080 0.000 0.987 40 G CA 0.136 45.155 45.100 -0.136 0.000 0.635 40 G HN 0.646 nan 8.290 nan 0.000 0.520 41 S N 2.911 118.605 115.700 -0.010 0.000 2.549 41 S HA 0.467 4.926 4.470 -0.018 0.000 0.283 41 S C -1.304 173.315 174.600 0.033 0.000 1.320 41 S CA -0.216 58.010 58.200 0.044 0.000 1.058 41 S CB 0.949 64.222 63.200 0.122 0.000 0.882 41 S HN 0.444 nan 8.310 nan 0.000 0.498 42 P HA 0.194 nan 4.420 nan 0.000 0.271 42 P C -0.830 176.479 177.300 0.015 0.000 1.226 42 P CA -0.288 62.812 63.100 -0.001 0.000 0.765 42 P CB 0.377 32.071 31.700 -0.010 0.000 0.835 43 V N 0.234 120.157 119.914 0.015 0.000 2.914 43 V HA 0.598 4.707 4.120 -0.018 0.000 0.314 43 V C 0.293 176.385 176.094 -0.004 0.000 1.084 43 V CA -1.018 61.293 62.300 0.018 0.000 0.963 43 V CB 1.253 33.124 31.823 0.080 0.000 1.025 43 V HN 0.624 nan 8.190 nan 0.000 0.432 44 T N 0.899 115.442 114.554 -0.018 0.000 2.902 44 T HA 0.393 4.732 4.350 -0.018 0.000 0.301 44 T C 0.231 174.928 174.700 -0.006 0.000 1.012 44 T CA -0.143 61.947 62.100 -0.016 0.000 1.151 44 T CB 0.269 69.122 68.868 -0.024 0.000 0.946 44 T HN 0.671 nan 8.240 nan 0.000 0.542 45 L N 3.376 124.596 121.223 -0.004 0.000 3.035 45 L HA 0.265 4.594 4.340 -0.018 0.000 0.232 45 L C 0.305 177.178 176.870 0.005 0.000 1.341 45 L CA -0.677 54.163 54.840 -0.000 0.000 1.177 45 L CB -0.569 41.487 42.059 -0.006 0.000 1.555 45 L HN 0.787 nan 8.230 nan 0.000 0.473 46 D N -0.106 120.297 120.400 0.006 0.000 2.385 46 D HA 0.453 5.082 4.640 -0.018 0.000 0.254 46 D C -0.403 175.900 176.300 0.006 0.000 1.053 46 D CA -0.637 53.371 54.000 0.013 0.000 0.992 46 D CB 1.980 42.791 40.800 0.017 0.000 1.145 46 D HN -0.125 nan 8.370 nan 0.000 0.523 47 L N 0.298 121.530 121.223 0.015 0.000 2.296 47 L HA 0.460 4.789 4.340 -0.018 0.000 0.286 47 L C -0.009 176.850 176.870 -0.019 0.000 1.023 47 L CA -0.491 54.324 54.840 -0.041 0.000 0.812 47 L CB 1.120 43.162 42.059 -0.027 0.000 1.223 47 L HN 0.162 nan 8.230 nan 0.000 0.421 48 R N 3.212 123.638 120.500 -0.122 0.000 2.514 48 R HA 0.226 4.555 4.340 -0.018 0.000 0.296 48 R C -0.592 175.619 176.300 -0.147 0.000 1.012 48 R CA -0.545 55.539 56.100 -0.025 0.000 0.897 48 R CB 1.243 31.564 30.300 0.034 0.000 1.184 48 R HN 0.531 nan 8.270 nan 0.000 0.440 49 Y N 1.139 121.501 120.300 0.103 0.000 2.466 49 Y HA -0.022 4.519 4.550 -0.016 0.000 0.272 49 Y C 1.662 177.665 175.900 0.172 0.000 1.169 49 Y CA 0.512 58.690 58.100 0.129 0.000 1.285 49 Y CB 0.356 38.868 38.460 0.087 0.000 1.078 49 Y HN 0.517 nan 8.280 nan 0.000 0.523 50 N N -0.365 118.458 118.700 0.206 0.000 2.184 50 N HA 0.063 4.792 4.740 -0.018 0.000 0.206 50 N C 0.127 175.792 175.510 0.258 0.000 1.151 50 N CA -0.105 53.039 53.050 0.157 0.000 0.878 50 N CB 0.174 38.691 38.487 0.050 0.000 1.014 50 N HN 0.113 nan 8.380 nan 0.000 0.512 51 R N 0.478 121.100 120.500 0.203 0.000 2.368 51 R HA 0.526 4.855 4.340 -0.018 0.000 0.302 51 R C -1.264 175.070 176.300 0.056 0.000 1.002 51 R CA -0.450 55.727 56.100 0.129 0.000 0.929 51 R CB 1.278 31.644 30.300 0.111 0.000 1.073 51 R HN -0.127 nan 8.270 nan 0.000 0.464 52 V N 5.593 125.441 119.914 -0.110 0.000 2.357 52 V HA 0.354 4.464 4.120 -0.018 0.000 0.281 52 V C -0.163 175.730 176.094 -0.335 0.000 1.015 52 V CA -0.811 61.326 62.300 -0.272 0.000 0.827 52 V CB 1.239 32.737 31.823 -0.541 0.000 1.018 52 V HN 0.789 nan 8.190 nan 0.000 0.432 53 R N 2.792 123.144 120.500 -0.246 0.000 2.491 53 R HA 0.539 4.868 4.340 -0.018 0.000 0.283 53 R C -0.779 175.145 176.300 -0.628 0.000 1.072 53 R CA -0.244 55.595 56.100 -0.435 0.000 1.048 53 R CB 1.268 31.314 30.300 -0.423 0.000 0.983 53 R HN 0.474 nan 8.270 nan 0.000 0.450 54 V N 5.315 124.754 119.914 -0.792 0.000 2.380 54 V HA 0.261 4.371 4.120 -0.018 0.000 0.286 54 V C -0.819 174.981 176.094 -0.489 0.000 1.015 54 V CA -0.664 61.294 62.300 -0.570 0.000 0.834 54 V CB 0.741 32.087 31.823 -0.794 0.000 1.009 54 V HN 0.532 nan 8.190 nan 0.000 0.428 55 F N 5.899 125.852 119.950 0.004 0.000 2.424 55 F HA 0.597 5.119 4.527 -0.009 0.000 0.356 55 F C 0.215 176.132 175.800 0.195 0.000 1.110 55 F CA -0.481 57.537 58.000 0.030 0.000 1.161 55 F CB 0.546 39.521 39.000 -0.042 0.000 1.115 55 F HN 0.607 nan 8.300 nan 0.000 0.507 56 Y N 0.539 121.024 120.300 0.308 0.000 2.630 56 Y HA 0.549 5.092 4.550 -0.013 0.000 0.337 56 Y C -0.684 175.327 175.900 0.185 0.000 1.051 56 Y CA -1.994 56.241 58.100 0.224 0.000 1.121 56 Y CB 0.750 39.324 38.460 0.190 0.000 1.299 56 Y HN 0.465 nan 8.280 nan 0.000 0.498 57 N N 2.525 121.423 118.700 0.329 0.000 2.420 57 N HA 0.296 5.025 4.740 -0.018 0.000 0.249 57 N C -2.089 173.617 175.510 0.326 0.000 1.033 57 N CA -2.664 50.503 53.050 0.195 0.000 0.944 57 N CB 1.154 39.713 38.487 0.121 0.000 1.113 57 N HN 0.441 nan 8.380 nan 0.000 0.502 58 P HA -0.116 nan 4.420 nan 0.000 0.217 58 P C 1.078 178.482 177.300 0.174 0.000 1.151 58 P CA 1.261 64.507 63.100 0.242 0.000 0.849 58 P CB 0.066 31.834 31.700 0.114 0.000 0.787 59 G N -1.573 107.299 108.800 0.119 0.000 2.534 59 G HA2 -0.143 3.806 3.960 -0.018 0.000 0.217 59 G HA3 -0.143 3.806 3.960 -0.018 0.000 0.217 59 G C 1.269 176.212 174.900 0.071 0.000 1.128 59 G CA 1.588 46.734 45.100 0.078 0.000 0.784 59 G HN 0.457 nan 8.290 nan 0.000 0.542 60 T N -4.471 110.140 114.554 0.095 0.000 3.010 60 T HA 0.114 4.453 4.350 -0.018 0.000 0.253 60 T C 0.947 175.678 174.700 0.052 0.000 0.939 60 T CA 0.628 62.766 62.100 0.064 0.000 0.910 60 T CB 0.117 69.018 68.868 0.056 0.000 1.226 60 T HN 0.094 nan 8.240 nan 0.000 0.508 61 N N 1.055 119.811 118.700 0.094 0.000 2.776 61 N HA -0.114 4.615 4.740 -0.018 0.000 0.249 61 N C -0.242 175.260 175.510 -0.014 0.000 1.111 61 N CA 0.966 53.994 53.050 -0.037 0.000 0.711 61 N CB -2.091 36.311 38.487 -0.141 0.000 1.065 61 N HN 0.879 nan 8.380 nan 0.000 0.556 62 V N -3.388 116.583 119.914 0.094 0.000 2.732 62 V HA 0.743 4.852 4.120 -0.018 0.000 0.310 62 V C 0.774 176.981 176.094 0.188 0.000 1.053 62 V CA -1.080 61.276 62.300 0.093 0.000 0.957 62 V CB 2.230 34.086 31.823 0.054 0.000 1.018 62 V HN 0.058 nan 8.190 nan 0.000 0.452 63 V N 4.169 124.188 119.914 0.175 0.000 2.356 63 V HA 0.422 4.532 4.120 -0.018 0.000 0.258 63 V C 0.636 176.807 176.094 0.128 0.000 1.065 63 V CA 0.143 62.575 62.300 0.220 0.000 0.935 63 V CB 0.186 32.167 31.823 0.264 0.000 1.061 63 V HN 1.107 nan 8.190 nan 0.000 0.484 64 N N 4.897 123.645 118.700 0.081 0.000 2.273 64 N HA 0.186 4.916 4.740 -0.018 0.000 0.231 64 N C -0.158 175.238 175.510 -0.190 0.000 1.134 64 N CA -0.271 52.723 53.050 -0.094 0.000 0.856 64 N CB -0.079 38.290 38.487 -0.197 0.000 1.068 64 N HN 0.830 nan 8.380 nan 0.000 0.510 65 H N -0.651 118.488 119.070 0.114 0.000 3.087 65 H HA 0.188 4.735 4.556 -0.015 0.000 0.348 65 H C -0.954 174.445 175.328 0.118 0.000 1.092 65 H CA -0.714 55.400 56.048 0.110 0.000 1.285 65 H CB 2.161 32.001 29.762 0.130 0.000 1.875 65 H HN -0.200 nan 8.280 nan 0.000 0.512 66 V N 5.444 125.498 119.914 0.234 0.000 2.409 66 V HA 0.026 4.136 4.120 -0.018 0.000 0.270 66 V C -1.634 174.560 176.094 0.166 0.000 1.019 66 V CA -0.766 61.640 62.300 0.176 0.000 1.066 66 V CB -0.378 31.531 31.823 0.143 0.000 1.021 66 V HN 0.514 nan 8.190 nan 0.000 0.476 67 P HA 0.338 nan 4.420 nan 0.000 0.272 67 P C -0.889 176.487 177.300 0.127 0.000 1.223 67 P CA 0.095 63.248 63.100 0.088 0.000 0.784 67 P CB 0.802 32.611 31.700 0.182 0.000 0.923 68 H N -1.576 117.598 119.070 0.173 0.000 3.008 68 H HA 0.506 5.050 4.556 -0.020 0.000 0.354 68 H C -0.643 174.731 175.328 0.077 0.000 1.252 68 H CA -1.402 54.710 56.048 0.108 0.000 1.117 68 H CB 0.168 29.922 29.762 -0.012 0.000 1.857 68 H HN 0.227 nan 8.280 nan 0.000 0.547 69 V N -0.026 120.022 119.914 0.223 0.000 2.585 69 V HA 0.710 4.819 4.120 -0.018 0.000 0.296 69 V C 0.553 176.724 176.094 0.129 0.000 1.035 69 V CA 0.991 63.375 62.300 0.140 0.000 1.084 69 V CB -0.074 31.858 31.823 0.183 0.000 0.953 69 V HN 1.434 nan 8.190 nan 0.000 0.483 70 G N 0.000 108.811 108.800 0.018 0.000 5.446 70 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 70 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 70 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925