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 1piv_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSXXXXX XSTINYTTIN YYKDSASNAA SKQDYSQDPS DATA SEQUENCE KFTEPLKDVL IKTAPALN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.878 174.900 -0.037 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 A N 0.454 123.253 122.820 -0.034 0.000 2.511 3 A HA 0.564 4.884 4.320 -0.000 0.000 0.242 3 A C 0.304 177.852 177.584 -0.061 0.000 1.069 3 A CA 0.445 52.454 52.037 -0.047 0.000 0.763 3 A CB 0.630 19.611 19.000 -0.033 0.000 1.001 3 A HN 0.429 nan 8.150 nan 0.000 0.498 4 Q N 1.913 121.664 119.800 -0.081 0.000 2.314 4 Q HA 0.550 4.889 4.340 -0.000 0.000 0.259 4 Q C -1.404 174.500 176.000 -0.159 0.000 0.951 4 Q CA -0.169 55.572 55.803 -0.103 0.000 0.909 4 Q CB 1.379 30.059 28.738 -0.096 0.000 1.236 4 Q HN 0.466 nan 8.270 nan 0.000 0.444 5 V N 3.895 123.709 119.914 -0.165 0.000 2.444 5 V HA 0.698 4.818 4.120 -0.000 0.000 0.294 5 V C -0.823 175.115 176.094 -0.259 0.000 1.022 5 V CA -0.499 61.669 62.300 -0.221 0.000 0.850 5 V CB 1.713 33.459 31.823 -0.129 0.000 0.992 5 V HN 0.916 nan 8.190 nan 0.000 0.426 6 S N 2.365 117.794 115.700 -0.451 0.000 2.599 6 S HA 0.589 5.059 4.470 -0.000 0.000 0.287 6 S C -0.396 174.085 174.600 -0.199 0.000 1.105 6 S CA -0.801 57.193 58.200 -0.343 0.000 0.899 6 S CB 1.947 64.927 63.200 -0.367 0.000 1.100 6 S HN 0.567 nan 8.310 nan 0.000 0.482 7 S N 1.804 117.498 115.700 -0.010 0.000 2.548 7 S HA 0.222 4.692 4.470 -0.000 0.000 0.277 7 S C -0.047 174.687 174.600 0.223 0.000 1.315 7 S CA -0.590 57.666 58.200 0.093 0.000 1.050 7 S CB 0.259 63.498 63.200 0.065 0.000 0.918 7 S HN 0.569 nan 8.310 nan 0.000 0.497 8 Q N 1.677 121.613 119.800 0.227 0.000 2.259 8 Q HA 0.236 4.576 4.340 -0.000 0.000 0.249 8 Q C -0.178 175.862 176.000 0.066 0.000 0.914 8 Q CA -0.339 55.553 55.803 0.149 0.000 0.904 8 Q CB 0.876 29.653 28.738 0.065 0.000 1.213 8 Q HN 0.442 nan 8.270 nan 0.000 0.428 9 K N 2.505 122.925 120.400 0.033 0.000 2.167 9 K HA 0.125 4.445 4.320 -0.000 0.000 0.275 9 K C -0.972 175.616 176.600 -0.020 0.000 1.103 9 K CA -0.236 56.063 56.287 0.020 0.000 0.963 9 K CB 0.095 32.606 32.500 0.019 0.000 1.243 9 K HN 0.397 nan 8.250 nan 0.000 0.407 10 V N 4.695 124.583 119.914 -0.044 0.000 2.425 10 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 10 V C 1.524 177.498 176.094 -0.199 0.000 1.017 10 V CA 0.303 62.494 62.300 -0.183 0.000 1.062 10 V CB 0.551 32.162 31.823 -0.354 0.000 0.997 10 V HN 0.972 nan 8.190 nan 0.000 0.476 11 G N 4.346 113.055 108.800 -0.153 0.000 2.587 11 G HA2 0.220 4.180 3.960 -0.000 0.000 0.197 11 G HA3 0.220 4.180 3.960 -0.000 0.000 0.197 11 G C 0.693 175.548 174.900 -0.077 0.000 1.540 11 G CA 0.311 45.369 45.100 -0.070 0.000 0.910 11 G HN 1.009 nan 8.290 nan 0.000 0.437 12 A N 0.687 123.473 122.820 -0.057 0.000 2.444 12 A HA 0.430 4.750 4.320 -0.000 0.000 0.273 12 A C -0.179 177.367 177.584 -0.064 0.000 1.136 12 A CA -0.222 51.816 52.037 0.002 0.000 0.799 12 A CB -0.468 18.534 19.000 0.003 0.000 1.081 12 A HN 0.567 nan 8.150 nan 0.000 0.509 13 H N 2.096 121.168 119.070 0.003 0.000 2.517 13 H HA 0.176 4.732 4.556 -0.000 0.000 0.317 13 H C 0.143 175.474 175.328 0.004 0.000 1.080 13 H CA -0.348 55.703 56.048 0.005 0.000 1.301 13 H CB 1.262 31.027 29.762 0.006 0.000 1.425 13 H HN 0.881 nan 8.280 nan 0.000 0.471 14 E N 2.584 122.843 120.200 0.098 0.000 2.404 14 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 14 E C -0.423 176.217 176.600 0.067 0.000 1.074 14 E CA -0.414 56.023 56.400 0.062 0.000 0.917 14 E CB 0.530 30.252 29.700 0.036 0.000 0.965 14 E HN 0.611 nan 8.360 nan 0.000 0.433 15 N N 1.884 120.610 118.700 0.043 0.000 3.193 15 N HA 0.035 4.775 4.740 -0.000 0.000 0.312 15 N C -1.078 174.449 175.510 0.029 0.000 1.261 15 N CA -0.289 52.781 53.050 0.033 0.000 1.208 15 N CB 0.490 38.990 38.487 0.022 0.000 1.471 15 N HN 0.182 nan 8.380 nan 0.000 0.548 24 T N 2.607 117.198 114.554 0.061 0.000 2.749 24 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 24 T C -0.376 174.355 174.700 0.051 0.000 0.936 24 T CA -0.263 61.872 62.100 0.058 0.000 1.060 24 T CB -0.711 68.183 68.868 0.044 0.000 0.904 24 T HN 0.410 nan 8.240 nan 0.000 0.500 25 I N 5.687 126.291 120.570 0.055 0.000 2.412 25 I HA 0.463 4.633 4.170 -0.000 0.000 0.296 25 I C 0.302 176.466 176.117 0.080 0.000 0.987 25 I CA -1.124 60.208 61.300 0.054 0.000 1.180 25 I CB 1.631 39.654 38.000 0.038 0.000 1.340 25 I HN 0.549 nan 8.210 nan 0.000 0.455 26 N N 4.231 122.978 118.700 0.079 0.000 2.471 26 N HA 0.562 5.302 4.740 -0.000 0.000 0.288 26 N C -1.232 174.385 175.510 0.179 0.000 1.220 26 N CA -0.490 52.618 53.050 0.098 0.000 0.893 26 N CB 2.071 40.561 38.487 0.005 0.000 1.256 26 N HN 0.540 nan 8.380 nan 0.000 0.534 27 Y N -2.585 117.714 120.300 -0.001 0.000 2.581 27 Y HA 0.686 5.236 4.550 -0.000 0.000 0.345 27 Y C -0.886 175.013 175.900 -0.002 0.000 1.036 27 Y CA -0.895 57.204 58.100 -0.001 0.000 1.042 27 Y CB 0.870 39.328 38.460 -0.003 0.000 1.289 27 Y HN 0.206 nan 8.280 nan 0.000 0.471 28 T N 1.773 116.358 114.554 0.051 0.000 2.856 28 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 28 T C -0.982 173.730 174.700 0.020 0.000 1.008 28 T CA -0.629 61.443 62.100 -0.046 0.000 0.997 28 T CB 1.522 70.385 68.868 -0.009 0.000 0.992 28 T HN 0.744 nan 8.240 nan 0.000 0.454 29 T N 3.077 117.601 114.554 -0.051 0.000 2.881 29 T HA 0.639 4.988 4.350 -0.000 0.000 0.290 29 T C -0.659 173.979 174.700 -0.103 0.000 1.000 29 T CA -0.501 61.578 62.100 -0.035 0.000 0.978 29 T CB 0.703 69.565 68.868 -0.010 0.000 0.997 29 T HN 0.436 nan 8.240 nan 0.000 0.443 30 I N 3.413 123.866 120.570 -0.196 0.000 2.468 30 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 30 I C -0.493 175.249 176.117 -0.626 0.000 1.039 30 I CA -1.022 60.086 61.300 -0.320 0.000 1.074 30 I CB 1.705 39.558 38.000 -0.246 0.000 1.228 30 I HN 0.442 nan 8.210 nan 0.000 0.436 31 N N 5.318 123.792 118.700 -0.377 0.000 2.475 31 N HA 0.092 4.832 4.740 -0.000 0.000 0.267 31 N C 0.077 175.383 175.510 -0.339 0.000 1.169 31 N CA 0.135 52.992 53.050 -0.322 0.000 0.947 31 N CB 0.819 39.248 38.487 -0.098 0.000 1.061 31 N HN 0.445 nan 8.380 nan 0.000 0.466 32 Y N 0.659 120.939 120.300 -0.034 0.000 2.497 32 Y HA 0.183 4.733 4.550 -0.000 0.000 0.265 32 Y C -0.063 175.616 175.900 -0.369 0.000 1.111 32 Y CA 0.001 57.945 58.100 -0.259 0.000 1.288 32 Y CB -0.078 38.104 38.460 -0.464 0.000 1.082 32 Y HN 0.448 nan 8.280 nan 0.000 0.536 33 Y N -0.201 120.169 120.300 0.117 0.000 2.446 33 Y HA 0.316 4.866 4.550 -0.000 0.000 0.338 33 Y C 1.397 177.321 175.900 0.040 0.000 1.055 33 Y CA -1.705 56.442 58.100 0.078 0.000 1.101 33 Y CB 1.428 39.930 38.460 0.070 0.000 1.221 33 Y HN -0.307 nan 8.280 nan 0.000 0.460 34 K N 0.595 121.108 120.400 0.187 0.000 2.057 34 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 34 K C -0.438 176.218 176.600 0.094 0.000 1.049 34 K CA 1.201 57.554 56.287 0.109 0.000 0.931 34 K CB -0.028 32.522 32.500 0.083 0.000 0.714 34 K HN 0.698 nan 8.250 nan 0.000 0.440 35 D N 1.183 121.645 120.400 0.102 0.000 2.358 35 D HA -0.052 4.588 4.640 -0.000 0.000 0.258 35 D C 0.920 177.249 176.300 0.048 0.000 1.223 35 D CA 0.224 54.258 54.000 0.057 0.000 0.886 35 D CB 1.655 42.474 40.800 0.031 0.000 1.120 35 D HN 0.332 nan 8.370 nan 0.000 0.482 36 S N 2.278 117.998 115.700 0.034 0.000 2.440 36 S HA -0.216 4.254 4.470 -0.000 0.000 0.238 36 S C 1.958 176.563 174.600 0.009 0.000 1.010 36 S CA 0.844 59.059 58.200 0.025 0.000 0.972 36 S CB -0.042 63.169 63.200 0.019 0.000 0.774 36 S HN 0.533 nan 8.310 nan 0.000 0.501 37 A N 1.775 124.594 122.820 -0.002 0.000 1.948 37 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 37 A C 2.442 179.998 177.584 -0.045 0.000 1.177 37 A CA 1.923 53.947 52.037 -0.021 0.000 0.636 37 A CB -1.318 17.667 19.000 -0.025 0.000 0.815 37 A HN 0.584 nan 8.150 nan 0.000 0.449 38 S N 0.295 115.954 115.700 -0.068 0.000 2.469 38 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 38 S C 0.704 175.267 174.600 -0.062 0.000 0.998 38 S CA 0.329 58.439 58.200 -0.150 0.000 0.957 38 S CB -0.605 62.432 63.200 -0.271 0.000 0.764 38 S HN 0.731 nan 8.310 nan 0.000 0.514 39 N N 1.107 119.807 118.700 0.001 0.000 2.508 39 N HA 0.394 5.134 4.740 -0.000 0.000 0.264 39 N C 0.046 175.564 175.510 0.013 0.000 1.216 39 N CA -0.312 52.753 53.050 0.025 0.000 0.943 39 N CB 0.496 38.996 38.487 0.022 0.000 1.113 39 N HN 0.220 nan 8.380 nan 0.000 0.447 40 A N 1.367 124.202 122.820 0.025 0.000 2.325 40 A HA 0.471 4.791 4.320 -0.000 0.000 0.260 40 A C 0.136 177.727 177.584 0.013 0.000 1.133 40 A CA -0.361 51.688 52.037 0.020 0.000 0.801 40 A CB -0.014 19.005 19.000 0.031 0.000 1.092 40 A HN 0.701 nan 8.150 nan 0.000 0.504 41 A N -0.072 122.752 122.820 0.008 0.000 2.320 41 A HA 0.473 4.793 4.320 -0.000 0.000 0.287 41 A C 1.303 178.897 177.584 0.017 0.000 1.181 41 A CA 0.416 52.455 52.037 0.004 0.000 0.831 41 A CB 0.300 19.296 19.000 -0.008 0.000 1.102 41 A HN 1.416 nan 8.150 nan 0.000 0.513 42 S N 2.040 117.753 115.700 0.023 0.000 2.419 42 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 42 S C 1.158 175.783 174.600 0.042 0.000 1.016 42 S CA 1.745 59.972 58.200 0.046 0.000 0.974 42 S CB -0.654 62.571 63.200 0.041 0.000 0.786 42 S HN 0.766 nan 8.310 nan 0.000 0.492 43 K N -0.341 120.064 120.400 0.008 0.000 3.086 43 K HA -0.218 4.102 4.320 -0.000 0.000 0.288 43 K C -0.532 176.068 176.600 -0.001 0.000 1.127 43 K CA 1.205 57.487 56.287 -0.008 0.000 0.854 43 K CB -1.477 31.013 32.500 -0.016 0.000 1.213 43 K HN 0.638 nan 8.250 nan 0.000 0.456 44 Q N 1.719 121.530 119.800 0.017 0.000 2.681 44 Q HA 0.133 4.473 4.340 -0.000 0.000 0.222 44 Q C -0.875 175.122 176.000 -0.004 0.000 1.258 44 Q CA -0.106 55.715 55.803 0.029 0.000 1.014 44 Q CB 0.608 29.383 28.738 0.062 0.000 1.384 44 Q HN 0.077 nan 8.270 nan 0.000 0.570 45 D N 2.254 122.624 120.400 -0.049 0.000 2.256 45 D HA 0.115 4.755 4.640 -0.000 0.000 0.240 45 D C -0.255 175.969 176.300 -0.128 0.000 1.062 45 D CA -0.494 53.406 54.000 -0.165 0.000 0.832 45 D CB 0.888 41.575 40.800 -0.188 0.000 1.135 45 D HN 0.317 nan 8.370 nan 0.000 0.484 46 Y N 0.131 120.442 120.300 0.018 0.000 2.357 46 Y HA 0.397 4.947 4.550 -0.000 0.000 0.340 46 Y C 0.627 176.539 175.900 0.020 0.000 1.260 46 Y CA -1.099 57.012 58.100 0.017 0.000 1.425 46 Y CB 0.289 38.758 38.460 0.014 0.000 1.326 46 Y HN 0.172 nan 8.280 nan 0.000 0.580 47 S N 1.568 117.410 115.700 0.237 0.000 2.718 47 S HA 0.714 5.184 4.470 -0.000 0.000 0.300 47 S C -0.812 173.903 174.600 0.192 0.000 1.117 47 S CA -0.890 57.407 58.200 0.161 0.000 1.002 47 S CB 1.948 65.204 63.200 0.094 0.000 1.092 47 S HN 0.939 nan 8.310 nan 0.000 0.542 48 Q N -0.430 119.451 119.800 0.136 0.000 2.687 48 Q HA 0.534 4.874 4.340 -0.000 0.000 0.305 48 Q C -1.787 174.256 176.000 0.071 0.000 1.006 48 Q CA -0.961 54.904 55.803 0.103 0.000 0.763 48 Q CB 0.745 29.548 28.738 0.109 0.000 1.506 48 Q HN 0.492 nan 8.270 nan 0.000 0.459 49 D N 0.923 121.347 120.400 0.039 0.000 2.390 49 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 49 D C -1.488 174.832 176.300 0.034 0.000 1.144 49 D CA -1.760 52.255 54.000 0.025 0.000 0.880 49 D CB 1.463 42.260 40.800 -0.005 0.000 1.182 49 D HN 0.334 nan 8.370 nan 0.000 0.451 50 P HA -0.056 nan 4.420 nan 0.000 0.226 50 P C 1.277 178.608 177.300 0.052 0.000 1.153 50 P CA 0.424 63.613 63.100 0.147 0.000 0.777 50 P CB 0.281 32.076 31.700 0.159 0.000 0.794 51 S N 1.354 117.047 115.700 -0.011 0.000 2.399 51 S HA -0.265 4.205 4.470 -0.000 0.000 0.235 51 S C 1.751 176.281 174.600 -0.117 0.000 1.063 51 S CA 2.192 60.365 58.200 -0.044 0.000 1.070 51 S CB -0.797 62.376 63.200 -0.047 0.000 0.904 51 S HN 0.536 nan 8.310 nan 0.000 0.456 52 K N 0.151 120.382 120.400 -0.281 0.000 2.280 52 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 52 K C 1.206 177.571 176.600 -0.391 0.000 1.047 52 K CA 1.481 57.529 56.287 -0.397 0.000 0.942 52 K CB -0.359 31.788 32.500 -0.588 0.000 0.739 52 K HN 0.395 nan 8.250 nan 0.000 0.457 53 F N 1.721 121.676 119.950 0.008 0.000 2.453 53 F HA 0.067 4.594 4.527 -0.000 0.000 0.284 53 F C 2.680 178.484 175.800 0.006 0.000 1.065 53 F CA 0.929 58.933 58.000 0.007 0.000 1.411 53 F CB -0.769 38.236 39.000 0.007 0.000 1.131 53 F HN 0.105 nan 8.300 nan 0.000 0.582 54 T N -2.227 112.437 114.554 0.183 0.000 2.985 54 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 54 T C 0.776 175.511 174.700 0.057 0.000 1.076 54 T CA 0.909 63.072 62.100 0.105 0.000 1.135 54 T CB -0.219 68.701 68.868 0.087 0.000 0.890 54 T HN 0.230 nan 8.240 nan 0.000 0.480 55 E N 1.531 121.750 120.200 0.033 0.000 4.129 55 E HA 0.220 4.570 4.350 -0.000 0.000 0.222 55 E C -2.582 174.016 176.600 -0.003 0.000 1.179 55 E CA -1.464 54.944 56.400 0.013 0.000 1.334 55 E CB 1.393 31.096 29.700 0.005 0.000 1.202 55 E HN 0.294 nan 8.360 nan 0.000 0.428 56 P HA 0.011 nan 4.420 nan 0.000 0.271 56 P C -0.303 176.993 177.300 -0.006 0.000 1.535 56 P CA 0.339 63.433 63.100 -0.011 0.000 0.820 56 P CB -0.187 31.516 31.700 0.005 0.000 1.606 57 L N -0.099 121.121 121.223 -0.005 0.000 2.375 57 L HA 0.259 4.598 4.340 -0.000 0.000 0.271 57 L C 1.982 178.848 176.870 -0.007 0.000 1.107 57 L CA -0.490 54.349 54.840 -0.002 0.000 0.806 57 L CB 1.097 43.156 42.059 0.000 0.000 1.146 57 L HN -0.089 nan 8.230 nan 0.000 0.447 58 K N 0.679 121.076 120.400 -0.005 0.000 2.057 58 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 58 K C -0.109 176.488 176.600 -0.006 0.000 1.050 58 K CA 1.104 57.387 56.287 -0.006 0.000 0.935 58 K CB 0.345 32.843 32.500 -0.004 0.000 0.715 58 K HN 0.572 nan 8.250 nan 0.000 0.439 59 D N 1.508 121.906 120.400 -0.004 0.000 2.479 59 D HA 0.111 4.751 4.640 -0.000 0.000 0.247 59 D C -1.129 175.170 176.300 -0.003 0.000 1.119 59 D CA -0.250 53.748 54.000 -0.003 0.000 0.922 59 D CB 1.452 42.251 40.800 -0.002 0.000 1.014 59 D HN -0.144 nan 8.370 nan 0.000 0.510 60 V N 3.022 122.933 119.914 -0.004 0.000 2.485 60 V HA 0.049 4.169 4.120 -0.000 0.000 0.287 60 V C 0.745 176.838 176.094 -0.002 0.000 1.022 60 V CA 0.037 62.335 62.300 -0.003 0.000 1.067 60 V CB 0.356 32.175 31.823 -0.006 0.000 0.967 60 V HN 0.290 nan 8.190 nan 0.000 0.479 61 L N 5.667 126.890 121.223 0.000 0.000 2.334 61 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 61 L C 0.249 177.120 176.870 0.002 0.000 1.036 61 L CA -0.701 54.139 54.840 0.001 0.000 0.807 61 L CB 1.855 43.915 42.059 0.002 0.000 1.231 61 L HN 0.532 nan 8.230 nan 0.000 0.438 62 I N 3.019 123.590 120.570 0.001 0.000 2.598 62 I HA -0.092 4.078 4.170 -0.000 0.000 0.284 62 I C 1.521 177.640 176.117 0.003 0.000 1.140 62 I CA -0.138 61.163 61.300 0.002 0.000 1.420 62 I CB 0.747 38.747 38.000 0.001 0.000 1.387 62 I HN 0.790 nan 8.210 nan 0.000 0.553 63 K N 3.816 124.218 120.400 0.004 0.000 2.228 63 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 63 K C 1.221 177.823 176.600 0.004 0.000 1.045 63 K CA 2.058 58.348 56.287 0.005 0.000 0.931 63 K CB -0.691 31.813 32.500 0.006 0.000 0.727 63 K HN 0.807 nan 8.250 nan 0.000 0.458 64 T N -2.407 112.149 114.554 0.003 0.000 3.088 64 T HA 0.303 4.652 4.350 -0.000 0.000 0.259 64 T C 0.833 175.535 174.700 0.003 0.000 1.122 64 T CA -0.048 62.054 62.100 0.003 0.000 1.095 64 T CB 0.111 68.981 68.868 0.003 0.000 0.930 64 T HN 0.361 nan 8.240 nan 0.000 0.508 65 A N 2.323 125.144 122.820 0.003 0.000 2.281 65 A HA 0.723 5.042 4.320 -0.000 0.000 0.329 65 A C -2.476 175.110 177.584 0.003 0.000 1.122 65 A CA -2.031 50.007 52.037 0.002 0.000 0.850 65 A CB 0.154 19.155 19.000 0.002 0.000 1.207 65 A HN 0.272 nan 8.150 nan 0.000 0.495 66 P HA 0.262 nan 4.420 nan 0.000 0.267 66 P C 0.698 177.999 177.300 0.003 0.000 1.209 66 P CA 0.450 63.552 63.100 0.003 0.000 0.763 66 P CB 0.987 32.688 31.700 0.002 0.000 0.816 67 A N 4.706 127.528 122.820 0.004 0.000 1.908 67 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 67 A C 1.003 178.590 177.584 0.004 0.000 1.181 67 A CA 1.192 53.232 52.037 0.004 0.000 0.627 67 A CB -0.694 18.309 19.000 0.005 0.000 0.818 67 A HN 0.556 nan 8.150 nan 0.000 0.445 68 L N -0.478 120.747 121.223 0.003 0.000 2.307 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 68 L C -0.062 176.809 176.870 0.002 0.000 1.023 68 L CA -0.423 54.419 54.840 0.003 0.000 0.810 68 L CB 1.566 43.627 42.059 0.003 0.000 1.231 68 L HN 0.539 nan 8.230 nan 0.000 0.423 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.002 0.000 0.000 69 N CB 0.000 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000