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 1vbb_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 0.000 174.870 174.900 -0.049 0.000 0.946 2 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 3 A N 0.536 123.330 122.820 -0.044 0.000 2.546 3 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 3 A C 0.287 177.831 177.584 -0.068 0.000 1.063 3 A CA 0.664 52.667 52.037 -0.055 0.000 0.757 3 A CB 0.550 19.526 19.000 -0.039 0.000 0.991 3 A HN 0.522 nan 8.150 nan 0.000 0.503 4 Q N 2.177 121.923 119.800 -0.091 0.000 2.333 4 Q HA 0.560 4.900 4.340 -0.000 0.000 0.265 4 Q C -1.541 174.357 176.000 -0.170 0.000 0.989 4 Q CA -0.282 55.454 55.803 -0.111 0.000 0.842 4 Q CB 1.533 30.208 28.738 -0.104 0.000 1.262 4 Q HN 0.461 nan 8.270 nan 0.000 0.451 5 V N 3.940 123.752 119.914 -0.170 0.000 2.409 5 V HA 0.679 4.799 4.120 -0.000 0.000 0.291 5 V C -0.739 175.196 176.094 -0.265 0.000 1.020 5 V CA -0.409 61.757 62.300 -0.224 0.000 0.848 5 V CB 1.685 33.431 31.823 -0.127 0.000 0.990 5 V HN 0.916 nan 8.190 nan 0.000 0.430 6 S N 2.443 117.864 115.700 -0.464 0.000 2.599 6 S HA 0.534 5.004 4.470 -0.000 0.000 0.294 6 S C -0.297 174.219 174.600 -0.141 0.000 1.094 6 S CA -0.689 57.312 58.200 -0.332 0.000 0.931 6 S CB 1.986 64.965 63.200 -0.368 0.000 1.093 6 S HN 0.609 nan 8.310 nan 0.000 0.488 7 S N 1.947 117.665 115.700 0.029 0.000 2.528 7 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 7 S C 0.051 174.789 174.600 0.231 0.000 1.297 7 S CA -0.460 57.810 58.200 0.117 0.000 1.052 7 S CB 0.237 63.482 63.200 0.075 0.000 0.917 7 S HN 0.538 nan 8.310 nan 0.000 0.492 8 Q N 1.885 121.816 119.800 0.219 0.000 2.327 8 Q HA 0.137 4.477 4.340 -0.000 0.000 0.254 8 Q C 0.007 176.036 176.000 0.049 0.000 0.952 8 Q CA -0.000 55.872 55.803 0.116 0.000 0.884 8 Q CB 0.622 29.385 28.738 0.042 0.000 1.224 8 Q HN 0.435 nan 8.270 nan 0.000 0.422 9 K N 2.662 123.071 120.400 0.014 0.000 2.171 9 K HA 0.133 4.453 4.320 -0.000 0.000 0.274 9 K C -1.017 175.562 176.600 -0.035 0.000 1.110 9 K CA -0.260 56.032 56.287 0.007 0.000 0.952 9 K CB 0.149 32.653 32.500 0.008 0.000 1.309 9 K HN 0.365 nan 8.250 nan 0.000 0.414 10 V N 4.965 124.842 119.914 -0.062 0.000 2.425 10 V HA -0.014 4.106 4.120 -0.000 0.000 0.276 10 V C 1.479 177.431 176.094 -0.237 0.000 1.017 10 V CA 0.422 62.601 62.300 -0.203 0.000 1.062 10 V CB 0.469 32.080 31.823 -0.353 0.000 0.997 10 V HN 1.000 nan 8.190 nan 0.000 0.476 11 G N 4.499 113.199 108.800 -0.166 0.000 2.622 11 G HA2 0.180 4.140 3.960 -0.000 0.000 0.206 11 G HA3 0.180 4.140 3.960 -0.000 0.000 0.206 11 G C 0.735 175.581 174.900 -0.089 0.000 1.458 11 G CA 0.353 45.404 45.100 -0.082 0.000 0.919 11 G HN 0.971 nan 8.290 nan 0.000 0.508 12 A N 0.867 123.648 122.820 -0.065 0.000 2.438 12 A HA 0.396 4.716 4.320 -0.000 0.000 0.280 12 A C -0.163 177.385 177.584 -0.060 0.000 1.160 12 A CA -0.284 51.750 52.037 -0.004 0.000 0.821 12 A CB -0.562 18.438 19.000 -0.001 0.000 1.101 12 A HN 0.556 nan 8.150 nan 0.000 0.515 13 H N 2.359 121.430 119.070 0.002 0.000 2.668 13 H HA 0.094 4.650 4.556 -0.000 0.000 0.303 13 H C 0.371 175.702 175.328 0.004 0.000 1.074 13 H CA -0.137 55.914 56.048 0.004 0.000 1.406 13 H CB 0.858 30.623 29.762 0.005 0.000 1.442 13 H HN 0.882 nan 8.280 nan 0.000 0.482 14 E N 2.965 123.213 120.200 0.081 0.000 2.481 14 E HA -0.132 4.218 4.350 -0.000 0.000 0.263 14 E C 0.207 176.848 176.600 0.068 0.000 0.992 14 E CA -0.060 56.374 56.400 0.057 0.000 0.938 14 E CB 0.435 30.154 29.700 0.032 0.000 0.933 14 E HN 0.616 nan 8.360 nan 0.000 0.453 15 N N 1.718 120.445 118.700 0.045 0.000 2.734 15 N HA -0.073 4.667 4.740 -0.000 0.000 0.201 15 N C -0.514 175.014 175.510 0.031 0.000 1.458 15 N CA -0.225 52.846 53.050 0.035 0.000 0.931 15 N CB 0.191 38.692 38.487 0.024 0.000 1.119 15 N HN 0.244 nan 8.380 nan 0.000 0.454 24 T N 3.750 118.338 114.554 0.057 0.000 2.806 24 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 24 T C -0.328 174.401 174.700 0.050 0.000 0.966 24 T CA -0.376 61.758 62.100 0.056 0.000 1.060 24 T CB -0.262 68.633 68.868 0.045 0.000 0.927 24 T HN 0.459 nan 8.240 nan 0.000 0.485 25 I N 5.232 125.834 120.570 0.052 0.000 2.460 25 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 25 I C 0.205 176.369 176.117 0.078 0.000 0.989 25 I CA -1.121 60.210 61.300 0.051 0.000 1.173 25 I CB 1.709 39.730 38.000 0.035 0.000 1.338 25 I HN 0.571 nan 8.210 nan 0.000 0.456 26 N N 3.831 122.579 118.700 0.081 0.000 2.402 26 N HA 0.533 5.273 4.740 -0.000 0.000 0.294 26 N C -1.308 174.308 175.510 0.178 0.000 1.203 26 N CA -0.532 52.580 53.050 0.104 0.000 0.838 26 N CB 2.060 40.558 38.487 0.018 0.000 1.306 26 N HN 0.507 nan 8.380 nan 0.000 0.510 27 Y N -2.448 117.851 120.300 -0.001 0.000 2.545 27 Y HA 0.699 5.249 4.550 -0.000 0.000 0.348 27 Y C -0.790 175.109 175.900 -0.001 0.000 1.002 27 Y CA -0.892 57.208 58.100 -0.001 0.000 1.039 27 Y CB 0.917 39.376 38.460 -0.002 0.000 1.271 27 Y HN 0.208 nan 8.280 nan 0.000 0.467 28 T N 2.256 116.820 114.554 0.018 0.000 2.823 28 T HA 0.638 4.988 4.350 -0.000 0.000 0.279 28 T C -0.874 173.822 174.700 -0.007 0.000 0.998 28 T CA -0.608 61.453 62.100 -0.066 0.000 0.994 28 T CB 1.434 70.292 68.868 -0.016 0.000 0.960 28 T HN 0.755 nan 8.240 nan 0.000 0.448 29 T N 3.115 117.626 114.554 -0.072 0.000 2.861 29 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 29 T C -0.637 173.996 174.700 -0.112 0.000 1.003 29 T CA -0.497 61.572 62.100 -0.050 0.000 0.977 29 T CB 0.853 69.698 68.868 -0.038 0.000 0.996 29 T HN 0.428 nan 8.240 nan 0.000 0.448 30 I N 3.095 123.543 120.570 -0.203 0.000 2.499 30 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 30 I C -0.652 175.077 176.117 -0.647 0.000 1.048 30 I CA -1.016 60.084 61.300 -0.333 0.000 1.062 30 I CB 1.988 39.836 38.000 -0.253 0.000 1.238 30 I HN 0.447 nan 8.210 nan 0.000 0.426 31 N N 5.413 123.861 118.700 -0.419 0.000 2.430 31 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 31 N C -0.034 175.245 175.510 -0.385 0.000 1.100 31 N CA -0.042 52.786 53.050 -0.370 0.000 0.961 31 N CB 0.814 39.227 38.487 -0.124 0.000 1.075 31 N HN 0.448 nan 8.380 nan 0.000 0.478 32 Y N 0.663 120.922 120.300 -0.068 0.000 2.500 32 Y HA 0.181 4.731 4.550 -0.000 0.000 0.270 32 Y C -0.161 175.483 175.900 -0.427 0.000 1.134 32 Y CA -0.004 57.912 58.100 -0.306 0.000 1.293 32 Y CB -0.113 38.032 38.460 -0.524 0.000 1.063 32 Y HN 0.442 nan 8.280 nan 0.000 0.534 33 Y N -0.539 119.828 120.300 0.111 0.000 2.446 33 Y HA 0.323 4.872 4.550 -0.000 0.000 0.345 33 Y C 1.260 177.181 175.900 0.036 0.000 0.984 33 Y CA -1.816 56.329 58.100 0.075 0.000 1.058 33 Y CB 1.589 40.091 38.460 0.071 0.000 1.220 33 Y HN -0.323 nan 8.280 nan 0.000 0.455 34 K N 0.680 121.193 120.400 0.188 0.000 2.097 34 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 34 K C -0.773 175.881 176.600 0.090 0.000 1.049 34 K CA 1.357 57.709 56.287 0.108 0.000 0.933 34 K CB -0.084 32.466 32.500 0.083 0.000 0.717 34 K HN 0.776 nan 8.250 nan 0.000 0.442 35 D N 0.402 120.860 120.400 0.097 0.000 2.325 35 D HA -0.028 4.612 4.640 -0.000 0.000 0.251 35 D C 0.900 177.226 176.300 0.043 0.000 1.196 35 D CA -0.039 53.992 54.000 0.052 0.000 0.866 35 D CB 1.598 42.413 40.800 0.024 0.000 1.101 35 D HN 0.158 nan 8.370 nan 0.000 0.476 36 S N 2.124 117.843 115.700 0.032 0.000 2.420 36 S HA -0.293 4.177 4.470 -0.000 0.000 0.237 36 S C 2.069 176.675 174.600 0.010 0.000 1.023 36 S CA 0.721 58.936 58.200 0.025 0.000 0.991 36 S CB -0.264 62.947 63.200 0.019 0.000 0.792 36 S HN 0.514 nan 8.310 nan 0.000 0.488 37 A N 1.683 124.501 122.820 -0.003 0.000 1.986 37 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 37 A C 2.424 179.984 177.584 -0.041 0.000 1.171 37 A CA 1.879 53.904 52.037 -0.019 0.000 0.640 37 A CB -1.212 17.773 19.000 -0.025 0.000 0.811 37 A HN 0.576 nan 8.150 nan 0.000 0.451 38 S N 0.259 115.922 115.700 -0.062 0.000 2.474 38 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 38 S C 0.727 175.307 174.600 -0.034 0.000 0.997 38 S CA 0.143 58.266 58.200 -0.130 0.000 0.949 38 S CB -0.528 62.508 63.200 -0.274 0.000 0.766 38 S HN 0.733 nan 8.310 nan 0.000 0.517 39 N N 1.199 119.909 118.700 0.017 0.000 2.479 39 N HA 0.369 5.109 4.740 -0.000 0.000 0.257 39 N C 0.094 175.619 175.510 0.025 0.000 1.232 39 N CA -0.280 52.793 53.050 0.039 0.000 0.920 39 N CB 0.443 38.946 38.487 0.028 0.000 1.105 39 N HN 0.217 nan 8.380 nan 0.000 0.444 40 A N 1.196 124.038 122.820 0.037 0.000 2.325 40 A HA 0.462 4.782 4.320 -0.000 0.000 0.260 40 A C 0.076 177.672 177.584 0.020 0.000 1.133 40 A CA -0.325 51.730 52.037 0.030 0.000 0.801 40 A CB -0.023 19.003 19.000 0.043 0.000 1.092 40 A HN 0.704 nan 8.150 nan 0.000 0.504 41 A N -0.051 122.778 122.820 0.015 0.000 2.276 41 A HA 0.483 4.803 4.320 -0.000 0.000 0.300 41 A C 1.314 178.910 177.584 0.021 0.000 1.235 41 A CA 0.396 52.439 52.037 0.009 0.000 0.867 41 A CB 0.238 19.236 19.000 -0.003 0.000 1.137 41 A HN 1.519 nan 8.150 nan 0.000 0.527 42 S N 2.488 118.204 115.700 0.027 0.000 2.402 42 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 42 S C 1.124 175.752 174.600 0.048 0.000 1.030 42 S CA 2.022 60.252 58.200 0.050 0.000 1.003 42 S CB -0.657 62.568 63.200 0.042 0.000 0.813 42 S HN 0.785 nan 8.310 nan 0.000 0.477 43 K N -0.065 120.342 120.400 0.011 0.000 2.960 43 K HA -0.200 4.120 4.320 -0.000 0.000 0.259 43 K C -0.461 176.140 176.600 0.002 0.000 1.025 43 K CA 0.983 57.266 56.287 -0.007 0.000 0.756 43 K CB -1.524 30.966 32.500 -0.017 0.000 1.221 43 K HN 0.642 nan 8.250 nan 0.000 0.483 44 Q N 1.345 121.154 119.800 0.015 0.000 2.916 44 Q HA 0.103 4.443 4.340 -0.000 0.000 0.314 44 Q C -0.968 175.031 176.000 -0.000 0.000 1.194 44 Q CA -0.254 55.567 55.803 0.031 0.000 1.079 44 Q CB 0.651 29.428 28.738 0.064 0.000 1.322 44 Q HN 0.131 nan 8.270 nan 0.000 0.500 45 D N 1.887 122.258 120.400 -0.047 0.000 2.274 45 D HA 0.091 4.731 4.640 -0.000 0.000 0.239 45 D C -0.179 176.044 176.300 -0.129 0.000 1.104 45 D CA -0.378 53.526 54.000 -0.161 0.000 0.840 45 D CB 0.777 41.467 40.800 -0.184 0.000 1.100 45 D HN 0.284 nan 8.370 nan 0.000 0.477 46 Y N 0.312 120.624 120.300 0.019 0.000 2.397 46 Y HA 0.331 4.880 4.550 -0.000 0.000 0.335 46 Y C 0.844 176.757 175.900 0.021 0.000 1.213 46 Y CA -1.057 57.054 58.100 0.019 0.000 1.391 46 Y CB 0.295 38.764 38.460 0.016 0.000 1.293 46 Y HN 0.208 nan 8.280 nan 0.000 0.557 47 S N 2.141 117.979 115.700 0.229 0.000 2.647 47 S HA 0.716 5.186 4.470 -0.000 0.000 0.284 47 S C -0.664 174.064 174.600 0.213 0.000 1.134 47 S CA -0.554 57.743 58.200 0.162 0.000 1.027 47 S CB 1.446 64.702 63.200 0.093 0.000 1.180 47 S HN 0.964 nan 8.310 nan 0.000 0.521 48 Q N -0.989 118.895 119.800 0.139 0.000 2.630 48 Q HA 0.440 4.780 4.340 -0.000 0.000 0.295 48 Q C -2.059 173.988 176.000 0.079 0.000 0.944 48 Q CA -0.904 54.966 55.803 0.112 0.000 0.766 48 Q CB 0.759 29.571 28.738 0.122 0.000 1.471 48 Q HN 0.480 nan 8.270 nan 0.000 0.416 49 D N 1.070 121.500 120.400 0.049 0.000 2.424 49 D HA 0.145 4.785 4.640 -0.000 0.000 0.244 49 D C -1.440 174.889 176.300 0.049 0.000 1.134 49 D CA -1.605 52.417 54.000 0.036 0.000 0.881 49 D CB 1.376 42.179 40.800 0.006 0.000 1.191 49 D HN 0.351 nan 8.370 nan 0.000 0.445 50 P HA -0.033 nan 4.420 nan 0.000 0.226 50 P C 1.219 178.555 177.300 0.059 0.000 1.153 50 P CA 0.356 63.548 63.100 0.153 0.000 0.777 50 P CB 0.241 32.041 31.700 0.167 0.000 0.794 51 S N 1.583 117.279 115.700 -0.006 0.000 2.409 51 S HA -0.263 4.207 4.470 -0.000 0.000 0.237 51 S C 1.765 176.293 174.600 -0.120 0.000 1.060 51 S CA 2.090 60.265 58.200 -0.042 0.000 1.052 51 S CB -0.824 62.349 63.200 -0.045 0.000 0.871 51 S HN 0.533 nan 8.310 nan 0.000 0.465 52 K N 0.296 120.525 120.400 -0.284 0.000 2.280 52 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 52 K C 1.244 177.575 176.600 -0.448 0.000 1.047 52 K CA 1.517 57.550 56.287 -0.422 0.000 0.942 52 K CB -0.375 31.752 32.500 -0.622 0.000 0.739 52 K HN 0.381 nan 8.250 nan 0.000 0.457 53 F N 1.827 121.783 119.950 0.009 0.000 2.315 53 F HA 0.051 4.578 4.527 -0.000 0.000 0.284 53 F C 2.706 178.510 175.800 0.006 0.000 1.049 53 F CA 1.027 59.032 58.000 0.007 0.000 1.323 53 F CB -0.934 38.071 39.000 0.007 0.000 1.113 53 F HN 0.099 nan 8.300 nan 0.000 0.544 54 T N -2.187 112.478 114.554 0.185 0.000 3.035 54 T HA 0.005 4.354 4.350 -0.000 0.000 0.268 54 T C 0.695 175.429 174.700 0.056 0.000 1.109 54 T CA 0.981 63.144 62.100 0.106 0.000 1.119 54 T CB -0.252 68.669 68.868 0.087 0.000 0.900 54 T HN 0.267 nan 8.240 nan 0.000 0.503 55 E N 1.179 121.398 120.200 0.031 0.000 4.090 55 E HA 0.196 4.546 4.350 -0.000 0.000 0.235 55 E C -2.606 173.990 176.600 -0.008 0.000 1.187 55 E CA -1.248 55.158 56.400 0.010 0.000 1.308 55 E CB 1.342 31.044 29.700 0.003 0.000 1.222 55 E HN 0.265 nan 8.360 nan 0.000 0.414 56 P HA -0.008 nan 4.420 nan 0.000 0.271 56 P C -0.285 177.009 177.300 -0.011 0.000 1.535 56 P CA 0.386 63.474 63.100 -0.018 0.000 0.820 56 P CB -0.265 31.431 31.700 -0.006 0.000 1.606 57 L N -0.118 121.100 121.223 -0.008 0.000 2.349 57 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 57 L C 2.010 178.875 176.870 -0.009 0.000 1.115 57 L CA -0.479 54.358 54.840 -0.005 0.000 0.820 57 L CB 0.919 42.977 42.059 -0.001 0.000 1.135 57 L HN -0.078 nan 8.230 nan 0.000 0.445 58 K N 1.237 121.633 120.400 -0.007 0.000 2.032 58 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 58 K C 0.024 176.620 176.600 -0.007 0.000 1.048 58 K CA 1.328 57.611 56.287 -0.008 0.000 0.927 58 K CB 0.269 32.766 32.500 -0.006 0.000 0.712 58 K HN 0.600 nan 8.250 nan 0.000 0.441 59 D N 1.422 121.819 120.400 -0.005 0.000 2.499 59 D HA 0.105 4.745 4.640 -0.000 0.000 0.225 59 D C -1.147 175.150 176.300 -0.004 0.000 1.124 59 D CA -0.194 53.803 54.000 -0.005 0.000 0.938 59 D CB 1.381 42.179 40.800 -0.003 0.000 1.014 59 D HN -0.137 nan 8.370 nan 0.000 0.517 60 V N 3.624 123.535 119.914 -0.006 0.000 2.446 60 V HA 0.062 4.181 4.120 -0.000 0.000 0.276 60 V C 0.775 176.867 176.094 -0.003 0.000 1.030 60 V CA -0.036 62.261 62.300 -0.005 0.000 1.033 60 V CB 0.247 32.065 31.823 -0.008 0.000 0.993 60 V HN 0.284 nan 8.190 nan 0.000 0.477 61 L N 5.582 126.805 121.223 -0.001 0.000 2.375 61 L HA 0.574 4.913 4.340 -0.000 0.000 0.268 61 L C 0.187 177.058 176.870 0.001 0.000 1.058 61 L CA -0.658 54.182 54.840 0.000 0.000 0.803 61 L CB 1.714 43.774 42.059 0.001 0.000 1.212 61 L HN 0.489 nan 8.230 nan 0.000 0.451 62 I N 2.612 123.182 120.570 0.001 0.000 2.416 62 I HA -0.001 4.169 4.170 -0.000 0.000 0.288 62 I C 1.405 177.524 176.117 0.003 0.000 1.051 62 I CA -0.362 60.940 61.300 0.002 0.000 1.375 62 I CB 1.277 39.278 38.000 0.001 0.000 1.407 62 I HN 0.791 nan 8.210 nan 0.000 0.516 63 K N 3.903 124.306 120.400 0.004 0.000 2.293 63 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 63 K C 1.106 177.709 176.600 0.004 0.000 1.045 63 K CA 2.131 58.421 56.287 0.005 0.000 0.933 63 K CB -0.584 31.919 32.500 0.006 0.000 0.736 63 K HN 0.796 nan 8.250 nan 0.000 0.463 64 T N -2.491 112.065 114.554 0.003 0.000 3.081 64 T HA 0.330 4.680 4.350 -0.000 0.000 0.255 64 T C 0.899 175.600 174.700 0.003 0.000 1.113 64 T CA -0.082 62.020 62.100 0.003 0.000 1.082 64 T CB 0.138 69.008 68.868 0.003 0.000 0.939 64 T HN 0.355 nan 8.240 nan 0.000 0.506 65 A N 2.716 125.537 122.820 0.002 0.000 2.304 65 A HA 0.644 4.964 4.320 -0.000 0.000 0.271 65 A C -2.288 175.297 177.584 0.002 0.000 1.091 65 A CA -1.736 50.302 52.037 0.002 0.000 0.812 65 A CB -0.191 18.810 19.000 0.002 0.000 1.056 65 A HN 0.302 nan 8.150 nan 0.000 0.489 66 P HA 0.245 nan 4.420 nan 0.000 0.267 66 P C 0.713 178.014 177.300 0.003 0.000 1.209 66 P CA 0.502 63.604 63.100 0.003 0.000 0.763 66 P CB 0.928 32.629 31.700 0.002 0.000 0.816 67 A N 4.943 127.765 122.820 0.003 0.000 1.892 67 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 67 A C 1.016 178.602 177.584 0.003 0.000 1.188 67 A CA 1.228 53.267 52.037 0.004 0.000 0.631 67 A CB -0.807 18.196 19.000 0.005 0.000 0.822 67 A HN 0.561 nan 8.150 nan 0.000 0.447 68 L N -0.304 120.921 121.223 0.003 0.000 2.295 68 L HA 0.414 4.754 4.340 -0.000 0.000 0.285 68 L C 0.048 176.919 176.870 0.002 0.000 1.035 68 L CA -0.394 54.447 54.840 0.003 0.000 0.806 68 L CB 1.410 43.471 42.059 0.003 0.000 1.214 68 L HN 0.514 nan 8.230 nan 0.000 0.426 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 0.001 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