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 1csk_1_C DATA FIRST_RESID 11 DATA SEQUENCE GTECIAKYNF HGTAEQDLPF CKGDVLTIVA VTKDPNWYKA KNKVGREGII DATA SEQUENCE PANYVQKR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.859 174.900 -0.068 0.000 0.946 11 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 12 T N 0.882 115.380 114.554 -0.094 0.000 2.744 12 T HA 0.512 4.862 4.350 0.000 0.000 0.291 12 T C -0.125 174.517 174.700 -0.095 0.000 0.957 12 T CA -0.157 61.885 62.100 -0.097 0.000 1.002 12 T CB 0.711 69.506 68.868 -0.121 0.000 0.919 12 T HN 0.363 nan 8.240 nan 0.000 0.468 13 E N 3.118 123.273 120.200 -0.075 0.000 2.384 13 E HA 0.309 4.659 4.350 0.000 0.000 0.266 13 E C -0.523 176.030 176.600 -0.079 0.000 1.012 13 E CA -0.186 56.171 56.400 -0.071 0.000 0.901 13 E CB 0.691 30.358 29.700 -0.056 0.000 0.967 13 E HN 0.617 nan 8.360 nan 0.000 0.435 14 C N 3.426 122.671 119.300 -0.090 0.000 2.888 14 C HA 0.517 4.978 4.460 0.000 0.000 0.308 14 C C -0.182 174.739 174.990 -0.114 0.000 1.213 14 C CA -0.639 58.321 59.018 -0.097 0.000 1.461 14 C CB 1.009 28.687 27.740 -0.102 0.000 1.934 14 C HN 0.630 nan 8.230 nan 0.000 0.474 15 I N 2.387 122.893 120.570 -0.106 0.000 2.460 15 I HA 0.509 4.679 4.170 0.000 0.000 0.298 15 I C 0.570 176.606 176.117 -0.135 0.000 0.989 15 I CA -0.254 60.982 61.300 -0.107 0.000 1.173 15 I CB 1.375 39.328 38.000 -0.078 0.000 1.338 15 I HN 0.769 nan 8.210 nan 0.000 0.456 16 A N 5.856 128.600 122.820 -0.126 0.000 2.404 16 A HA 0.219 4.539 4.320 0.000 0.000 0.273 16 A C 0.977 178.526 177.584 -0.059 0.000 1.144 16 A CA -0.232 51.764 52.037 -0.069 0.000 0.806 16 A CB 0.230 19.284 19.000 0.091 0.000 1.080 16 A HN 0.822 nan 8.150 nan 0.000 0.509 17 K N 1.038 121.318 120.400 -0.200 0.000 2.228 17 K HA 0.045 4.365 4.320 0.000 0.000 0.202 17 K C -0.640 175.589 176.600 -0.618 0.000 1.051 17 K CA 1.206 57.161 56.287 -0.553 0.000 0.960 17 K CB -0.012 31.878 32.500 -1.017 0.000 0.743 17 K HN 0.806 nan 8.250 nan 0.000 0.458 18 Y N -1.183 119.179 120.300 0.103 0.000 2.829 18 Y HA 0.278 4.828 4.550 0.000 0.000 0.322 18 Y C -0.172 175.882 175.900 0.256 0.000 1.357 18 Y CA -1.592 56.555 58.100 0.078 0.000 1.081 18 Y CB 0.259 38.619 38.460 -0.166 0.000 1.339 18 Y HN -0.245 nan 8.280 nan 0.000 0.469 19 N N 0.670 119.588 118.700 0.363 0.000 2.524 19 N HA 0.390 5.130 4.740 0.000 0.000 0.283 19 N C -1.730 173.894 175.510 0.190 0.000 1.142 19 N CA -0.077 53.079 53.050 0.176 0.000 0.984 19 N CB 1.006 39.544 38.487 0.086 0.000 1.155 19 N HN 0.534 nan 8.380 nan 0.000 0.467 20 F N 1.359 121.031 119.950 -0.463 0.000 2.585 20 F HA 0.303 4.830 4.527 0.001 0.000 0.319 20 F C -1.076 174.400 175.800 -0.540 0.000 1.165 20 F CA -0.669 56.997 58.000 -0.556 0.000 0.949 20 F CB 0.717 38.969 39.000 -1.246 0.000 1.218 20 F HN 0.452 nan 8.300 nan 0.000 0.453 21 H N 3.129 121.744 119.070 -0.759 0.000 2.457 21 H HA 0.599 5.155 4.556 0.000 0.000 0.335 21 H C 0.593 175.317 175.328 -1.006 0.000 1.115 21 H CA -0.136 55.552 56.048 -0.599 0.000 1.219 21 H CB 1.606 31.175 29.762 -0.322 0.000 1.471 21 H HN 0.858 nan 8.280 nan 0.000 0.491 22 G N 0.070 108.487 108.800 -0.639 0.000 2.699 22 G HA2 0.163 4.123 3.960 0.000 0.000 0.246 22 G HA3 0.163 4.123 3.960 0.000 0.000 0.246 22 G C 0.888 175.592 174.900 -0.328 0.000 1.219 22 G CA 0.193 44.931 45.100 -0.602 0.000 0.866 22 G HN 0.781 nan 8.290 nan 0.000 0.572 23 T N -3.288 111.187 114.554 -0.133 0.000 3.010 23 T HA 0.614 4.964 4.350 0.000 0.000 0.257 23 T C 0.514 175.191 174.700 -0.039 0.000 1.020 23 T CA 0.783 62.865 62.100 -0.031 0.000 0.938 23 T CB 0.257 69.189 68.868 0.105 0.000 1.049 23 T HN 1.487 nan 8.240 nan 0.000 0.522 24 A N 1.317 124.110 122.820 -0.046 0.000 2.612 24 A HA 0.601 4.921 4.320 0.000 0.000 0.293 24 A C 0.669 178.233 177.584 -0.035 0.000 1.075 24 A CA -0.284 51.722 52.037 -0.051 0.000 0.680 24 A CB 0.863 19.814 19.000 -0.082 0.000 1.279 24 A HN 0.233 nan 8.150 nan 0.000 0.411 25 E N 0.680 120.862 120.200 -0.030 0.000 2.153 25 E HA -0.264 4.086 4.350 0.000 0.000 0.194 25 E C 1.273 177.874 176.600 0.002 0.000 0.988 25 E CA 1.414 57.805 56.400 -0.015 0.000 0.811 25 E CB -0.223 29.468 29.700 -0.014 0.000 0.746 25 E HN 0.650 nan 8.360 nan 0.000 0.466 26 Q N 1.175 120.971 119.800 -0.006 0.000 2.488 26 Q HA -0.014 4.326 4.340 0.000 0.000 0.211 26 Q C -0.371 175.662 176.000 0.056 0.000 0.967 26 Q CA 0.695 56.504 55.803 0.010 0.000 0.926 26 Q CB -0.194 28.530 28.738 -0.024 0.000 0.992 26 Q HN 0.258 nan 8.270 nan 0.000 0.506 27 D N 1.413 121.862 120.400 0.083 0.000 2.312 27 D HA 0.346 4.986 4.640 0.000 0.000 0.248 27 D C -0.706 175.730 176.300 0.227 0.000 1.086 27 D CA -0.533 53.600 54.000 0.223 0.000 0.948 27 D CB 1.221 42.208 40.800 0.312 0.000 1.162 27 D HN 0.066 nan 8.370 nan 0.000 0.446 28 L N 3.054 124.499 121.223 0.371 0.000 2.295 28 L HA 0.397 4.737 4.340 0.000 0.000 0.281 28 L C -2.535 174.614 176.870 0.465 0.000 1.018 28 L CA -1.686 53.357 54.840 0.339 0.000 0.841 28 L CB 1.320 43.580 42.059 0.334 0.000 1.218 28 L HN 0.109 nan 8.230 nan 0.000 0.424 29 P HA 0.388 nan 4.420 nan 0.000 0.274 29 P C -1.242 176.157 177.300 0.164 0.000 1.246 29 P CA -0.020 63.061 63.100 -0.032 0.000 0.795 29 P CB 0.968 32.557 31.700 -0.186 0.000 1.006 30 F N -2.620 117.410 119.950 0.134 0.000 2.858 30 F HA 0.564 5.092 4.527 0.000 0.000 0.319 30 F C -1.585 174.258 175.800 0.073 0.000 1.166 30 F CA -1.130 56.931 58.000 0.102 0.000 0.899 30 F CB -0.057 39.024 39.000 0.135 0.000 1.332 30 F HN 0.243 nan 8.300 nan 0.000 0.461 31 C N 0.910 120.413 119.300 0.340 0.000 2.562 31 C HA 0.634 5.094 4.460 0.000 0.000 0.332 31 C C 0.025 175.183 174.990 0.279 0.000 1.201 31 C CA -0.990 58.154 59.018 0.209 0.000 1.803 31 C CB 1.672 29.480 27.740 0.113 0.000 2.328 31 C HN 0.921 nan 8.230 nan 0.000 0.500 32 K N 0.619 121.139 120.400 0.200 0.000 2.489 32 K HA 0.355 4.675 4.320 0.000 0.000 0.278 32 K C 1.226 177.886 176.600 0.100 0.000 1.000 32 K CA 1.579 57.959 56.287 0.154 0.000 1.012 32 K CB -0.105 32.463 32.500 0.112 0.000 0.903 32 K HN 1.117 nan 8.250 nan 0.000 0.485 33 G N 2.867 111.702 108.800 0.059 0.000 2.268 33 G HA2 -0.245 3.715 3.960 0.000 0.000 0.240 33 G HA3 -0.245 3.715 3.960 0.000 0.000 0.240 33 G C -0.261 174.653 174.900 0.023 0.000 1.010 33 G CA 0.190 45.306 45.100 0.027 0.000 0.618 33 G HN 0.728 nan 8.290 nan 0.000 0.516 34 D N 0.539 120.974 120.400 0.058 0.000 2.449 34 D HA 0.407 5.047 4.640 0.000 0.000 0.236 34 D C 0.629 176.906 176.300 -0.039 0.000 1.149 34 D CA 0.348 54.369 54.000 0.034 0.000 0.878 34 D CB 1.387 42.246 40.800 0.099 0.000 1.198 34 D HN 0.313 nan 8.370 nan 0.000 0.446 35 V N 3.543 123.433 119.914 -0.039 0.000 2.370 35 V HA 0.430 4.550 4.120 0.000 0.000 0.279 35 V C 0.134 176.180 176.094 -0.079 0.000 1.029 35 V CA -0.610 61.652 62.300 -0.063 0.000 0.870 35 V CB 0.734 32.533 31.823 -0.039 0.000 0.984 35 V HN 0.283 nan 8.190 nan 0.000 0.451 36 L N 3.694 124.844 121.223 -0.121 0.000 2.354 36 L HA 0.788 5.128 4.340 0.000 0.000 0.264 36 L C 0.077 176.889 176.870 -0.096 0.000 1.008 36 L CA -0.567 54.203 54.840 -0.118 0.000 0.819 36 L CB 2.454 44.386 42.059 -0.212 0.000 1.339 36 L HN 0.668 nan 8.230 nan 0.000 0.420 37 T N 0.253 114.766 114.554 -0.068 0.000 2.770 37 T HA 0.619 4.970 4.350 0.000 0.000 0.283 37 T C -0.298 174.364 174.700 -0.065 0.000 0.988 37 T CA -0.463 61.598 62.100 -0.065 0.000 0.957 37 T CB 0.347 69.187 68.868 -0.047 0.000 0.930 37 T HN 0.393 nan 8.240 nan 0.000 0.443 38 I N 5.138 125.651 120.570 -0.096 0.000 2.505 38 I HA 0.087 4.257 4.170 0.000 0.000 0.287 38 I C 1.140 177.199 176.117 -0.096 0.000 1.104 38 I CA -0.243 60.986 61.300 -0.119 0.000 1.387 38 I CB 1.071 38.913 38.000 -0.263 0.000 1.404 38 I HN 0.533 nan 8.210 nan 0.000 0.528 39 V N 6.168 126.052 119.914 -0.051 0.000 3.085 39 V HA 0.294 4.415 4.120 0.000 0.000 0.245 39 V C 0.759 176.838 176.094 -0.026 0.000 1.114 39 V CA 0.964 63.245 62.300 -0.031 0.000 1.108 39 V CB 0.401 32.221 31.823 -0.004 0.000 0.798 39 V HN 0.863 nan 8.190 nan 0.000 0.471 40 A N -1.024 121.790 122.820 -0.011 0.000 2.609 40 A HA 0.729 5.049 4.320 0.000 0.000 0.291 40 A C -1.405 176.204 177.584 0.042 0.000 1.096 40 A CA -0.323 51.720 52.037 0.010 0.000 0.684 40 A CB 1.759 20.779 19.000 0.033 0.000 1.282 40 A HN -0.129 nan 8.150 nan 0.000 0.412 41 V N 0.989 120.938 119.914 0.060 0.000 2.713 41 V HA 0.703 4.823 4.120 0.000 0.000 0.307 41 V C 0.932 177.116 176.094 0.149 0.000 1.052 41 V CA 0.551 62.934 62.300 0.137 0.000 0.967 41 V CB 1.920 33.797 31.823 0.090 0.000 1.019 41 V HN 1.341 nan 8.190 nan 0.000 0.459 42 T N 1.455 116.128 114.554 0.197 0.000 2.876 42 T HA 0.413 4.763 4.350 0.000 0.000 0.277 42 T C 0.744 175.513 174.700 0.116 0.000 0.997 42 T CA -0.712 61.474 62.100 0.144 0.000 0.966 42 T CB 1.237 70.204 68.868 0.165 0.000 1.312 42 T HN 0.535 nan 8.240 nan 0.000 0.598 43 K N -0.036 120.414 120.400 0.085 0.000 2.432 43 K HA 0.109 4.429 4.320 0.000 0.000 0.196 43 K C 0.075 176.723 176.600 0.081 0.000 1.038 43 K CA 0.321 56.648 56.287 0.067 0.000 0.986 43 K CB -0.439 32.085 32.500 0.040 0.000 0.782 43 K HN 0.612 nan 8.250 nan 0.000 0.485 44 D N 1.459 121.929 120.400 0.117 0.000 2.414 44 D HA 0.227 4.867 4.640 0.000 0.000 0.232 44 D C -2.098 174.291 176.300 0.148 0.000 1.070 44 D CA -2.611 51.479 54.000 0.150 0.000 0.839 44 D CB 1.982 42.918 40.800 0.226 0.000 1.079 44 D HN -0.255 nan 8.370 nan 0.000 0.521 45 P HA -0.074 nan 4.420 nan 0.000 0.222 45 P C 0.662 177.896 177.300 -0.111 0.000 1.142 45 P CA 0.699 63.821 63.100 0.037 0.000 0.788 45 P CB 0.343 32.063 31.700 0.034 0.000 0.767 46 N N -2.348 116.290 118.700 -0.102 0.000 2.412 46 N HA -0.025 4.715 4.740 0.000 0.000 0.184 46 N C -0.240 174.834 175.510 -0.726 0.000 1.101 46 N CA 0.578 53.404 53.050 -0.373 0.000 0.881 46 N CB 0.048 38.357 38.487 -0.297 0.000 0.969 46 N HN 0.265 nan 8.380 nan 0.000 0.459 47 W N 0.057 121.189 121.300 -0.280 0.000 2.839 47 W HA 0.406 5.066 4.660 0.000 0.000 0.334 47 W C -0.772 175.665 176.519 -0.138 0.000 1.064 47 W CA -0.701 56.502 57.345 -0.236 0.000 1.236 47 W CB 0.695 30.101 29.460 -0.090 0.000 1.405 47 W HN -0.198 nan 8.180 nan 0.000 0.478 48 Y N 0.992 121.401 120.300 0.182 0.000 2.587 48 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 48 Y C -0.078 175.898 175.900 0.126 0.000 1.065 48 Y CA -2.540 55.624 58.100 0.107 0.000 1.126 48 Y CB 1.616 40.092 38.460 0.026 0.000 1.279 48 Y HN 0.225 nan 8.280 nan 0.000 0.489 49 K N 1.283 121.838 120.400 0.258 0.000 2.265 49 K HA 0.825 5.145 4.320 0.000 0.000 0.267 49 K C -0.958 175.709 176.600 0.112 0.000 0.994 49 K CA -0.235 56.149 56.287 0.162 0.000 0.860 49 K CB 0.706 33.273 32.500 0.111 0.000 1.099 49 K HN 0.839 nan 8.250 nan 0.000 0.448 50 A N 3.794 126.676 122.820 0.104 0.000 2.548 50 A HA 0.754 5.075 4.320 0.000 0.000 0.262 50 A C -1.349 176.263 177.584 0.047 0.000 1.271 50 A CA -0.675 51.393 52.037 0.051 0.000 0.839 50 A CB 1.212 20.230 19.000 0.029 0.000 1.381 50 A HN 0.683 nan 8.150 nan 0.000 0.468 51 K N -0.415 119.998 120.400 0.023 0.000 2.557 51 K HA 0.425 4.745 4.320 0.000 0.000 0.261 51 K C -1.175 175.434 176.600 0.015 0.000 0.932 51 K CA -0.483 55.821 56.287 0.027 0.000 0.829 51 K CB 1.299 33.808 32.500 0.015 0.000 1.358 51 K HN 0.946 nan 8.250 nan 0.000 0.430 52 N N 1.457 120.176 118.700 0.031 0.000 2.538 52 N HA 0.287 5.028 4.740 0.000 0.000 0.292 52 N C -0.072 175.447 175.510 0.016 0.000 1.262 52 N CA -0.578 52.487 53.050 0.025 0.000 0.976 52 N CB 0.486 39.008 38.487 0.058 0.000 1.161 52 N HN 0.532 nan 8.380 nan 0.000 0.598 53 K N -1.037 119.372 120.400 0.015 0.000 2.362 53 K HA 0.088 4.408 4.320 0.000 0.000 0.200 53 K C 0.699 177.308 176.600 0.016 0.000 1.046 53 K CA 0.422 56.715 56.287 0.011 0.000 0.952 53 K CB -0.118 32.387 32.500 0.009 0.000 0.753 53 K HN 0.307 nan 8.250 nan 0.000 0.466 54 V N -0.172 119.756 119.914 0.024 0.000 3.444 54 V HA 0.185 4.305 4.120 0.000 0.000 0.308 54 V C 0.938 177.046 176.094 0.024 0.000 1.371 54 V CA 0.730 63.045 62.300 0.024 0.000 1.141 54 V CB 0.008 31.848 31.823 0.029 0.000 1.037 54 V HN 0.592 nan 8.190 nan 0.000 0.433 55 G N 1.171 109.985 108.800 0.023 0.000 2.184 55 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 55 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 55 G C 0.528 175.446 174.900 0.030 0.000 0.975 55 G CA 0.519 45.633 45.100 0.022 0.000 0.642 55 G HN 0.545 nan 8.290 nan 0.000 0.536 56 R N 0.911 121.435 120.500 0.040 0.000 2.491 56 R HA 0.528 4.868 4.340 0.000 0.000 0.283 56 R C 0.086 176.423 176.300 0.060 0.000 1.072 56 R CA 0.044 56.174 56.100 0.050 0.000 1.048 56 R CB 0.355 30.691 30.300 0.059 0.000 0.983 56 R HN 0.433 nan 8.270 nan 0.000 0.450 57 E N 1.176 121.413 120.200 0.061 0.000 2.244 57 E HA 0.648 4.999 4.350 0.000 0.000 0.266 57 E C -0.983 175.672 176.600 0.091 0.000 0.914 57 E CA -0.759 55.682 56.400 0.069 0.000 0.794 57 E CB 1.983 31.714 29.700 0.051 0.000 1.210 57 E HN 0.797 nan 8.360 nan 0.000 0.414 58 G N 1.708 110.577 108.800 0.116 0.000 2.356 58 G HA2 0.244 4.205 3.960 0.000 0.000 0.294 58 G HA3 0.244 4.205 3.960 0.000 0.000 0.294 58 G C -1.558 173.455 174.900 0.188 0.000 1.423 58 G CA -0.871 44.315 45.100 0.144 0.000 0.806 58 G HN 0.350 nan 8.290 nan 0.000 0.527 59 I N 1.314 122.011 120.570 0.213 0.000 2.441 59 I HA 0.441 4.611 4.170 0.000 0.000 0.287 59 I C 0.669 177.041 176.117 0.426 0.000 1.049 59 I CA -0.483 60.987 61.300 0.284 0.000 1.381 59 I CB 0.252 38.357 38.000 0.174 0.000 1.409 59 I HN 0.575 nan 8.210 nan 0.000 0.523 60 I N 5.121 125.918 120.570 0.380 0.000 2.730 60 I HA 0.617 4.787 4.170 0.000 0.000 0.298 60 I C -2.889 173.110 176.117 -0.198 0.000 1.089 60 I CA -2.583 58.803 61.300 0.143 0.000 1.041 60 I CB 2.474 40.559 38.000 0.142 0.000 1.235 60 I HN 0.194 nan 8.210 nan 0.000 0.423 61 P HA 0.207 nan 4.420 nan 0.000 0.276 61 P C 0.424 177.360 177.300 -0.608 0.000 1.243 61 P CA -0.250 62.142 63.100 -1.180 0.000 0.768 61 P CB 1.521 32.472 31.700 -1.248 0.000 0.856 62 A N 4.182 126.561 122.820 -0.735 0.000 2.131 62 A HA -0.200 4.120 4.320 0.000 0.000 0.220 62 A C 1.577 179.014 177.584 -0.245 0.000 1.158 62 A CA 1.383 53.028 52.037 -0.654 0.000 0.665 62 A CB -0.919 17.453 19.000 -1.047 0.000 0.795 62 A HN 0.561 nan 8.150 nan 0.000 0.460 63 N N -1.776 116.810 118.700 -0.190 0.000 2.446 63 N HA -0.060 4.680 4.740 0.000 0.000 0.179 63 N C 0.753 176.363 175.510 0.167 0.000 1.054 63 N CA 0.861 53.911 53.050 0.001 0.000 0.905 63 N CB -0.154 38.339 38.487 0.011 0.000 0.973 63 N HN 0.570 nan 8.380 nan 0.000 0.448 64 Y N 0.958 121.231 120.300 -0.045 0.000 2.517 64 Y HA 0.224 4.774 4.550 0.000 0.000 0.281 64 Y C 1.040 176.905 175.900 -0.059 0.000 1.125 64 Y CA -0.150 58.007 58.100 0.095 0.000 1.283 64 Y CB 0.226 38.816 38.460 0.216 0.000 1.042 64 Y HN -0.224 nan 8.280 nan 0.000 0.547 65 V N 0.121 120.061 119.914 0.044 0.000 2.850 65 V HA 0.441 4.561 4.120 0.000 0.000 0.315 65 V C -0.813 175.244 176.094 -0.061 0.000 1.064 65 V CA -0.635 61.629 62.300 -0.061 0.000 0.979 65 V CB 2.154 33.928 31.823 -0.081 0.000 1.039 65 V HN 0.085 nan 8.190 nan 0.000 0.452 66 Q N 2.157 121.907 119.800 -0.084 0.000 2.347 66 Q HA 0.431 4.772 4.340 0.000 0.000 0.271 66 Q C -1.033 174.932 176.000 -0.059 0.000 1.064 66 Q CA -0.868 54.893 55.803 -0.069 0.000 0.800 66 Q CB 1.931 30.612 28.738 -0.095 0.000 1.304 66 Q HN 0.663 nan 8.270 nan 0.000 0.438 67 K N 2.583 122.958 120.400 -0.042 0.000 2.524 67 K HA 0.088 4.408 4.320 0.000 0.000 0.279 67 K C -0.628 175.943 176.600 -0.049 0.000 0.993 67 K CA 0.870 57.129 56.287 -0.046 0.000 1.030 67 K CB 0.333 32.811 32.500 -0.036 0.000 0.891 67 K HN 0.708 nan 8.250 nan 0.000 0.488 68 R N 0.000 120.469 120.500 -0.052 0.000 2.786 68 R HA 0.000 4.340 4.340 0.000 0.000 0.208 68 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 68 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 68 R HN 0.000 nan 8.270 nan 0.000 0.535