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 3a3o_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.714 174.700 0.023 0.000 1.109 5 T CA 0.000 62.114 62.100 0.024 0.000 1.349 5 T CB 0.000 68.888 68.868 0.033 0.000 0.612 6 I N 1.122 121.702 120.570 0.016 0.000 2.785 6 I HA 0.807 4.977 4.170 0.000 0.000 0.302 6 I C -0.406 175.709 176.117 -0.003 0.000 1.069 6 I CA -1.379 59.940 61.300 0.032 0.000 1.045 6 I CB 2.142 40.195 38.000 0.088 0.000 1.236 6 I HN 0.692 nan 8.210 nan 0.000 0.429 7 R N 4.113 124.617 120.500 0.006 0.000 2.254 7 R HA 0.745 5.085 4.340 0.000 0.000 0.318 7 R C -0.928 175.352 176.300 -0.033 0.000 1.031 7 R CA -0.490 55.597 56.100 -0.021 0.000 0.905 7 R CB 1.345 31.641 30.300 -0.006 0.000 1.050 7 R HN 0.753 nan 8.270 nan 0.000 0.456 8 V N 1.583 121.450 119.914 -0.078 0.000 3.102 8 V HA 0.682 4.802 4.120 0.000 0.000 0.312 8 V C -0.857 175.186 176.094 -0.085 0.000 1.135 8 V CA -1.170 61.047 62.300 -0.137 0.000 1.022 8 V CB 2.037 33.706 31.823 -0.256 0.000 1.056 8 V HN 0.593 nan 8.190 nan 0.000 0.436 9 I N 1.718 122.233 120.570 -0.091 0.000 2.436 9 I HA 0.624 4.794 4.170 0.000 0.000 0.289 9 I C -0.305 175.764 176.117 -0.081 0.000 1.010 9 I CA -0.523 60.763 61.300 -0.023 0.000 1.098 9 I CB 1.892 39.915 38.000 0.038 0.000 1.266 9 I HN 0.505 nan 8.210 nan 0.000 0.434 10 V N 4.688 124.549 119.914 -0.087 0.000 2.398 10 V HA 0.433 4.553 4.120 0.000 0.000 0.286 10 V C 0.139 176.120 176.094 -0.189 0.000 1.026 10 V CA -0.541 61.658 62.300 -0.168 0.000 0.868 10 V CB 1.487 33.168 31.823 -0.237 0.000 0.982 10 V HN 0.759 nan 8.190 nan 0.000 0.443 11 S N 4.050 119.644 115.700 -0.177 0.000 2.475 11 S HA 0.638 5.108 4.470 0.000 0.000 0.281 11 S C -0.113 174.356 174.600 -0.217 0.000 1.198 11 S CA -0.511 57.587 58.200 -0.171 0.000 1.063 11 S CB 1.346 64.473 63.200 -0.122 0.000 0.972 11 S HN 0.819 nan 8.310 nan 0.000 0.486 12 V N 0.283 120.055 119.914 -0.237 0.000 3.001 12 V HA 0.650 4.770 4.120 0.000 0.000 0.314 12 V C -0.805 175.230 176.094 -0.098 0.000 1.099 12 V CA -1.173 60.971 62.300 -0.260 0.000 0.989 12 V CB 2.060 33.542 31.823 -0.568 0.000 1.040 12 V HN 0.638 nan 8.190 nan 0.000 0.434 13 D N 1.792 122.176 120.400 -0.025 0.000 2.347 13 D HA 0.301 4.941 4.640 0.000 0.000 0.235 13 D C 0.940 177.287 176.300 0.078 0.000 1.149 13 D CA -0.082 53.931 54.000 0.023 0.000 0.850 13 D CB 1.589 42.408 40.800 0.032 0.000 1.061 13 D HN 0.653 nan 8.370 nan 0.000 0.487 14 K N 2.475 122.915 120.400 0.066 0.000 2.044 14 K HA -0.197 4.123 4.320 0.000 0.000 0.210 14 K C 1.724 178.385 176.600 0.103 0.000 1.049 14 K CA 1.461 57.810 56.287 0.103 0.000 0.927 14 K CB -0.051 32.489 32.500 0.068 0.000 0.713 14 K HN 0.503 nan 8.250 nan 0.000 0.443 15 A N 1.106 123.967 122.820 0.068 0.000 2.076 15 A HA -0.179 4.141 4.320 0.000 0.000 0.220 15 A C 1.859 179.481 177.584 0.062 0.000 1.160 15 A CA 1.527 53.596 52.037 0.054 0.000 0.653 15 A CB -0.121 18.901 19.000 0.037 0.000 0.801 15 A HN 0.214 nan 8.150 nan 0.000 0.455 16 K N -2.574 117.880 120.400 0.090 0.000 2.438 16 K HA 0.244 4.564 4.320 0.000 0.000 0.206 16 K C -0.792 175.895 176.600 0.146 0.000 1.081 16 K CA -0.404 55.938 56.287 0.092 0.000 1.053 16 K CB 0.339 32.884 32.500 0.076 0.000 0.908 16 K HN 0.324 nan 8.250 nan 0.000 0.556 17 F N 1.240 121.194 119.950 0.007 0.000 2.450 17 F HA 0.455 4.982 4.527 0.001 0.000 0.332 17 F C -0.758 175.049 175.800 0.012 0.000 1.093 17 F CA -1.110 56.894 58.000 0.006 0.000 1.003 17 F CB 1.185 40.186 39.000 0.001 0.000 1.151 17 F HN -0.198 nan 8.300 nan 0.000 0.474 18 N N 6.792 124.957 118.700 -0.891 0.000 2.483 18 N HA 0.412 5.152 4.740 0.000 0.000 0.267 18 N C -2.390 172.562 175.510 -0.930 0.000 0.998 18 N CA -2.561 50.109 53.050 -0.633 0.000 0.918 18 N CB 2.099 40.417 38.487 -0.281 0.000 1.215 18 N HN 0.228 nan 8.380 nan 0.000 0.500 19 P HA -0.068 nan 4.420 nan 0.000 0.222 19 P C 0.803 177.910 177.300 -0.323 0.000 1.147 19 P CA 1.099 63.959 63.100 -0.401 0.000 0.790 19 P CB 0.165 31.739 31.700 -0.210 0.000 0.780 20 H N -0.646 118.315 119.070 -0.181 0.000 2.491 20 H HA -0.016 4.540 4.556 0.000 0.000 0.290 20 H C 1.669 176.933 175.328 -0.107 0.000 1.050 20 H CA 1.004 56.988 56.048 -0.107 0.000 1.309 20 H CB -0.097 29.611 29.762 -0.090 0.000 1.392 20 H HN 0.309 nan 8.280 nan 0.000 0.554 21 E N 0.899 121.050 120.200 -0.082 0.000 2.358 21 E HA -0.081 4.269 4.350 0.000 0.000 0.195 21 E C 2.272 178.849 176.600 -0.040 0.000 1.010 21 E CA 0.441 56.795 56.400 -0.078 0.000 0.856 21 E CB 0.264 29.874 29.700 -0.150 0.000 0.795 21 E HN 0.314 nan 8.360 nan 0.000 0.504 22 V N -0.672 119.223 119.914 -0.031 0.000 2.594 22 V HA -0.201 3.919 4.120 0.000 0.000 0.253 22 V C 2.114 178.225 176.094 0.029 0.000 1.069 22 V CA 1.408 63.722 62.300 0.025 0.000 1.082 22 V CB -0.623 31.234 31.823 0.057 0.000 0.680 22 V HN 0.291 nan 8.190 nan 0.000 0.469 23 L N 1.690 122.934 121.223 0.036 0.000 2.079 23 L HA -0.005 4.335 4.340 0.000 0.000 0.210 23 L C 2.506 179.396 176.870 0.033 0.000 1.081 23 L CA 2.051 56.920 54.840 0.048 0.000 0.752 23 L CB -0.997 41.095 42.059 0.054 0.000 0.896 23 L HN 0.422 nan 8.230 nan 0.000 0.433 24 G N 0.713 109.525 108.800 0.021 0.000 2.450 24 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 24 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 24 G C 1.347 176.257 174.900 0.017 0.000 1.130 24 G CA 1.105 46.214 45.100 0.015 0.000 0.760 24 G HN 0.705 nan 8.290 nan 0.000 0.557 25 I N -3.470 117.112 120.570 0.020 0.000 3.904 25 I HA 0.560 4.730 4.170 0.000 0.000 0.333 25 I C 1.308 177.437 176.117 0.021 0.000 1.361 25 I CA 0.272 61.584 61.300 0.019 0.000 1.116 25 I CB 0.243 38.253 38.000 0.017 0.000 1.028 25 I HN 0.154 nan 8.210 nan 0.000 0.398 26 G N 0.889 109.706 108.800 0.029 0.000 2.141 26 G HA2 -0.168 3.792 3.960 0.000 0.000 0.231 26 G HA3 -0.168 3.792 3.960 0.000 0.000 0.231 26 G C 0.379 175.309 174.900 0.049 0.000 0.984 26 G CA -0.254 44.870 45.100 0.040 0.000 0.660 26 G HN 0.844 nan 8.290 nan 0.000 0.525 27 G N -0.559 108.261 108.800 0.033 0.000 2.613 27 G HA2 0.821 4.781 3.960 0.000 0.000 0.303 27 G HA3 0.821 4.781 3.960 0.000 0.000 0.303 27 G C -0.410 174.521 174.900 0.052 0.000 1.312 27 G CA -0.089 44.999 45.100 -0.020 0.000 1.036 27 G HN 1.202 nan 8.290 nan 0.000 0.513 28 H N -1.754 117.327 119.070 0.017 0.000 3.037 28 H HA 0.407 4.963 4.556 0.000 0.000 0.355 28 H C -1.269 174.066 175.328 0.012 0.000 1.263 28 H CA -1.036 55.018 56.048 0.011 0.000 1.129 28 H CB 1.255 31.022 29.762 0.007 0.000 1.861 28 H HN 0.247 nan 8.280 nan 0.000 0.546 29 I N 2.509 123.160 120.570 0.135 0.000 2.474 29 I HA 0.013 4.183 4.170 0.000 0.000 0.287 29 I C 1.297 177.482 176.117 0.113 0.000 1.048 29 I CA -0.371 60.971 61.300 0.070 0.000 1.383 29 I CB 1.506 39.518 38.000 0.020 0.000 1.412 29 I HN 0.513 nan 8.210 nan 0.000 0.531 30 V N 6.481 126.442 119.914 0.078 0.000 2.627 30 V HA 0.054 4.174 4.120 0.000 0.000 0.239 30 V C -0.249 175.907 176.094 0.102 0.000 1.077 30 V CA 0.563 62.922 62.300 0.098 0.000 1.103 30 V CB -0.078 31.788 31.823 0.072 0.000 0.802 30 V HN 0.714 nan 8.190 nan 0.000 0.482 31 Y N 0.488 120.725 120.300 -0.105 0.000 2.442 31 Y HA 0.488 5.037 4.550 -0.001 0.000 0.330 31 Y C -0.925 174.840 175.900 -0.225 0.000 1.100 31 Y CA -0.978 57.002 58.100 -0.201 0.000 1.034 31 Y CB 1.518 39.777 38.460 -0.334 0.000 1.285 31 Y HN 0.157 nan 8.280 nan 0.000 0.440 32 Q N 6.167 125.570 119.800 -0.662 0.000 2.368 32 Q HA 0.333 4.673 4.340 0.000 0.000 0.256 32 Q C -1.212 174.467 176.000 -0.535 0.000 0.980 32 Q CA -0.748 54.814 55.803 -0.402 0.000 0.887 32 Q CB 1.548 30.144 28.738 -0.236 0.000 1.221 32 Q HN 0.559 nan 8.270 nan 0.000 0.458 33 F N 1.620 121.516 119.950 -0.091 0.000 2.563 33 F HA -0.005 4.523 4.527 0.001 0.000 0.363 33 F C 1.546 177.333 175.800 -0.021 0.000 1.123 33 F CA 0.506 58.544 58.000 0.062 0.000 1.307 33 F CB 0.655 39.732 39.000 0.128 0.000 1.115 33 F HN 0.422 nan 8.300 nan 0.000 0.592 34 K N 1.987 122.512 120.400 0.208 0.000 2.323 34 K HA 0.137 4.457 4.320 0.000 0.000 0.197 34 K C 1.326 177.996 176.600 0.117 0.000 1.043 34 K CA 0.728 57.079 56.287 0.107 0.000 0.997 34 K CB 0.178 32.728 32.500 0.083 0.000 0.807 34 K HN 0.601 nan 8.250 nan 0.000 0.497 35 L N 0.792 122.113 121.223 0.163 0.000 2.609 35 L HA 0.307 4.647 4.340 0.000 0.000 0.230 35 L C 0.589 177.484 176.870 0.042 0.000 1.087 35 L CA -0.112 54.783 54.840 0.092 0.000 0.874 35 L CB 0.353 42.467 42.059 0.091 0.000 1.114 35 L HN 0.089 nan 8.230 nan 0.000 0.488 36 I N -3.836 116.758 120.570 0.040 0.000 2.828 36 I HA 0.465 4.635 4.170 0.000 0.000 0.302 36 I C -2.684 173.431 176.117 -0.004 0.000 1.101 36 I CA -2.303 58.969 61.300 -0.046 0.000 1.031 36 I CB 2.186 40.070 38.000 -0.194 0.000 1.231 36 I HN -0.230 nan 8.210 nan 0.000 0.427 37 P HA 0.453 nan 4.420 nan 0.000 0.241 37 P C -0.818 176.452 177.300 -0.051 0.000 1.780 37 P CA 0.126 63.218 63.100 -0.015 0.000 1.111 37 P CB 0.410 32.095 31.700 -0.024 0.000 1.852 38 A N 2.106 124.939 122.820 0.022 0.000 2.606 38 A HA 0.723 5.043 4.320 0.000 0.000 0.293 38 A C -1.580 176.158 177.584 0.258 0.000 1.082 38 A CA -0.770 51.290 52.037 0.039 0.000 0.685 38 A CB 2.195 21.151 19.000 -0.073 0.000 1.284 38 A HN 0.283 nan 8.150 nan 0.000 0.408 39 V N 1.354 121.360 119.914 0.154 0.000 2.808 39 V HA 0.643 4.763 4.120 0.000 0.000 0.308 39 V C -1.222 174.954 176.094 0.135 0.000 1.099 39 V CA -0.504 61.887 62.300 0.152 0.000 0.920 39 V CB 2.030 33.893 31.823 0.067 0.000 1.014 39 V HN 1.011 nan 8.190 nan 0.000 0.425 40 V N 7.060 127.051 119.914 0.129 0.000 2.461 40 V HA 0.593 4.713 4.120 0.000 0.000 0.275 40 V C 0.142 176.252 176.094 0.028 0.000 1.047 40 V CA 0.125 62.475 62.300 0.082 0.000 0.955 40 V CB 1.198 33.061 31.823 0.067 0.000 0.988 40 V HN 1.010 nan 8.190 nan 0.000 0.471 41 V N 1.228 121.134 119.914 -0.014 0.000 2.914 41 V HA 0.737 4.857 4.120 0.000 0.000 0.314 41 V C -1.043 174.970 176.094 -0.135 0.000 1.084 41 V CA -0.843 61.418 62.300 -0.065 0.000 0.963 41 V CB 2.469 34.267 31.823 -0.040 0.000 1.025 41 V HN 0.656 nan 8.190 nan 0.000 0.432 42 D N 2.744 122.968 120.400 -0.293 0.000 2.233 42 D HA 0.678 5.318 4.640 0.000 0.000 0.240 42 D C -0.140 175.976 176.300 -0.307 0.000 1.074 42 D CA 0.111 53.916 54.000 -0.325 0.000 0.838 42 D CB 1.885 42.413 40.800 -0.454 0.000 1.124 42 D HN 0.997 nan 8.370 nan 0.000 0.475 43 V N -0.077 119.749 119.914 -0.147 0.000 3.078 43 V HA 0.699 4.819 4.120 0.000 0.000 0.311 43 V C -2.879 173.195 176.094 -0.033 0.000 1.138 43 V CA -2.713 59.538 62.300 -0.082 0.000 1.007 43 V CB 2.062 33.850 31.823 -0.059 0.000 1.045 43 V HN 0.175 nan 8.190 nan 0.000 0.432 44 P HA 0.269 nan 4.420 nan 0.000 0.268 44 P C 0.804 178.117 177.300 0.021 0.000 1.205 44 P CA 0.560 63.668 63.100 0.014 0.000 0.771 44 P CB 1.049 32.761 31.700 0.019 0.000 0.858 45 A N 4.159 127.001 122.820 0.036 0.000 1.948 45 A HA -0.241 4.079 4.320 0.000 0.000 0.220 45 A C 1.631 179.250 177.584 0.058 0.000 1.177 45 A CA 1.875 53.948 52.037 0.060 0.000 0.636 45 A CB -1.181 17.856 19.000 0.063 0.000 0.815 45 A HN 0.699 nan 8.150 nan 0.000 0.449 46 N N 0.281 119.005 118.700 0.041 0.000 2.515 46 N HA 0.086 4.826 4.740 0.000 0.000 0.185 46 N C 1.246 176.773 175.510 0.029 0.000 1.109 46 N CA 1.073 54.145 53.050 0.036 0.000 0.903 46 N CB -0.249 38.255 38.487 0.028 0.000 0.969 46 N HN 0.442 nan 8.380 nan 0.000 0.450 47 A N 0.507 123.340 122.820 0.022 0.000 2.275 47 A HA 0.249 4.569 4.320 0.000 0.000 0.212 47 A C 2.120 179.704 177.584 -0.000 0.000 1.201 47 A CA -0.173 51.870 52.037 0.011 0.000 0.843 47 A CB -0.150 18.854 19.000 0.007 0.000 0.873 47 A HN 0.090 nan 8.150 nan 0.000 0.492 48 V N 0.155 120.069 119.914 -0.001 0.000 2.332 48 V HA -0.222 3.898 4.120 0.000 0.000 0.248 48 V C 2.836 178.916 176.094 -0.025 0.000 1.055 48 V CA 2.038 64.315 62.300 -0.037 0.000 1.038 48 V CB -1.392 30.408 31.823 -0.038 0.000 0.651 48 V HN 0.564 nan 8.190 nan 0.000 0.450 49 G N 0.133 108.937 108.800 0.007 0.000 2.476 49 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 49 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 49 G C 1.656 176.559 174.900 0.006 0.000 1.164 49 G CA 1.129 46.236 45.100 0.011 0.000 0.768 49 G HN 0.512 nan 8.290 nan 0.000 0.560 50 K N -0.210 120.195 120.400 0.008 0.000 2.057 50 K HA 0.163 4.483 4.320 0.000 0.000 0.206 50 K C 2.456 179.064 176.600 0.013 0.000 1.050 50 K CA 0.505 56.799 56.287 0.011 0.000 0.935 50 K CB -0.372 32.136 32.500 0.013 0.000 0.715 50 K HN 0.224 nan 8.250 nan 0.000 0.439 51 L N 1.777 123.002 121.223 0.004 0.000 2.043 51 L HA -0.259 4.081 4.340 0.000 0.000 0.212 51 L C 2.191 179.064 176.870 0.005 0.000 1.075 51 L CA 1.644 56.490 54.840 0.009 0.000 0.752 51 L CB -0.209 41.837 42.059 -0.023 0.000 0.891 51 L HN 0.218 nan 8.230 nan 0.000 0.432 52 K N -0.317 120.073 120.400 -0.017 0.000 2.152 52 K HA -0.204 4.116 4.320 0.000 0.000 0.206 52 K C 1.735 178.336 176.600 0.002 0.000 1.048 52 K CA 1.299 57.574 56.287 -0.020 0.000 0.933 52 K CB 0.014 32.501 32.500 -0.022 0.000 0.721 52 K HN 0.371 nan 8.250 nan 0.000 0.447 53 K N -0.110 120.298 120.400 0.014 0.000 2.404 53 K HA 0.149 4.469 4.320 0.000 0.000 0.194 53 K C 0.562 177.184 176.600 0.037 0.000 1.023 53 K CA -0.101 56.199 56.287 0.021 0.000 1.094 53 K CB 0.275 32.786 32.500 0.018 0.000 0.841 53 K HN 0.130 nan 8.250 nan 0.000 0.523 54 M N 2.682 122.316 119.600 0.056 0.000 2.252 54 M HA 0.053 4.533 4.480 0.000 0.000 0.333 54 M C -2.103 174.262 176.300 0.108 0.000 1.111 54 M CA -1.394 53.959 55.300 0.088 0.000 1.140 54 M CB -0.075 32.612 32.600 0.145 0.000 1.538 54 M HN -0.188 nan 8.290 nan 0.000 0.448 55 P HA -0.026 nan 4.420 nan 0.000 0.262 55 P C 0.692 178.115 177.300 0.204 0.000 1.182 55 P CA 0.815 63.975 63.100 0.101 0.000 0.761 55 P CB 0.250 31.980 31.700 0.051 0.000 0.795 56 G N 1.703 110.599 108.800 0.160 0.000 2.212 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.266 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.266 56 G C 0.109 175.068 174.900 0.098 0.000 0.978 56 G CA 0.038 45.248 45.100 0.182 0.000 0.632 56 G HN 0.558 nan 8.290 nan 0.000 0.537 57 V N 1.111 121.078 119.914 0.089 0.000 2.439 57 V HA 0.298 4.418 4.120 0.000 0.000 0.271 57 V C 1.275 177.344 176.094 -0.042 0.000 1.040 57 V CA 0.990 63.268 62.300 -0.037 0.000 1.002 57 V CB 1.278 33.102 31.823 0.002 0.000 1.000 57 V HN 0.519 nan 8.190 nan 0.000 0.477 58 E N 3.260 123.412 120.200 -0.080 0.000 2.244 58 E HA 0.184 4.534 4.350 0.000 0.000 0.196 58 E C 0.572 177.136 176.600 -0.060 0.000 0.939 58 E CA 0.267 56.633 56.400 -0.057 0.000 0.884 58 E CB 0.700 30.365 29.700 -0.058 0.000 0.850 58 E HN 0.559 nan 8.360 nan 0.000 0.481 59 K N 0.467 120.816 120.400 -0.086 0.000 2.527 59 K HA 0.400 4.720 4.320 0.000 0.000 0.260 59 K C -1.853 174.680 176.600 -0.111 0.000 0.937 59 K CA -0.500 55.739 56.287 -0.080 0.000 0.826 59 K CB 2.553 35.013 32.500 -0.067 0.000 1.359 59 K HN -0.190 nan 8.250 nan 0.000 0.434 60 V N 2.923 122.764 119.914 -0.120 0.000 2.487 60 V HA 0.405 4.525 4.120 0.000 0.000 0.298 60 V C -0.980 174.982 176.094 -0.220 0.000 1.028 60 V CA -0.706 61.483 62.300 -0.184 0.000 0.860 60 V CB 1.623 33.314 31.823 -0.220 0.000 0.991 60 V HN 0.774 nan 8.190 nan 0.000 0.427 61 E N 3.470 123.537 120.200 -0.221 0.000 2.238 61 E HA 0.563 4.913 4.350 0.000 0.000 0.267 61 E C -1.290 175.140 176.600 -0.284 0.000 0.887 61 E CA -0.684 55.611 56.400 -0.174 0.000 0.769 61 E CB 2.473 32.154 29.700 -0.033 0.000 1.187 61 E HN 0.479 nan 8.360 nan 0.000 0.416 62 F N 1.012 120.848 119.950 -0.189 0.000 2.444 62 F HA 0.055 4.582 4.527 -0.000 0.000 0.331 62 F C 1.093 176.597 175.800 -0.492 0.000 1.167 62 F CA -0.046 57.777 58.000 -0.296 0.000 1.262 62 F CB 0.469 39.302 39.000 -0.278 0.000 1.196 62 F HN 0.322 nan 8.300 nan 0.000 0.583 63 D N 1.032 121.356 120.400 -0.127 0.000 2.325 63 D HA 0.157 4.797 4.640 0.000 0.000 0.251 63 D C -0.379 175.822 176.300 -0.165 0.000 1.196 63 D CA 0.038 53.963 54.000 -0.126 0.000 0.866 63 D CB 0.120 40.906 40.800 -0.024 0.000 1.101 63 D HN 0.445 nan 8.370 nan 0.000 0.476 64 H N 0.000 119.116 119.070 0.077 0.000 2.539 64 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 64 H CA 0.000 56.079 56.048 0.052 0.000 1.023 64 H CB 0.000 29.789 29.762 0.045 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496