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 2aw4_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKKDIHPKYE EITASCSCGN VMKIRSTVGH DLNLDVCSKC HPFFTGKQRD DATA SEQUENCE VATGGRVDRF NKRFNIPGSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.320 176.300 0.033 0.000 0.000 1 M CA 0.000 55.316 55.300 0.027 0.000 0.000 1 M CB 0.000 32.614 32.600 0.023 0.000 0.000 2 K N 1.525 121.952 120.400 0.044 0.000 2.467 2 K HA 0.227 4.547 4.320 -0.000 0.000 0.231 2 K C 0.370 177.010 176.600 0.068 0.000 1.065 2 K CA 0.972 57.288 56.287 0.049 0.000 1.004 2 K CB -0.101 32.426 32.500 0.046 0.000 1.309 2 K HN 0.262 nan 8.250 nan 0.000 0.462 3 K N 1.485 121.933 120.400 0.079 0.000 2.960 3 K HA -0.358 3.962 4.320 -0.000 0.000 0.259 3 K C 0.223 176.889 176.600 0.110 0.000 1.025 3 K CA 1.518 57.866 56.287 0.102 0.000 0.756 3 K CB -2.265 30.304 32.500 0.115 0.000 1.221 3 K HN 0.449 nan 8.250 nan 0.000 0.483 4 D N 0.787 121.240 120.400 0.088 0.000 3.691 4 D HA -0.325 4.315 4.640 -0.000 0.000 0.228 4 D C 1.378 177.746 176.300 0.114 0.000 1.236 4 D CA 3.314 57.367 54.000 0.089 0.000 0.888 4 D CB -0.153 40.698 40.800 0.084 0.000 0.969 4 D HN 0.465 nan 8.370 nan 0.000 0.560 5 I N -0.356 120.295 120.570 0.135 0.000 2.113 5 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 5 I C 1.611 177.854 176.117 0.209 0.000 1.057 5 I CA 1.705 63.101 61.300 0.160 0.000 1.314 5 I CB -0.893 37.199 38.000 0.153 0.000 1.022 5 I HN 0.310 nan 8.210 nan 0.000 0.408 6 H N -0.495 118.611 119.070 0.059 0.000 2.523 6 H HA 0.235 4.790 4.556 -0.000 0.000 0.345 6 H C -1.604 173.752 175.328 0.047 0.000 1.261 6 H CA -2.055 54.023 56.048 0.050 0.000 1.343 6 H CB 0.602 30.394 29.762 0.049 0.000 1.650 6 H HN -0.245 nan 8.280 nan 0.000 0.591 7 P HA -0.079 nan 4.420 nan 0.000 0.198 7 P C -0.475 176.862 177.300 0.062 0.000 1.043 7 P CA 2.182 65.280 63.100 -0.003 0.000 0.892 7 P CB 0.437 32.105 31.700 -0.054 0.000 0.701 8 K N -7.160 113.292 120.400 0.086 0.000 3.849 8 K HA 0.234 4.554 4.320 -0.000 0.000 0.545 8 K C -0.312 176.409 176.600 0.201 0.000 0.666 8 K CA -0.574 55.781 56.287 0.115 0.000 0.752 8 K CB -0.204 32.338 32.500 0.071 0.000 1.754 8 K HN 0.126 nan 8.250 nan 0.000 0.769 9 Y N -0.009 120.289 120.300 -0.003 0.000 2.112 9 Y HA 0.174 4.724 4.550 -0.000 0.000 0.068 9 Y C -0.906 174.988 175.900 -0.010 0.000 1.025 9 Y CA 1.072 59.167 58.100 -0.009 0.000 1.729 9 Y CB 0.116 38.567 38.460 -0.015 0.000 1.060 9 Y HN 0.706 nan 8.280 nan 0.000 0.178 10 E N 1.584 121.647 120.200 -0.228 0.000 2.604 10 E HA -0.244 4.106 4.350 -0.000 0.000 0.255 10 E C -0.636 175.662 176.600 -0.503 0.000 1.164 10 E CA 1.024 57.269 56.400 -0.258 0.000 0.737 10 E CB -1.309 28.321 29.700 -0.116 0.000 1.317 10 E HN 0.526 nan 8.360 nan 0.000 0.417 11 E N 0.034 119.517 120.200 -1.194 0.000 2.283 11 E HA 0.353 4.703 4.350 -0.000 0.000 0.271 11 E C 0.491 176.876 176.600 -0.358 0.000 1.031 11 E CA -0.657 55.292 56.400 -0.751 0.000 0.868 11 E CB 0.783 30.005 29.700 -0.796 0.000 1.094 11 E HN 0.091 nan 8.360 nan 0.000 0.401 12 I N -0.702 119.778 120.570 -0.150 0.000 2.970 12 I HA 0.516 4.686 4.170 -0.000 0.000 0.310 12 I C 0.461 176.595 176.117 0.028 0.000 1.010 12 I CA -0.259 61.020 61.300 -0.034 0.000 1.228 12 I CB 1.125 39.105 38.000 -0.034 0.000 1.433 12 I HN 0.448 nan 8.210 nan 0.000 0.573 13 T N 0.529 115.109 114.554 0.042 0.000 2.733 13 T HA 0.761 5.111 4.350 -0.000 0.000 0.312 13 T C -1.791 172.929 174.700 0.034 0.000 1.590 13 T CA -0.297 61.833 62.100 0.050 0.000 1.005 13 T CB 0.786 69.703 68.868 0.080 0.000 1.528 13 T HN 1.181 nan 8.240 nan 0.000 0.496 14 A N 1.538 124.374 122.820 0.027 0.000 2.304 14 A HA 0.710 5.030 4.320 -0.000 0.000 0.323 14 A C 0.363 177.959 177.584 0.020 0.000 1.195 14 A CA -0.229 51.820 52.037 0.020 0.000 0.826 14 A CB 1.020 20.029 19.000 0.015 0.000 1.184 14 A HN 1.312 nan 8.150 nan 0.000 0.496 15 S N 2.858 118.569 115.700 0.018 0.000 2.592 15 S HA 0.334 4.804 4.470 -0.000 0.000 0.305 15 S C 0.185 174.793 174.600 0.012 0.000 1.118 15 S CA -0.549 57.661 58.200 0.016 0.000 1.075 15 S CB -1.129 62.081 63.200 0.017 0.000 1.107 15 S HN 0.726 nan 8.310 nan 0.000 0.503 16 C N 2.978 122.285 119.300 0.011 0.000 2.705 16 C HA 0.496 4.956 4.460 -0.000 0.000 0.382 16 C C 1.758 176.753 174.990 0.008 0.000 1.322 16 C CA -0.145 58.878 59.018 0.009 0.000 2.290 16 C CB 0.779 28.524 27.740 0.008 0.000 2.650 16 C HN 1.023 nan 8.230 nan 0.000 0.695 17 S N -0.591 115.113 115.700 0.007 0.000 3.375 17 S HA 0.186 4.655 4.470 -0.000 0.000 0.178 17 S C 0.078 174.681 174.600 0.005 0.000 0.868 17 S CA 0.080 58.284 58.200 0.006 0.000 1.129 17 S CB -0.039 63.165 63.200 0.006 0.000 1.035 17 S HN 0.774 nan 8.310 nan 0.000 0.840 18 C N 1.693 120.996 119.300 0.005 0.000 2.185 18 C HA 0.728 5.188 4.460 -0.000 0.000 0.357 18 C C 1.262 176.254 174.990 0.004 0.000 1.053 18 C CA 0.185 59.206 59.018 0.004 0.000 1.552 18 C CB -1.003 26.739 27.740 0.004 0.000 1.679 18 C HN 1.069 nan 8.230 nan 0.000 0.453 19 G N 3.389 112.192 108.800 0.004 0.000 4.391 19 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.210 19 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.210 19 G C -0.155 174.748 174.900 0.005 0.000 1.547 19 G CA 0.376 45.478 45.100 0.004 0.000 1.103 19 G HN 0.694 nan 8.290 nan 0.000 0.637 20 N N -0.558 118.145 118.700 0.005 0.000 2.846 20 N HA 0.440 5.180 4.740 -0.000 0.000 0.248 20 N C -1.704 173.809 175.510 0.005 0.000 1.097 20 N CA 0.315 53.368 53.050 0.005 0.000 1.013 20 N CB 1.893 40.382 38.487 0.005 0.000 1.686 20 N HN 0.742 nan 8.380 nan 0.000 0.520 21 V N 3.482 123.400 119.914 0.006 0.000 2.531 21 V HA 0.472 4.592 4.120 -0.000 0.000 0.301 21 V C 0.718 176.816 176.094 0.007 0.000 1.034 21 V CA -0.594 61.710 62.300 0.006 0.000 0.865 21 V CB 1.724 33.552 31.823 0.007 0.000 0.995 21 V HN 0.754 nan 8.190 nan 0.000 0.424 22 M N 4.892 124.495 119.600 0.006 0.000 2.859 22 M HA 0.282 4.762 4.480 -0.000 0.000 0.297 22 M C 0.689 176.993 176.300 0.006 0.000 1.268 22 M CA -0.346 54.957 55.300 0.006 0.000 1.003 22 M CB -0.311 32.292 32.600 0.005 0.000 1.308 22 M HN 0.820 nan 8.290 nan 0.000 0.502 23 K N 0.346 120.750 120.400 0.008 0.000 2.627 23 K HA 0.564 4.884 4.320 -0.000 0.000 0.269 23 K C -0.373 176.232 176.600 0.010 0.000 1.029 23 K CA -0.803 55.489 56.287 0.008 0.000 1.026 23 K CB 1.234 33.739 32.500 0.009 0.000 1.350 23 K HN 0.364 nan 8.250 nan 0.000 0.506 24 I N -0.597 119.979 120.570 0.011 0.000 2.769 24 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 24 I C -1.493 174.635 176.117 0.018 0.000 1.128 24 I CA -1.048 60.260 61.300 0.013 0.000 1.031 24 I CB 2.302 40.306 38.000 0.007 0.000 1.235 24 I HN 0.836 nan 8.210 nan 0.000 0.423 25 R N 3.706 124.222 120.500 0.027 0.000 2.930 25 R HA 0.792 5.132 4.340 -0.000 0.000 0.257 25 R C -0.726 175.604 176.300 0.050 0.000 1.107 25 R CA 0.475 56.599 56.100 0.039 0.000 0.999 25 R CB 1.975 32.304 30.300 0.048 0.000 1.209 25 R HN 0.896 nan 8.270 nan 0.000 0.486 26 S N -1.623 114.119 115.700 0.070 0.000 5.911 26 S HA 0.097 4.567 4.470 -0.000 0.000 0.134 26 S C -0.787 173.887 174.600 0.124 0.000 1.400 26 S CA -0.203 58.043 58.200 0.076 0.000 1.004 26 S CB -0.256 62.954 63.200 0.018 0.000 1.903 26 S HN 0.496 nan 8.310 nan 0.000 0.620 27 T N 3.054 117.648 114.554 0.067 0.000 2.709 27 T HA 0.457 4.807 4.350 -0.000 0.000 0.269 27 T C 0.184 174.931 174.700 0.077 0.000 1.008 27 T CA 0.751 62.891 62.100 0.065 0.000 1.194 27 T CB -0.625 68.263 68.868 0.034 0.000 0.986 27 T HN 1.298 nan 8.240 nan 0.000 0.508 28 V N 0.820 120.792 119.914 0.096 0.000 3.103 28 V HA 1.048 5.168 4.120 -0.000 0.000 0.311 28 V C 0.537 176.583 176.094 -0.081 0.000 1.322 28 V CA -0.052 62.255 62.300 0.012 0.000 1.063 28 V CB 1.274 33.108 31.823 0.020 0.000 1.090 28 V HN 1.240 nan 8.190 nan 0.000 0.462 29 G N 0.684 109.313 108.800 -0.285 0.000 2.542 29 G HA2 0.106 4.066 3.960 -0.000 0.000 0.235 29 G HA3 0.106 4.066 3.960 -0.000 0.000 0.235 29 G C -0.368 174.092 174.900 -0.733 0.000 1.286 29 G CA 1.430 46.186 45.100 -0.574 0.000 0.904 29 G HN 2.576 nan 8.290 nan 0.000 0.577 30 H N -0.635 118.460 119.070 0.042 0.000 5.184 30 H HA 0.646 5.202 4.556 -0.000 0.000 0.208 30 H C -0.020 175.329 175.328 0.036 0.000 1.295 30 H CA 0.579 56.648 56.048 0.035 0.000 0.211 30 H CB -0.005 29.772 29.762 0.025 0.000 1.606 30 H HN 1.275 nan 8.280 nan 0.000 0.351 31 D N 0.123 120.670 120.400 0.246 0.000 2.871 31 D HA 0.419 5.059 4.640 -0.000 0.000 0.330 31 D C -1.129 175.211 176.300 0.068 0.000 1.364 31 D CA -0.098 53.978 54.000 0.128 0.000 0.759 31 D CB 1.689 42.548 40.800 0.098 0.000 1.325 31 D HN 0.857 nan 8.370 nan 0.000 0.452 32 L N -3.326 117.928 121.223 0.052 0.000 3.167 32 L HA 0.527 4.867 4.340 -0.000 0.000 0.292 32 L C -1.852 175.041 176.870 0.039 0.000 0.899 32 L CA -0.687 54.169 54.840 0.025 0.000 1.068 32 L CB -0.207 41.851 42.059 -0.002 0.000 1.653 32 L HN 1.038 nan 8.230 nan 0.000 0.373 33 N N -1.042 117.673 118.700 0.025 0.000 3.465 33 N HA 0.424 5.164 4.740 -0.000 0.000 0.332 33 N C -0.709 174.796 175.510 -0.007 0.000 1.492 33 N CA -0.250 52.826 53.050 0.044 0.000 0.867 33 N CB 1.275 39.870 38.487 0.179 0.000 1.899 33 N HN 0.890 nan 8.380 nan 0.000 0.502 34 L N 0.430 121.653 121.223 0.000 0.000 3.634 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.647 34 L C -1.471 175.333 176.870 -0.111 0.000 1.199 34 L CA 0.766 55.561 54.840 -0.075 0.000 1.027 34 L CB -1.678 40.323 42.059 -0.097 0.000 1.511 34 L HN 0.673 nan 8.230 nan 0.000 0.855 35 D N 0.745 121.056 120.400 -0.148 0.000 2.427 35 D HA 0.467 5.107 4.640 -0.000 0.000 0.226 35 D C -0.086 176.057 176.300 -0.261 0.000 1.076 35 D CA -0.342 53.515 54.000 -0.238 0.000 0.849 35 D CB 1.115 41.746 40.800 -0.281 0.000 1.052 35 D HN 0.107 nan 8.370 nan 0.000 0.515 36 V N 3.491 123.263 119.914 -0.237 0.000 2.434 36 V HA -0.042 4.078 4.120 -0.000 0.000 0.281 36 V C 0.686 176.674 176.094 -0.177 0.000 1.005 36 V CA -0.556 61.648 62.300 -0.159 0.000 1.089 36 V CB -0.792 30.975 31.823 -0.092 0.000 0.978 36 V HN 0.770 nan 8.190 nan 0.000 0.474 37 C N 3.860 123.104 119.300 -0.093 0.000 2.394 37 C HA 0.415 4.875 4.460 -0.000 0.000 0.362 37 C C 2.028 177.051 174.990 0.054 0.000 1.268 37 C CA -0.193 58.811 59.018 -0.024 0.000 1.828 37 C CB -0.081 27.656 27.740 -0.006 0.000 2.442 37 C HN 0.987 nan 8.230 nan 0.000 0.549 38 S N 2.864 118.625 115.700 0.101 0.000 2.413 38 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 38 S C 1.093 175.746 174.600 0.087 0.000 1.044 38 S CA 1.339 59.600 58.200 0.102 0.000 1.024 38 S CB -0.500 62.776 63.200 0.125 0.000 0.829 38 S HN 0.926 nan 8.310 nan 0.000 0.475 39 K N 0.575 121.032 120.400 0.095 0.000 3.063 39 K HA 0.149 4.469 4.320 -0.000 0.000 0.353 39 K C 2.291 178.952 176.600 0.101 0.000 1.008 39 K CA 0.393 56.736 56.287 0.093 0.000 1.228 39 K CB -0.712 31.850 32.500 0.104 0.000 1.165 39 K HN 0.461 nan 8.250 nan 0.000 0.495 40 C N 0.041 119.416 119.300 0.125 0.000 3.038 40 C HA -0.130 4.330 4.460 -0.000 0.000 0.289 40 C C 1.103 176.263 174.990 0.283 0.000 1.190 40 C CA 0.992 60.123 59.018 0.188 0.000 1.807 40 C CB -1.720 26.172 27.740 0.254 0.000 1.951 40 C HN 0.962 nan 8.230 nan 0.000 0.414 41 H N -2.517 116.563 119.070 0.017 0.000 3.057 41 H HA 0.428 4.984 4.556 -0.000 0.000 0.308 41 H C -3.198 172.126 175.328 -0.007 0.000 1.276 41 H CA -1.353 54.693 56.048 -0.004 0.000 1.325 41 H CB -0.489 29.270 29.762 -0.006 0.000 1.963 41 H HN 0.264 nan 8.280 nan 0.000 0.524 42 P HA -0.195 nan 4.420 nan 0.000 0.258 42 P C -0.885 176.302 177.300 -0.187 0.000 1.136 42 P CA 0.809 63.806 63.100 -0.172 0.000 0.761 42 P CB 0.277 31.895 31.700 -0.137 0.000 0.724 43 F N 5.418 125.251 119.950 -0.194 0.000 2.450 43 F HA 0.489 5.016 4.527 -0.000 0.000 0.332 43 F C -0.196 175.581 175.800 -0.039 0.000 1.093 43 F CA -1.685 56.252 58.000 -0.104 0.000 1.003 43 F CB 0.978 39.837 39.000 -0.234 0.000 1.151 43 F HN 0.209 nan 8.300 nan 0.000 0.474 44 F N 3.163 122.369 119.950 -1.240 0.000 2.368 44 F HA 0.477 5.004 4.527 -0.000 0.000 0.362 44 F C 0.006 175.598 175.800 -0.345 0.000 1.137 44 F CA -1.320 56.302 58.000 -0.631 0.000 1.161 44 F CB -1.073 37.610 39.000 -0.528 0.000 1.265 44 F HN 0.433 nan 8.300 nan 0.000 0.530 45 T N -0.044 114.402 114.554 -0.181 0.000 2.904 45 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 45 T C 0.655 175.323 174.700 -0.053 0.000 1.018 45 T CA -0.292 61.762 62.100 -0.077 0.000 1.075 45 T CB 1.588 70.455 68.868 -0.001 0.000 0.986 45 T HN 0.945 nan 8.240 nan 0.000 0.523 46 G N 2.230 111.015 108.800 -0.025 0.000 4.403 46 G HA2 0.354 4.314 3.960 -0.000 0.000 0.297 46 G HA3 0.354 4.314 3.960 -0.000 0.000 0.297 46 G C 0.310 175.241 174.900 0.051 0.000 1.325 46 G CA -0.992 44.121 45.100 0.021 0.000 1.378 46 G HN 0.863 nan 8.290 nan 0.000 0.595 47 K N -0.101 120.332 120.400 0.056 0.000 2.462 47 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 47 K C 0.075 176.739 176.600 0.106 0.000 1.062 47 K CA -0.429 55.906 56.287 0.080 0.000 0.923 47 K CB 0.617 33.163 32.500 0.077 0.000 1.210 47 K HN 0.334 nan 8.250 nan 0.000 0.502 48 Q N -1.154 118.725 119.800 0.132 0.000 2.885 48 Q HA 0.278 4.618 4.340 -0.000 0.000 0.353 48 Q C -1.095 175.022 176.000 0.195 0.000 0.784 48 Q CA -1.207 54.737 55.803 0.236 0.000 0.840 48 Q CB 0.945 29.846 28.738 0.273 0.000 1.306 48 Q HN 0.350 nan 8.270 nan 0.000 0.510 49 R N 0.993 121.688 120.500 0.325 0.000 2.738 49 R HA -0.017 4.323 4.340 -0.000 0.000 0.268 49 R C -0.345 176.006 176.300 0.084 0.000 1.062 49 R CA 1.394 57.611 56.100 0.195 0.000 1.158 49 R CB 0.243 30.720 30.300 0.295 0.000 1.046 49 R HN 0.850 nan 8.270 nan 0.000 0.493 50 D N 0.008 120.412 120.400 0.006 0.000 2.554 50 D HA -0.189 4.451 4.640 -0.000 0.000 0.178 50 D C 0.789 176.969 176.300 -0.199 0.000 1.054 50 D CA 1.763 55.701 54.000 -0.103 0.000 1.052 50 D CB -0.583 40.171 40.800 -0.076 0.000 1.112 50 D HN 0.337 nan 8.370 nan 0.000 0.448 51 V N -0.951 118.929 119.914 -0.056 0.000 2.788 51 V HA 0.362 4.482 4.120 -0.000 0.000 0.241 51 V C 2.571 178.678 176.094 0.022 0.000 1.083 51 V CA 1.196 63.486 62.300 -0.016 0.000 1.103 51 V CB -0.563 31.302 31.823 0.071 0.000 0.800 51 V HN 0.320 nan 8.190 nan 0.000 0.476 52 A N 0.284 123.128 122.820 0.039 0.000 1.873 52 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 52 A C 2.396 180.011 177.584 0.051 0.000 1.186 52 A CA 2.487 54.558 52.037 0.057 0.000 0.616 52 A CB -0.993 18.032 19.000 0.041 0.000 0.823 52 A HN 0.433 nan 8.150 nan 0.000 0.442 53 T N -0.882 113.680 114.554 0.013 0.000 2.962 53 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 53 T C 1.693 176.383 174.700 -0.017 0.000 1.088 53 T CA 1.810 63.909 62.100 -0.001 0.000 1.127 53 T CB -0.473 68.384 68.868 -0.019 0.000 0.883 53 T HN 0.457 nan 8.240 nan 0.000 0.493 54 G N 0.086 108.866 108.800 -0.033 0.000 2.403 54 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 54 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 54 G C 1.651 176.554 174.900 0.005 0.000 1.154 54 G CA 0.601 45.677 45.100 -0.041 0.000 0.784 54 G HN 0.552 nan 8.290 nan 0.000 0.538 55 G N 0.336 109.176 108.800 0.066 0.000 2.653 55 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 55 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 55 G C 1.766 176.621 174.900 -0.075 0.000 1.138 55 G CA 0.554 45.727 45.100 0.123 0.000 0.782 55 G HN 0.488 nan 8.290 nan 0.000 0.535 56 R N -0.046 120.414 120.500 -0.066 0.000 2.039 56 R HA 0.091 4.431 4.340 -0.000 0.000 0.218 56 R C 2.707 178.919 176.300 -0.146 0.000 1.220 56 R CA 1.053 57.070 56.100 -0.139 0.000 0.993 56 R CB -1.027 29.244 30.300 -0.049 0.000 0.881 56 R HN 0.272 nan 8.270 nan 0.000 0.450 57 V N 0.416 120.280 119.914 -0.083 0.000 2.380 57 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 57 V C 1.566 177.612 176.094 -0.080 0.000 1.063 57 V CA 1.807 64.066 62.300 -0.069 0.000 1.055 57 V CB -0.550 31.249 31.823 -0.040 0.000 0.657 57 V HN 0.202 nan 8.190 nan 0.000 0.455 58 D N -0.271 120.080 120.400 -0.082 0.000 1.825 58 D HA 0.051 4.691 4.640 -0.000 0.000 0.312 58 D C 1.739 177.961 176.300 -0.130 0.000 1.066 58 D CA 0.753 54.711 54.000 -0.070 0.000 0.826 58 D CB 0.477 41.262 40.800 -0.025 0.000 1.144 58 D HN 0.294 nan 8.370 nan 0.000 0.392 59 R N -1.591 118.828 120.500 -0.135 0.000 2.350 59 R HA 0.374 4.714 4.340 -0.000 0.000 0.116 59 R C 1.024 177.103 176.300 -0.369 0.000 1.612 59 R CA -0.214 55.774 56.100 -0.186 0.000 1.379 59 R CB 0.226 30.521 30.300 -0.008 0.000 1.174 59 R HN 0.502 nan 8.270 nan 0.000 0.442 60 F N -1.559 118.430 119.950 0.065 0.000 1.967 60 F HA -0.021 4.506 4.527 0.000 0.000 0.464 60 F C 1.393 177.264 175.800 0.118 0.000 0.893 60 F CA -0.207 57.835 58.000 0.070 0.000 0.711 60 F CB -0.131 38.898 39.000 0.049 0.000 1.322 60 F HN 0.037 nan 8.300 nan 0.000 0.452 61 N N 1.741 120.617 118.700 0.294 0.000 2.178 61 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 61 N C 1.304 176.932 175.510 0.196 0.000 1.048 61 N CA 1.222 54.416 53.050 0.239 0.000 0.855 61 N CB -0.243 38.340 38.487 0.159 0.000 1.028 61 N HN 0.272 nan 8.380 nan 0.000 0.441 62 K N 0.932 121.405 120.400 0.121 0.000 2.152 62 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 62 K C 1.661 178.329 176.600 0.113 0.000 1.048 62 K CA 0.695 57.031 56.287 0.081 0.000 0.933 62 K CB 0.051 32.579 32.500 0.047 0.000 0.721 62 K HN 0.050 nan 8.250 nan 0.000 0.447 63 R N -0.256 120.343 120.500 0.164 0.000 2.357 63 R HA -0.069 4.271 4.340 -0.000 0.000 0.202 63 R C 1.197 177.666 176.300 0.283 0.000 1.047 63 R CA 0.772 56.990 56.100 0.197 0.000 1.034 63 R CB -0.116 30.322 30.300 0.230 0.000 0.875 63 R HN 0.240 nan 8.270 nan 0.000 0.473 64 F N -0.680 119.318 119.950 0.079 0.000 2.834 64 F HA 0.220 4.747 4.527 -0.000 0.000 0.332 64 F C 1.268 177.089 175.800 0.035 0.000 1.056 64 F CA -0.648 57.386 58.000 0.058 0.000 1.178 64 F CB -0.206 38.833 39.000 0.065 0.000 1.037 64 F HN -0.098 nan 8.300 nan 0.000 0.580 65 N N 0.841 119.491 118.700 -0.082 0.000 2.626 65 N HA -0.058 4.682 4.740 -0.000 0.000 0.193 65 N C 1.278 176.677 175.510 -0.185 0.000 1.213 65 N CA 0.986 53.930 53.050 -0.176 0.000 0.914 65 N CB 0.106 38.561 38.487 -0.054 0.000 0.994 65 N HN 0.430 nan 8.380 nan 0.000 0.447 66 I N -0.919 119.553 120.570 -0.163 0.000 3.570 66 I HA 0.147 4.317 4.170 -0.000 0.000 0.270 66 I C -1.295 174.737 176.117 -0.142 0.000 1.162 66 I CA -0.293 60.941 61.300 -0.109 0.000 1.413 66 I CB -1.051 36.934 38.000 -0.026 0.000 1.437 66 I HN -0.176 nan 8.210 nan 0.000 0.457 67 P HA -0.084 nan 4.420 nan 0.000 0.234 67 P C 0.900 178.082 177.300 -0.198 0.000 1.162 67 P CA 1.265 64.337 63.100 -0.047 0.000 0.759 67 P CB -0.047 31.774 31.700 0.202 0.000 0.813 68 G N -1.503 107.038 108.800 -0.432 0.000 2.754 68 G HA2 0.042 4.002 3.960 -0.000 0.000 0.210 68 G HA3 0.042 4.002 3.960 -0.000 0.000 0.210 68 G C -0.236 174.525 174.900 -0.232 0.000 2.092 68 G CA -0.104 44.755 45.100 -0.401 0.000 0.766 68 G HN -0.081 nan 8.290 nan 0.000 0.745 69 S N 1.824 117.396 115.700 -0.213 0.000 3.361 69 S HA 0.201 4.671 4.470 -0.000 0.000 0.396 69 S C 0.066 174.606 174.600 -0.101 0.000 1.165 69 S CA 1.088 59.211 58.200 -0.130 0.000 1.192 69 S CB -0.656 62.476 63.200 -0.113 0.000 0.843 69 S HN 0.549 nan 8.310 nan 0.000 0.528 70 K N 0.000 120.354 120.400 -0.077 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 70 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543