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 3cwb_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.600 176.600 -0.000 0.000 0.000 9 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N -0.671 119.528 120.200 -0.001 0.000 2.879 10 E HA 0.202 4.552 4.350 0.000 0.000 0.206 10 E C -0.453 176.146 176.600 -0.002 0.000 0.969 10 E CA 0.494 56.893 56.400 -0.002 0.000 1.496 10 E CB 0.870 30.569 29.700 -0.002 0.000 1.454 10 E HN 0.440 nan 8.360 nan 0.000 0.750 11 E N 1.714 121.912 120.200 -0.003 0.000 2.046 11 E HA 0.311 4.661 4.350 0.000 0.000 0.279 11 E C -0.880 175.718 176.600 -0.004 0.000 0.989 11 E CA -0.080 56.318 56.400 -0.004 0.000 0.798 11 E CB 1.084 30.782 29.700 -0.004 0.000 1.086 11 E HN 0.024 nan 8.360 nan 0.000 0.399 12 E N 3.299 123.497 120.200 -0.004 0.000 2.241 12 E HA 0.222 4.572 4.350 0.000 0.000 0.263 12 E C -1.201 175.396 176.600 -0.005 0.000 0.882 12 E CA -1.115 55.283 56.400 -0.003 0.000 0.769 12 E CB 1.176 30.875 29.700 -0.002 0.000 1.185 12 E HN 0.286 nan 8.360 nan 0.000 0.415 13 L N 5.607 126.826 121.223 -0.006 0.000 2.385 13 L HA 0.230 4.570 4.340 0.000 0.000 0.281 13 L C -1.304 175.561 176.870 -0.008 0.000 1.106 13 L CA 0.154 54.989 54.840 -0.008 0.000 0.856 13 L CB 0.769 42.823 42.059 -0.009 0.000 1.186 13 L HN 0.297 nan 8.230 nan 0.000 0.453 14 V N 4.313 124.221 119.914 -0.010 0.000 2.588 14 V HA 0.270 4.390 4.120 0.000 0.000 0.304 14 V C -0.471 175.614 176.094 -0.015 0.000 1.042 14 V CA -0.983 61.312 62.300 -0.009 0.000 0.877 14 V CB 1.818 33.638 31.823 -0.005 0.000 0.996 14 V HN 0.630 nan 8.190 nan 0.000 0.425 15 D N 7.769 128.160 120.400 -0.015 0.000 2.348 15 D HA 0.148 4.788 4.640 0.000 0.000 0.259 15 D C -0.949 175.336 176.300 -0.026 0.000 1.296 15 D CA -1.892 52.094 54.000 -0.024 0.000 0.931 15 D CB 1.475 42.263 40.800 -0.019 0.000 1.067 15 D HN 0.256 nan 8.370 nan 0.000 0.503 16 P HA -0.265 nan 4.420 nan 0.000 0.219 16 P C 1.578 178.859 177.300 -0.031 0.000 1.147 16 P CA 0.579 63.657 63.100 -0.038 0.000 0.821 16 P CB 0.308 31.974 31.700 -0.057 0.000 0.771 17 L N 0.884 122.087 121.223 -0.033 0.000 1.961 17 L HA -0.137 4.203 4.340 0.000 0.000 0.210 17 L C 2.498 179.372 176.870 0.006 0.000 1.072 17 L CA 3.144 57.973 54.840 -0.018 0.000 0.749 17 L CB -1.966 40.081 42.059 -0.021 0.000 0.889 17 L HN 0.060 nan 8.230 nan 0.000 0.432 18 T N -4.988 109.572 114.554 0.010 0.000 2.897 18 T HA -0.172 4.178 4.350 0.000 0.000 0.271 18 T C 1.778 176.496 174.700 0.031 0.000 1.084 18 T CA 1.700 63.815 62.100 0.024 0.000 1.123 18 T CB -1.004 67.876 68.868 0.020 0.000 0.865 18 T HN 0.396 nan 8.240 nan 0.000 0.496 19 T N 1.420 115.986 114.554 0.021 0.000 2.851 19 T HA 0.257 4.607 4.350 0.000 0.000 0.262 19 T C 1.731 176.459 174.700 0.047 0.000 1.043 19 T CA 0.810 62.926 62.100 0.027 0.000 1.140 19 T CB -0.289 68.582 68.868 0.006 0.000 0.872 19 T HN 0.472 nan 8.240 nan 0.000 0.446 20 I N 0.193 120.783 120.570 0.034 0.000 2.876 20 I HA 0.064 4.234 4.170 0.000 0.000 0.264 20 I C 2.509 178.682 176.117 0.093 0.000 1.204 20 I CA 0.550 61.882 61.300 0.053 0.000 1.485 20 I CB -0.226 37.779 38.000 0.008 0.000 1.103 20 I HN 0.038 nan 8.210 nan 0.000 0.446 21 R N 0.901 121.443 120.500 0.070 0.000 2.148 21 R HA -0.111 4.229 4.340 0.000 0.000 0.227 21 R C 1.909 178.267 176.300 0.098 0.000 1.103 21 R CA 1.045 57.190 56.100 0.075 0.000 0.983 21 R CB -0.071 30.269 30.300 0.067 0.000 0.874 21 R HN 0.475 nan 8.270 nan 0.000 0.451 22 E N -0.447 119.812 120.200 0.098 0.000 2.004 22 E HA -0.220 4.130 4.350 0.000 0.000 0.192 22 E C 1.796 178.462 176.600 0.112 0.000 0.987 22 E CA 1.246 57.704 56.400 0.097 0.000 0.822 22 E CB -0.268 29.483 29.700 0.084 0.000 0.779 22 E HN 0.364 nan 8.360 nan 0.000 0.458 23 H N 0.410 119.497 119.070 0.029 0.000 2.304 23 H HA -0.252 4.304 4.556 -0.000 0.000 0.287 23 H C 2.096 177.440 175.328 0.026 0.000 1.112 23 H CA 2.466 58.528 56.048 0.024 0.000 1.200 23 H CB -0.444 29.328 29.762 0.016 0.000 1.349 23 H HN 0.203 nan 8.280 nan 0.000 0.477 24 c N 0.826 119.503 118.600 0.128 0.000 2.429 24 c HA -0.102 4.468 4.570 0.000 0.000 0.277 24 c C 2.342 176.436 174.090 0.006 0.000 1.262 24 c CA 1.236 57.594 56.329 0.047 0.000 1.733 24 c CB -0.838 41.710 42.510 0.063 0.000 2.010 24 c HN 0.699 nan 8.230 nan 0.000 0.483 25 E N 0.259 120.495 120.200 0.059 0.000 2.492 25 E HA -0.201 4.149 4.350 0.000 0.000 0.204 25 E C 1.913 178.552 176.600 0.065 0.000 1.073 25 E CA 0.604 57.077 56.400 0.122 0.000 0.887 25 E CB -0.057 29.751 29.700 0.179 0.000 0.813 25 E HN 0.663 nan 8.360 nan 0.000 0.562 26 Q N -0.486 119.301 119.800 -0.021 0.000 2.373 26 Q HA 0.053 4.393 4.340 0.000 0.000 0.210 26 Q C 0.720 176.689 176.000 -0.052 0.000 0.913 26 Q CA 0.405 56.176 55.803 -0.053 0.000 0.911 26 Q CB 0.152 28.813 28.738 -0.129 0.000 1.040 26 Q HN 0.120 nan 8.270 nan 0.000 0.521 27 T N 2.078 116.594 114.554 -0.062 0.000 2.946 27 T HA -0.097 4.253 4.350 0.000 0.000 0.312 27 T C 1.377 176.075 174.700 -0.003 0.000 1.066 27 T CA 0.378 62.455 62.100 -0.038 0.000 1.138 27 T CB 0.790 69.641 68.868 -0.028 0.000 1.014 27 T HN 0.292 nan 8.240 nan 0.000 0.544 28 E N 2.912 123.111 120.200 -0.001 0.000 2.033 28 E HA -0.237 4.113 4.350 0.000 0.000 0.199 28 E C 1.983 178.599 176.600 0.028 0.000 1.011 28 E CA 1.692 58.100 56.400 0.013 0.000 0.815 28 E CB -0.021 29.684 29.700 0.009 0.000 0.755 28 E HN 0.564 nan 8.360 nan 0.000 0.451 29 K N -0.125 120.289 120.400 0.023 0.000 2.071 29 K HA -0.286 4.034 4.320 0.000 0.000 0.217 29 K C 2.357 178.994 176.600 0.061 0.000 1.054 29 K CA 2.013 58.319 56.287 0.031 0.000 0.937 29 K CB -0.563 31.949 32.500 0.019 0.000 0.719 29 K HN 0.373 nan 8.250 nan 0.000 0.454 30 C N 0.168 119.509 119.300 0.068 0.000 2.413 30 C HA -0.114 4.346 4.460 0.000 0.000 0.278 30 C C 2.783 177.911 174.990 0.230 0.000 1.224 30 C CA 0.621 59.731 59.018 0.154 0.000 1.732 30 C CB -0.914 26.904 27.740 0.130 0.000 2.050 30 C HN 0.287 nan 8.230 nan 0.000 0.463 31 V N 1.363 121.358 119.914 0.135 0.000 2.287 31 V HA -0.280 3.840 4.120 0.000 0.000 0.248 31 V C 2.524 178.664 176.094 0.076 0.000 1.053 31 V CA 1.983 64.339 62.300 0.093 0.000 1.027 31 V CB -0.787 31.064 31.823 0.047 0.000 0.646 31 V HN 0.544 nan 8.190 nan 0.000 0.447 32 K N 0.056 120.496 120.400 0.066 0.000 2.059 32 K HA -0.244 4.076 4.320 0.000 0.000 0.212 32 K C 2.249 178.888 176.600 0.065 0.000 1.050 32 K CA 1.836 58.153 56.287 0.050 0.000 0.927 32 K CB -0.411 32.112 32.500 0.039 0.000 0.714 32 K HN 0.524 nan 8.250 nan 0.000 0.447 33 A N 1.147 124.036 122.820 0.115 0.000 1.930 33 A HA -0.121 4.199 4.320 0.000 0.000 0.215 33 A C 2.001 179.666 177.584 0.133 0.000 1.176 33 A CA 1.203 53.328 52.037 0.147 0.000 0.632 33 A CB -0.311 18.821 19.000 0.220 0.000 0.819 33 A HN 0.190 nan 8.150 nan 0.000 0.445 34 R N 0.789 121.378 120.500 0.148 0.000 2.091 34 R HA -0.172 4.168 4.340 0.000 0.000 0.238 34 R C 1.915 178.159 176.300 -0.093 0.000 1.136 34 R CA 2.331 58.371 56.100 -0.099 0.000 0.959 34 R CB -0.663 29.592 30.300 -0.076 0.000 0.856 34 R HN 0.651 nan 8.270 nan 0.000 0.437 35 E N 0.047 120.231 120.200 -0.026 0.000 2.047 35 E HA -0.164 4.186 4.350 0.000 0.000 0.191 35 E C 1.978 178.562 176.600 -0.027 0.000 0.987 35 E CA 0.909 57.292 56.400 -0.029 0.000 0.799 35 E CB -0.043 29.652 29.700 -0.009 0.000 0.752 35 E HN 0.343 nan 8.360 nan 0.000 0.449 36 R N 0.115 120.611 120.500 -0.007 0.000 2.200 36 R HA -0.163 4.177 4.340 0.000 0.000 0.234 36 R C 2.354 178.643 176.300 -0.019 0.000 1.127 36 R CA 0.805 56.902 56.100 -0.005 0.000 0.989 36 R CB -0.151 30.157 30.300 0.014 0.000 0.869 36 R HN 0.234 nan 8.270 nan 0.000 0.459 37 L N 0.846 122.046 121.223 -0.039 0.000 2.121 37 L HA -0.039 4.301 4.340 0.000 0.000 0.200 37 L C 1.858 178.684 176.870 -0.073 0.000 1.077 37 L CA 1.599 56.401 54.840 -0.063 0.000 0.766 37 L CB -0.376 41.618 42.059 -0.109 0.000 0.931 37 L HN -0.034 nan 8.230 nan 0.000 0.452 38 E N 0.404 120.550 120.200 -0.090 0.000 2.136 38 E HA -0.310 4.040 4.350 0.000 0.000 0.208 38 E C 2.212 178.780 176.600 -0.054 0.000 1.035 38 E CA 2.295 58.649 56.400 -0.078 0.000 0.838 38 E CB -0.746 28.912 29.700 -0.071 0.000 0.748 38 E HN 0.567 nan 8.360 nan 0.000 0.459 39 L N 0.194 121.391 121.223 -0.043 0.000 2.027 39 L HA -0.153 4.187 4.340 0.000 0.000 0.206 39 L C 2.980 179.831 176.870 -0.032 0.000 1.074 39 L CA 1.008 55.829 54.840 -0.032 0.000 0.745 39 L CB -0.664 41.380 42.059 -0.024 0.000 0.898 39 L HN 0.280 nan 8.230 nan 0.000 0.433 40 c N 0.696 119.275 118.600 -0.035 0.000 2.413 40 c HA -0.247 4.323 4.570 0.000 0.000 0.278 40 c C 2.550 176.616 174.090 -0.039 0.000 1.224 40 c CA 1.545 57.853 56.329 -0.035 0.000 1.732 40 c CB -0.651 41.836 42.510 -0.038 0.000 2.050 40 c HN 0.673 nan 8.230 nan 0.000 0.463 41 D N 0.138 120.510 120.400 -0.047 0.000 2.157 41 D HA -0.184 4.456 4.640 0.000 0.000 0.191 41 D C 2.155 178.433 176.300 -0.037 0.000 1.004 41 D CA 2.468 56.440 54.000 -0.047 0.000 0.854 41 D CB -0.166 40.600 40.800 -0.056 0.000 0.936 41 D HN 0.616 nan 8.370 nan 0.000 0.446 42 A N 0.708 123.507 122.820 -0.035 0.000 1.834 42 A HA -0.249 4.071 4.320 0.000 0.000 0.216 42 A C 2.190 179.760 177.584 -0.023 0.000 1.203 42 A CA 2.665 54.686 52.037 -0.027 0.000 0.621 42 A CB -1.003 17.982 19.000 -0.026 0.000 0.841 42 A HN 0.476 nan 8.150 nan 0.000 0.446 43 R N -0.436 120.050 120.500 -0.023 0.000 2.117 43 R HA -0.129 4.211 4.340 0.000 0.000 0.243 43 R C 1.654 177.941 176.300 -0.021 0.000 1.143 43 R CA 2.054 58.142 56.100 -0.020 0.000 0.968 43 R CB -1.106 29.182 30.300 -0.020 0.000 0.863 43 R HN 0.285 nan 8.270 nan 0.000 0.444 44 V N 1.145 121.043 119.914 -0.026 0.000 2.323 44 V HA -0.159 3.961 4.120 0.000 0.000 0.244 44 V C 2.336 178.417 176.094 -0.022 0.000 1.041 44 V CA 1.993 64.276 62.300 -0.028 0.000 1.025 44 V CB -0.391 31.411 31.823 -0.034 0.000 0.656 44 V HN 0.397 nan 8.190 nan 0.000 0.451 45 S N 1.153 116.839 115.700 -0.022 0.000 2.399 45 S HA -0.132 4.338 4.470 0.000 0.000 0.231 45 S C 1.696 176.290 174.600 -0.011 0.000 1.022 45 S CA 1.518 59.707 58.200 -0.017 0.000 0.983 45 S CB -0.334 62.855 63.200 -0.020 0.000 0.803 45 S HN 0.760 nan 8.310 nan 0.000 0.480 46 S N 1.151 116.844 115.700 -0.011 0.000 2.582 46 S HA 0.395 4.865 4.470 0.000 0.000 0.249 46 S C 0.028 174.627 174.600 -0.002 0.000 1.072 46 S CA -0.664 57.532 58.200 -0.006 0.000 1.115 46 S CB -0.081 63.114 63.200 -0.008 0.000 0.790 46 S HN 0.213 nan 8.310 nan 0.000 0.459 47 R N 0.079 120.579 120.500 0.000 0.000 2.514 47 R HA 0.399 4.739 4.340 0.000 0.000 0.296 47 R C 0.045 176.358 176.300 0.021 0.000 1.012 47 R CA -0.294 55.811 56.100 0.008 0.000 0.897 47 R CB 1.706 32.004 30.300 -0.005 0.000 1.184 47 R HN 0.222 nan 8.270 nan 0.000 0.440 48 S N 0.521 116.246 115.700 0.041 0.000 2.414 48 S HA -0.103 4.367 4.470 0.000 0.000 0.227 48 S C 0.423 175.095 174.600 0.119 0.000 1.022 48 S CA 1.039 59.275 58.200 0.059 0.000 0.958 48 S CB -0.133 63.097 63.200 0.049 0.000 0.797 48 S HN 0.544 nan 8.310 nan 0.000 0.493 49 H N 0.699 119.765 119.070 -0.007 0.000 2.607 49 H HA 0.543 5.099 4.556 0.000 0.000 0.248 49 H C -0.708 174.616 175.328 -0.007 0.000 1.355 49 H CA -0.231 55.813 56.048 -0.006 0.000 1.524 49 H CB 0.350 30.109 29.762 -0.005 0.000 1.563 49 H HN 0.001 nan 8.280 nan 0.000 0.509 50 T N 1.452 115.894 114.554 -0.186 0.000 2.906 50 T HA 0.249 4.599 4.350 0.000 0.000 0.295 50 T C 0.270 174.865 174.700 -0.175 0.000 1.075 50 T CA -0.547 61.434 62.100 -0.198 0.000 1.005 50 T CB 1.386 70.199 68.868 -0.092 0.000 1.136 50 T HN 0.547 nan 8.240 nan 0.000 0.498 51 E N 1.178 121.286 120.200 -0.153 0.000 2.498 51 E HA 0.143 4.493 4.350 0.000 0.000 0.203 51 E C 0.492 177.051 176.600 -0.068 0.000 1.013 51 E CA -0.070 56.268 56.400 -0.103 0.000 0.927 51 E CB 0.585 30.226 29.700 -0.098 0.000 1.012 51 E HN 0.699 nan 8.360 nan 0.000 0.482 52 E N 1.174 121.334 120.200 -0.066 0.000 2.455 52 E HA -0.020 4.330 4.350 0.000 0.000 0.259 52 E C -0.358 176.212 176.600 -0.049 0.000 1.245 52 E CA 0.617 56.986 56.400 -0.051 0.000 1.013 52 E CB 0.515 30.187 29.700 -0.048 0.000 0.978 52 E HN -0.113 nan 8.360 nan 0.000 0.479 53 Q N -0.065 119.704 119.800 -0.051 0.000 2.438 53 Q HA 0.268 4.608 4.340 0.000 0.000 0.272 53 Q C -1.381 174.574 176.000 -0.074 0.000 0.994 53 Q CA -0.738 55.029 55.803 -0.061 0.000 0.887 53 Q CB 1.699 30.400 28.738 -0.062 0.000 1.432 53 Q HN 0.588 nan 8.270 nan 0.000 0.392 54 c N 1.875 120.422 118.600 -0.088 0.000 2.404 54 c HA 0.119 4.689 4.570 0.000 0.000 0.325 54 c C 1.775 175.772 174.090 -0.155 0.000 1.363 54 c CA -0.060 56.212 56.329 -0.095 0.000 1.775 54 c CB -1.415 41.049 42.510 -0.077 0.000 2.254 54 c HN 0.846 nan 8.230 nan 0.000 0.568 55 T N 0.844 115.267 114.554 -0.218 0.000 2.588 55 T HA -0.225 4.125 4.350 0.000 0.000 0.261 55 T C 1.773 176.187 174.700 -0.477 0.000 1.069 55 T CA 1.707 63.535 62.100 -0.453 0.000 1.172 55 T CB -0.192 68.403 68.868 -0.455 0.000 0.863 55 T HN 0.726 nan 8.240 nan 0.000 0.408 56 E N 1.029 121.093 120.200 -0.228 0.000 2.110 56 E HA -0.344 4.006 4.350 0.000 0.000 0.225 56 E C 2.110 178.719 176.600 0.015 0.000 1.063 56 E CA 2.137 58.522 56.400 -0.025 0.000 0.906 56 E CB -0.182 29.528 29.700 0.016 0.000 0.795 56 E HN 0.466 nan 8.360 nan 0.000 0.479 57 E N 0.327 120.522 120.200 -0.008 0.000 2.136 57 E HA -0.242 4.108 4.350 0.000 0.000 0.202 57 E C 1.936 178.582 176.600 0.076 0.000 1.019 57 E CA 1.512 57.929 56.400 0.028 0.000 0.819 57 E CB -0.408 29.287 29.700 -0.008 0.000 0.739 57 E HN 0.320 nan 8.360 nan 0.000 0.458 58 L N -0.192 121.034 121.223 0.004 0.000 2.017 58 L HA -0.129 4.211 4.340 0.000 0.000 0.208 58 L C 1.856 178.891 176.870 0.274 0.000 1.073 58 L CA 1.720 56.607 54.840 0.080 0.000 0.745 58 L CB -0.637 41.378 42.059 -0.074 0.000 0.894 58 L HN 0.019 nan 8.230 nan 0.000 0.432 59 F N 0.845 120.875 119.950 0.134 0.000 2.046 59 F HA -0.228 4.299 4.527 0.000 0.000 0.297 59 F C 2.430 178.321 175.800 0.151 0.000 1.123 59 F CA 1.590 59.666 58.000 0.128 0.000 1.199 59 F CB -1.507 37.550 39.000 0.096 0.000 0.972 59 F HN 0.200 nan 8.300 nan 0.000 0.474 60 D N -0.535 120.069 120.400 0.340 0.000 2.191 60 D HA -0.257 4.383 4.640 0.000 0.000 0.195 60 D C 2.040 178.460 176.300 0.201 0.000 1.003 60 D CA 1.385 55.499 54.000 0.191 0.000 0.867 60 D CB -0.750 40.130 40.800 0.133 0.000 0.926 60 D HN 0.272 nan 8.370 nan 0.000 0.450 61 F N 0.719 120.747 119.950 0.130 0.000 2.053 61 F HA -0.024 4.503 4.527 0.000 0.000 0.292 61 F C 2.113 177.999 175.800 0.142 0.000 1.125 61 F CA 0.956 59.020 58.000 0.107 0.000 1.193 61 F CB -0.640 38.405 39.000 0.075 0.000 0.996 61 F HN -0.129 nan 8.300 nan 0.000 0.470 62 L N 0.114 121.340 121.223 0.004 0.000 2.089 62 L HA -0.317 4.023 4.340 0.000 0.000 0.213 62 L C 2.739 179.561 176.870 -0.079 0.000 1.079 62 L CA 1.759 56.544 54.840 -0.092 0.000 0.758 62 L CB -1.149 41.028 42.059 0.196 0.000 0.891 62 L HN 0.367 nan 8.230 nan 0.000 0.433 63 H N 0.318 119.352 119.070 -0.059 0.000 2.253 63 H HA -0.188 4.368 4.556 0.000 0.000 0.296 63 H C 2.138 177.424 175.328 -0.071 0.000 1.074 63 H CA 2.019 58.035 56.048 -0.054 0.000 1.263 63 H CB -0.071 29.678 29.762 -0.022 0.000 1.363 63 H HN 0.315 nan 8.280 nan 0.000 0.489 64 A N 1.647 124.560 122.820 0.154 0.000 1.883 64 A HA -0.188 4.132 4.320 0.000 0.000 0.217 64 A C 2.693 180.246 177.584 -0.052 0.000 1.186 64 A CA 1.746 53.826 52.037 0.072 0.000 0.624 64 A CB -0.750 18.238 19.000 -0.020 0.000 0.822 64 A HN 0.509 nan 8.150 nan 0.000 0.444 65 R N -0.312 120.006 120.500 -0.302 0.000 2.147 65 R HA -0.206 4.134 4.340 0.000 0.000 0.225 65 R C 1.789 178.008 176.300 -0.136 0.000 1.120 65 R CA 2.158 58.063 56.100 -0.325 0.000 0.891 65 R CB -0.696 29.209 30.300 -0.659 0.000 0.822 65 R HN 0.497 nan 8.270 nan 0.000 0.433 66 D N -0.576 119.755 120.400 -0.116 0.000 2.149 66 D HA -0.238 4.402 4.640 0.000 0.000 0.194 66 D C 1.856 178.160 176.300 0.006 0.000 1.001 66 D CA 1.783 55.759 54.000 -0.039 0.000 0.849 66 D CB -0.594 40.183 40.800 -0.039 0.000 0.939 66 D HN 0.452 nan 8.370 nan 0.000 0.449 67 H N 0.813 119.831 119.070 -0.087 0.000 2.321 67 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 67 H C 2.307 177.582 175.328 -0.088 0.000 1.102 67 H CA 1.987 57.981 56.048 -0.090 0.000 1.266 67 H CB -0.934 28.803 29.762 -0.041 0.000 1.363 67 H HN 0.239 nan 8.280 nan 0.000 0.492 68 c N -0.324 118.127 118.600 -0.248 0.000 2.413 68 c HA -0.131 4.439 4.570 0.000 0.000 0.277 68 c C 2.974 177.012 174.090 -0.087 0.000 1.228 68 c CA 1.304 57.479 56.329 -0.256 0.000 1.731 68 c CB -1.327 41.110 42.510 -0.122 0.000 2.042 68 c HN 0.512 nan 8.230 nan 0.000 0.468 69 V N 2.079 121.978 119.914 -0.024 0.000 2.370 69 V HA -0.242 3.878 4.120 0.000 0.000 0.252 69 V C 2.928 179.065 176.094 0.072 0.000 1.068 69 V CA 2.383 64.701 62.300 0.030 0.000 1.061 69 V CB -1.579 30.262 31.823 0.030 0.000 0.656 69 V HN 0.734 nan 8.190 nan 0.000 0.455 70 A N -1.498 121.365 122.820 0.071 0.000 1.972 70 A HA -0.261 4.059 4.320 0.000 0.000 0.219 70 A C 2.094 179.802 177.584 0.207 0.000 1.169 70 A CA 1.871 53.993 52.037 0.141 0.000 0.635 70 A CB -0.868 18.205 19.000 0.122 0.000 0.810 70 A HN 0.734 nan 8.150 nan 0.000 0.446 71 H N -1.402 117.664 119.070 -0.008 0.000 2.529 71 H HA 0.046 4.602 4.556 -0.000 0.000 0.277 71 H C 1.613 176.950 175.328 0.014 0.000 0.999 71 H CA 1.141 57.181 56.048 -0.013 0.000 1.256 71 H CB 0.305 30.026 29.762 -0.069 0.000 1.402 71 H HN 0.519 nan 8.280 nan 0.000 0.566 72 K N -0.495 119.983 120.400 0.130 0.000 2.362 72 K HA 0.000 4.320 4.320 0.000 0.000 0.203 72 K C 1.639 178.284 176.600 0.074 0.000 1.198 72 K CA -0.082 56.242 56.287 0.062 0.000 0.908 72 K CB 0.032 32.538 32.500 0.010 0.000 1.236 72 K HN -0.097 nan 8.250 nan 0.000 0.487 73 L N 1.791 123.064 121.223 0.084 0.000 2.077 73 L HA -0.246 4.094 4.340 0.000 0.000 0.231 73 L C 1.716 178.591 176.870 0.008 0.000 1.100 73 L CA 1.978 56.842 54.840 0.041 0.000 0.819 73 L CB -0.915 41.181 42.059 0.062 0.000 0.913 73 L HN 0.160 nan 8.230 nan 0.000 0.446 74 F N -0.087 119.860 119.950 -0.004 0.000 2.408 74 F HA -0.177 4.350 4.527 0.000 0.000 0.300 74 F C 2.359 178.150 175.800 -0.016 0.000 1.090 74 F CA 1.199 59.194 58.000 -0.008 0.000 1.427 74 F CB -0.452 38.545 39.000 -0.004 0.000 1.070 74 F HN 0.344 nan 8.300 nan 0.000 0.549 75 N N 0.313 119.079 118.700 0.110 0.000 2.142 75 N HA -0.130 4.610 4.740 0.000 0.000 0.186 75 N C 1.643 177.157 175.510 0.008 0.000 1.023 75 N CA 1.132 54.212 53.050 0.049 0.000 0.852 75 N CB -0.154 38.343 38.487 0.017 0.000 0.998 75 N HN 0.349 nan 8.380 nan 0.000 0.424 76 K N 0.306 120.694 120.400 -0.020 0.000 2.305 76 K HA 0.123 4.443 4.320 0.000 0.000 0.199 76 K C 0.782 177.341 176.600 -0.069 0.000 1.047 76 K CA 0.103 56.364 56.287 -0.044 0.000 0.976 76 K CB 0.315 32.785 32.500 -0.050 0.000 0.765 76 K HN 0.079 nan 8.250 nan 0.000 0.474 77 L N 1.166 122.319 121.223 -0.116 0.000 2.466 77 L HA 0.147 4.487 4.340 0.000 0.000 0.257 77 L C 0.462 177.281 176.870 -0.085 0.000 1.189 77 L CA -0.184 54.562 54.840 -0.156 0.000 0.813 77 L CB 0.621 42.476 42.059 -0.341 0.000 1.118 77 L HN -0.022 nan 8.230 nan 0.000 0.471 78 K N 0.000 120.358 120.400 -0.069 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 78 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543