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 3h1h_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 56.401 56.400 0.001 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N -0.272 119.928 120.200 -0.000 0.000 2.481 10 E HA 0.201 4.551 4.350 0.000 0.000 0.198 10 E C -0.585 176.014 176.600 -0.002 0.000 1.027 10 E CA 0.357 56.757 56.400 -0.001 0.000 0.900 10 E CB 0.736 30.435 29.700 -0.001 0.000 0.993 10 E HN 0.448 nan 8.360 nan 0.000 0.482 11 E N 1.293 121.492 120.200 -0.001 0.000 2.448 11 E HA 0.172 4.522 4.350 0.000 0.000 0.288 11 E C -1.205 175.394 176.600 -0.002 0.000 0.936 11 E CA -0.155 56.244 56.400 -0.002 0.000 0.809 11 E CB 1.722 31.421 29.700 -0.003 0.000 1.408 11 E HN 0.011 nan 8.360 nan 0.000 0.393 12 E N 3.129 123.328 120.200 -0.001 0.000 2.429 12 E HA 0.427 4.777 4.350 0.000 0.000 0.276 12 E C -1.598 175.001 176.600 -0.002 0.000 0.953 12 E CA -0.992 55.407 56.400 -0.001 0.000 0.787 12 E CB 2.019 31.719 29.700 0.001 0.000 1.307 12 E HN 0.257 nan 8.360 nan 0.000 0.458 13 L N 3.126 124.348 121.223 -0.001 0.000 2.276 13 L HA 0.422 4.762 4.340 0.000 0.000 0.286 13 L C -1.572 175.298 176.870 -0.000 0.000 1.024 13 L CA -0.448 54.390 54.840 -0.002 0.000 0.826 13 L CB 1.065 43.122 42.059 -0.003 0.000 1.211 13 L HN 0.317 nan 8.230 nan 0.000 0.422 14 V N 3.783 123.697 119.914 -0.001 0.000 2.604 14 V HA 0.392 4.512 4.120 0.000 0.000 0.305 14 V C -0.542 175.552 176.094 0.000 0.000 1.043 14 V CA -0.860 61.442 62.300 0.002 0.000 0.888 14 V CB 1.812 33.638 31.823 0.004 0.000 0.995 14 V HN 0.644 nan 8.190 nan 0.000 0.429 15 D N 6.584 126.986 120.400 0.004 0.000 2.365 15 D HA 0.242 4.882 4.640 0.000 0.000 0.237 15 D C -1.135 175.170 176.300 0.008 0.000 1.190 15 D CA -2.048 51.953 54.000 0.002 0.000 0.867 15 D CB 1.906 42.709 40.800 0.005 0.000 1.050 15 D HN 0.264 nan 8.370 nan 0.000 0.491 16 P HA -0.220 nan 4.420 nan 0.000 0.221 16 P C 1.586 178.902 177.300 0.027 0.000 1.141 16 P CA 0.376 63.483 63.100 0.012 0.000 0.794 16 P CB 0.458 32.160 31.700 0.004 0.000 0.764 17 L N 1.218 122.457 121.223 0.027 0.000 1.961 17 L HA -0.146 4.194 4.340 0.000 0.000 0.210 17 L C 2.502 179.399 176.870 0.045 0.000 1.072 17 L CA 3.134 57.997 54.840 0.040 0.000 0.749 17 L CB -1.969 40.110 42.059 0.034 0.000 0.889 17 L HN 0.050 nan 8.230 nan 0.000 0.432 18 T N -4.307 110.271 114.554 0.039 0.000 2.778 18 T HA -0.223 4.127 4.350 0.000 0.000 0.269 18 T C 1.766 176.497 174.700 0.053 0.000 1.050 18 T CA 1.931 64.059 62.100 0.045 0.000 1.137 18 T CB -1.289 67.602 68.868 0.038 0.000 0.860 18 T HN 0.426 nan 8.240 nan 0.000 0.468 19 T N 2.029 116.611 114.554 0.047 0.000 2.701 19 T HA 0.155 4.505 4.350 0.000 0.000 0.263 19 T C 1.891 176.640 174.700 0.080 0.000 1.040 19 T CA 1.198 63.329 62.100 0.051 0.000 1.147 19 T CB -0.396 68.489 68.868 0.029 0.000 0.865 19 T HN 0.413 nan 8.240 nan 0.000 0.426 20 I N 0.512 121.130 120.570 0.080 0.000 2.830 20 I HA -0.071 4.099 4.170 0.000 0.000 0.263 20 I C 2.682 178.874 176.117 0.125 0.000 1.230 20 I CA 0.707 62.079 61.300 0.121 0.000 1.480 20 I CB -0.234 37.827 38.000 0.101 0.000 1.095 20 I HN 0.098 nan 8.210 nan 0.000 0.455 21 R N 0.931 121.485 120.500 0.090 0.000 2.073 21 R HA -0.092 4.248 4.340 0.000 0.000 0.229 21 R C 2.007 178.360 176.300 0.090 0.000 1.120 21 R CA 1.116 57.260 56.100 0.073 0.000 0.967 21 R CB -0.253 30.085 30.300 0.064 0.000 0.862 21 R HN 0.480 nan 8.270 nan 0.000 0.436 22 E N -0.364 119.897 120.200 0.101 0.000 2.031 22 E HA -0.244 4.106 4.350 0.000 0.000 0.193 22 E C 1.947 178.616 176.600 0.116 0.000 0.994 22 E CA 1.463 57.925 56.400 0.103 0.000 0.800 22 E CB -0.361 29.395 29.700 0.094 0.000 0.752 22 E HN 0.397 nan 8.360 nan 0.000 0.447 23 H N 0.244 119.338 119.070 0.040 0.000 2.390 23 H HA -0.133 4.423 4.556 0.000 0.000 0.298 23 H C 1.877 177.227 175.328 0.036 0.000 1.106 23 H CA 1.709 57.779 56.048 0.036 0.000 1.297 23 H CB -0.327 29.454 29.762 0.032 0.000 1.375 23 H HN 0.156 nan 8.280 nan 0.000 0.509 24 c N 0.442 119.007 118.600 -0.058 0.000 2.467 24 c HA -0.002 4.568 4.570 0.000 0.000 0.279 24 c C 2.422 176.476 174.090 -0.060 0.000 1.347 24 c CA 0.712 56.971 56.329 -0.117 0.000 1.748 24 c CB -0.514 41.975 42.510 -0.035 0.000 1.977 24 c HN 0.673 nan 8.230 nan 0.000 0.501 25 E N 0.208 120.421 120.200 0.022 0.000 2.333 25 E HA -0.157 4.193 4.350 0.000 0.000 0.198 25 E C 1.259 177.897 176.600 0.063 0.000 1.007 25 E CA 0.657 57.122 56.400 0.109 0.000 0.845 25 E CB -0.047 29.759 29.700 0.177 0.000 0.766 25 E HN 0.603 nan 8.360 nan 0.000 0.507 26 Q N 0.414 120.208 119.800 -0.011 0.000 2.217 26 Q HA 0.113 4.453 4.340 0.000 0.000 0.226 26 Q C -0.383 175.583 176.000 -0.057 0.000 0.875 26 Q CA 0.271 56.061 55.803 -0.023 0.000 0.974 26 Q CB 0.891 29.616 28.738 -0.022 0.000 1.079 26 Q HN -0.002 nan 8.270 nan 0.000 0.463 27 T N 0.158 114.680 114.554 -0.053 0.000 2.859 27 T HA 0.105 4.455 4.350 0.000 0.000 0.281 27 T C 1.269 175.956 174.700 -0.022 0.000 1.005 27 T CA -0.492 61.570 62.100 -0.063 0.000 1.025 27 T CB 2.155 70.968 68.868 -0.092 0.000 0.977 27 T HN 0.276 nan 8.240 nan 0.000 0.458 28 E N 2.712 122.897 120.200 -0.025 0.000 2.110 28 E HA -0.340 4.010 4.350 0.000 0.000 0.225 28 E C 1.800 178.402 176.600 0.003 0.000 1.063 28 E CA 2.352 58.745 56.400 -0.011 0.000 0.906 28 E CB -0.015 29.673 29.700 -0.019 0.000 0.795 28 E HN 0.706 nan 8.360 nan 0.000 0.479 29 K N -0.424 119.973 120.400 -0.006 0.000 2.211 29 K HA -0.077 4.243 4.320 0.000 0.000 0.203 29 K C 2.353 178.989 176.600 0.061 0.000 1.050 29 K CA 1.315 57.610 56.287 0.013 0.000 0.945 29 K CB -0.241 32.251 32.500 -0.013 0.000 0.732 29 K HN 0.207 nan 8.250 nan 0.000 0.451 30 C N 1.292 120.634 119.300 0.071 0.000 2.462 30 C HA -0.047 4.413 4.460 0.000 0.000 0.278 30 C C 2.769 177.898 174.990 0.233 0.000 1.253 30 C CA 0.272 59.404 59.018 0.190 0.000 1.713 30 C CB -0.554 27.280 27.740 0.157 0.000 2.049 30 C HN 0.310 nan 8.230 nan 0.000 0.477 31 V N 1.523 121.509 119.914 0.120 0.000 2.252 31 V HA -0.299 3.821 4.120 0.000 0.000 0.249 31 V C 2.441 178.563 176.094 0.045 0.000 1.056 31 V CA 2.089 64.428 62.300 0.066 0.000 1.022 31 V CB -0.762 31.079 31.823 0.031 0.000 0.641 31 V HN 0.572 nan 8.190 nan 0.000 0.445 32 K N 0.187 120.613 120.400 0.044 0.000 2.113 32 K HA -0.206 4.114 4.320 0.000 0.000 0.208 32 K C 2.231 178.855 176.600 0.041 0.000 1.047 32 K CA 1.679 57.984 56.287 0.030 0.000 0.928 32 K CB -0.416 32.099 32.500 0.025 0.000 0.716 32 K HN 0.527 nan 8.250 nan 0.000 0.446 33 A N 1.420 124.296 122.820 0.092 0.000 1.898 33 A HA -0.115 4.205 4.320 0.000 0.000 0.214 33 A C 2.072 179.687 177.584 0.052 0.000 1.183 33 A CA 1.199 53.309 52.037 0.123 0.000 0.622 33 A CB -0.330 18.815 19.000 0.240 0.000 0.824 33 A HN 0.159 nan 8.150 nan 0.000 0.444 34 R N 0.832 121.331 120.500 -0.002 0.000 2.105 34 R HA -0.172 4.168 4.340 0.000 0.000 0.239 34 R C 1.869 178.051 176.300 -0.197 0.000 1.135 34 R CA 2.306 58.199 56.100 -0.345 0.000 0.967 34 R CB -0.728 29.361 30.300 -0.352 0.000 0.861 34 R HN 0.678 nan 8.270 nan 0.000 0.442 35 E N 0.190 120.336 120.200 -0.089 0.000 2.017 35 E HA -0.205 4.145 4.350 0.000 0.000 0.193 35 E C 1.958 178.523 176.600 -0.058 0.000 0.997 35 E CA 1.389 57.750 56.400 -0.064 0.000 0.804 35 E CB -0.093 29.588 29.700 -0.032 0.000 0.757 35 E HN 0.362 nan 8.360 nan 0.000 0.448 36 R N 0.057 120.536 120.500 -0.036 0.000 2.170 36 R HA -0.180 4.160 4.340 0.000 0.000 0.242 36 R C 2.477 178.752 176.300 -0.042 0.000 1.145 36 R CA 1.036 57.119 56.100 -0.028 0.000 0.984 36 R CB -0.356 29.940 30.300 -0.008 0.000 0.869 36 R HN 0.268 nan 8.270 nan 0.000 0.455 37 L N 1.294 122.477 121.223 -0.067 0.000 2.044 37 L HA -0.091 4.249 4.340 0.000 0.000 0.205 37 L C 1.839 178.658 176.870 -0.086 0.000 1.075 37 L CA 1.728 56.519 54.840 -0.082 0.000 0.747 37 L CB -0.272 41.705 42.059 -0.137 0.000 0.903 37 L HN 0.055 nan 8.230 nan 0.000 0.435 38 E N -0.190 119.949 120.200 -0.102 0.000 2.097 38 E HA -0.257 4.093 4.350 0.000 0.000 0.196 38 E C 2.230 178.797 176.600 -0.056 0.000 1.000 38 E CA 1.800 58.151 56.400 -0.082 0.000 0.804 38 E CB -0.377 29.274 29.700 -0.083 0.000 0.740 38 E HN 0.523 nan 8.360 nan 0.000 0.454 39 L N 0.540 121.733 121.223 -0.049 0.000 1.989 39 L HA -0.241 4.099 4.340 0.000 0.000 0.211 39 L C 2.904 179.753 176.870 -0.035 0.000 1.071 39 L CA 1.032 55.850 54.840 -0.036 0.000 0.749 39 L CB -0.819 41.222 42.059 -0.031 0.000 0.890 39 L HN 0.368 nan 8.230 nan 0.000 0.431 40 c N 0.629 119.206 118.600 -0.039 0.000 2.413 40 c HA -0.258 4.312 4.570 0.000 0.000 0.278 40 c C 2.537 176.605 174.090 -0.038 0.000 1.224 40 c CA 1.628 57.934 56.329 -0.038 0.000 1.732 40 c CB -0.696 41.788 42.510 -0.042 0.000 2.050 40 c HN 0.649 nan 8.230 nan 0.000 0.463 41 D N 0.043 120.417 120.400 -0.043 0.000 2.127 41 D HA -0.153 4.487 4.640 0.000 0.000 0.190 41 D C 2.252 178.534 176.300 -0.031 0.000 1.000 41 D CA 2.427 56.404 54.000 -0.039 0.000 0.839 41 D CB -0.241 40.532 40.800 -0.045 0.000 0.955 41 D HN 0.584 nan 8.370 nan 0.000 0.446 42 A N 0.598 123.399 122.820 -0.031 0.000 1.873 42 A HA -0.285 4.035 4.320 0.000 0.000 0.218 42 A C 2.186 179.758 177.584 -0.020 0.000 1.193 42 A CA 2.704 54.727 52.037 -0.025 0.000 0.629 42 A CB -0.920 18.065 19.000 -0.025 0.000 0.826 42 A HN 0.506 nan 8.150 nan 0.000 0.447 43 R N -0.838 119.649 120.500 -0.021 0.000 2.236 43 R HA 0.092 4.432 4.340 0.000 0.000 0.208 43 R C 1.251 177.541 176.300 -0.016 0.000 1.036 43 R CA 1.338 57.428 56.100 -0.017 0.000 1.001 43 R CB -0.445 29.845 30.300 -0.018 0.000 0.896 43 R HN 0.254 nan 8.270 nan 0.000 0.464 44 V N 0.428 120.330 119.914 -0.021 0.000 2.725 44 V HA -0.045 4.075 4.120 0.000 0.000 0.247 44 V C 1.843 177.929 176.094 -0.014 0.000 1.058 44 V CA 1.545 63.833 62.300 -0.020 0.000 1.080 44 V CB 0.391 32.197 31.823 -0.028 0.000 0.713 44 V HN 0.362 nan 8.190 nan 0.000 0.465 45 S N 0.784 116.475 115.700 -0.014 0.000 2.414 45 S HA -0.116 4.354 4.470 0.000 0.000 0.227 45 S C 2.063 176.660 174.600 -0.005 0.000 1.022 45 S CA 1.316 59.510 58.200 -0.010 0.000 0.958 45 S CB -0.181 63.011 63.200 -0.012 0.000 0.797 45 S HN 0.731 nan 8.310 nan 0.000 0.493 46 S N 1.143 116.840 115.700 -0.006 0.000 2.607 46 S HA 0.161 4.631 4.470 0.000 0.000 0.224 46 S C 0.564 175.166 174.600 0.003 0.000 0.969 46 S CA -0.251 57.947 58.200 -0.003 0.000 0.927 46 S CB 0.049 63.246 63.200 -0.005 0.000 0.772 46 S HN 0.283 nan 8.310 nan 0.000 0.533 47 R N -0.029 120.474 120.500 0.005 0.000 2.787 47 R HA 0.595 4.935 4.340 0.000 0.000 0.271 47 R C -0.110 176.206 176.300 0.027 0.000 0.993 47 R CA -0.326 55.784 56.100 0.016 0.000 0.993 47 R CB 1.446 31.754 30.300 0.013 0.000 1.155 47 R HN 0.139 nan 8.270 nan 0.000 0.486 48 S N -0.246 115.483 115.700 0.048 0.000 2.701 48 S HA 0.066 4.536 4.470 0.000 0.000 0.242 48 S C -0.072 174.610 174.600 0.136 0.000 1.025 48 S CA -0.115 58.122 58.200 0.062 0.000 1.016 48 S CB 0.149 63.370 63.200 0.036 0.000 0.977 48 S HN 0.609 nan 8.310 nan 0.000 0.546 49 H N 1.058 120.123 119.070 -0.008 0.000 3.043 49 H HA 0.338 4.894 4.556 0.000 0.000 0.244 49 H C -0.222 175.101 175.328 -0.009 0.000 1.199 49 H CA -0.235 55.808 56.048 -0.007 0.000 0.956 49 H CB 0.113 29.871 29.762 -0.006 0.000 2.305 49 H HN 0.128 nan 8.280 nan 0.000 0.665 50 T N -0.159 114.368 114.554 -0.045 0.000 2.875 50 T HA 0.141 4.491 4.350 0.000 0.000 0.284 50 T C 1.099 175.738 174.700 -0.101 0.000 0.995 50 T CA -0.346 61.699 62.100 -0.092 0.000 1.060 50 T CB 1.007 69.850 68.868 -0.042 0.000 0.967 50 T HN 0.316 nan 8.240 nan 0.000 0.476 51 E N 2.125 122.256 120.200 -0.114 0.000 2.230 51 E HA -0.002 4.348 4.350 0.000 0.000 0.192 51 E C 0.770 177.333 176.600 -0.061 0.000 0.987 51 E CA 0.172 56.519 56.400 -0.088 0.000 0.841 51 E CB 0.073 29.719 29.700 -0.089 0.000 0.783 51 E HN 0.775 nan 8.360 nan 0.000 0.481 52 E N 1.293 121.458 120.200 -0.057 0.000 2.492 52 E HA -0.130 4.220 4.350 0.000 0.000 0.266 52 E C -0.391 176.180 176.600 -0.049 0.000 1.047 52 E CA 0.679 57.050 56.400 -0.050 0.000 0.968 52 E CB 0.429 30.102 29.700 -0.045 0.000 0.960 52 E HN -0.003 nan 8.360 nan 0.000 0.452 53 Q N 1.993 121.760 119.800 -0.056 0.000 2.501 53 Q HA 0.380 4.720 4.340 0.000 0.000 0.288 53 Q C -0.920 175.033 176.000 -0.080 0.000 1.051 53 Q CA -0.996 54.769 55.803 -0.064 0.000 0.788 53 Q CB 1.880 30.575 28.738 -0.072 0.000 1.469 53 Q HN 0.573 nan 8.270 nan 0.000 0.416 54 c N 1.081 119.627 118.600 -0.089 0.000 2.563 54 c HA 0.139 4.709 4.570 0.000 0.000 0.307 54 c C 1.770 175.764 174.090 -0.160 0.000 1.371 54 c CA -0.066 56.204 56.329 -0.099 0.000 1.772 54 c CB -1.313 41.155 42.510 -0.071 0.000 2.283 54 c HN 0.846 nan 8.230 nan 0.000 0.570 55 T N 1.237 115.647 114.554 -0.241 0.000 2.569 55 T HA -0.252 4.098 4.350 0.000 0.000 0.263 55 T C 1.831 176.189 174.700 -0.570 0.000 1.074 55 T CA 2.053 63.853 62.100 -0.500 0.000 1.176 55 T CB -0.247 68.291 68.868 -0.550 0.000 0.863 55 T HN 0.764 nan 8.240 nan 0.000 0.410 56 E N 0.866 120.855 120.200 -0.352 0.000 2.113 56 E HA -0.330 4.020 4.350 0.000 0.000 0.210 56 E C 2.012 178.581 176.600 -0.050 0.000 1.040 56 E CA 2.039 58.343 56.400 -0.160 0.000 0.847 56 E CB -0.125 29.532 29.700 -0.071 0.000 0.755 56 E HN 0.504 nan 8.360 nan 0.000 0.459 57 E N 0.333 120.502 120.200 -0.051 0.000 2.072 57 E HA -0.164 4.186 4.350 0.000 0.000 0.191 57 E C 1.959 178.612 176.600 0.088 0.000 0.985 57 E CA 1.056 57.467 56.400 0.018 0.000 0.801 57 E CB -0.325 29.367 29.700 -0.013 0.000 0.750 57 E HN 0.301 nan 8.360 nan 0.000 0.452 58 L N 0.081 121.323 121.223 0.032 0.000 2.042 58 L HA -0.163 4.177 4.340 0.000 0.000 0.210 58 L C 1.740 178.840 176.870 0.384 0.000 1.076 58 L CA 1.727 56.663 54.840 0.160 0.000 0.749 58 L CB -0.450 41.643 42.059 0.056 0.000 0.893 58 L HN 0.024 nan 8.230 nan 0.000 0.432 59 F N 0.579 120.602 119.950 0.122 0.000 2.060 59 F HA -0.163 4.364 4.527 0.000 0.000 0.295 59 F C 2.489 178.367 175.800 0.131 0.000 1.120 59 F CA 1.303 59.370 58.000 0.112 0.000 1.205 59 F CB -1.523 37.520 39.000 0.072 0.000 0.986 59 F HN 0.193 nan 8.300 nan 0.000 0.470 60 D N -0.257 120.329 120.400 0.310 0.000 2.191 60 D HA -0.257 4.383 4.640 0.000 0.000 0.195 60 D C 2.099 178.544 176.300 0.241 0.000 1.003 60 D CA 1.299 55.416 54.000 0.195 0.000 0.867 60 D CB -0.790 40.087 40.800 0.128 0.000 0.926 60 D HN 0.263 nan 8.370 nan 0.000 0.450 61 F N 1.158 121.187 119.950 0.130 0.000 2.074 61 F HA -0.036 4.491 4.527 0.000 0.000 0.293 61 F C 2.234 178.105 175.800 0.120 0.000 1.116 61 F CA 0.903 58.964 58.000 0.102 0.000 1.212 61 F CB -0.638 38.410 39.000 0.079 0.000 0.998 61 F HN -0.154 nan 8.300 nan 0.000 0.471 62 L N -0.051 121.137 121.223 -0.057 0.000 2.081 62 L HA -0.301 4.039 4.340 0.000 0.000 0.212 62 L C 2.782 179.569 176.870 -0.139 0.000 1.080 62 L CA 1.805 56.534 54.840 -0.185 0.000 0.754 62 L CB -1.151 40.947 42.059 0.065 0.000 0.893 62 L HN 0.370 nan 8.230 nan 0.000 0.433 63 H N 0.268 119.287 119.070 -0.086 0.000 2.353 63 H HA -0.137 4.419 4.556 0.000 0.000 0.300 63 H C 2.104 177.395 175.328 -0.061 0.000 1.090 63 H CA 1.747 57.760 56.048 -0.059 0.000 1.327 63 H CB 0.328 30.084 29.762 -0.011 0.000 1.383 63 H HN 0.333 nan 8.280 nan 0.000 0.508 64 A N 1.332 124.201 122.820 0.081 0.000 1.897 64 A HA -0.107 4.213 4.320 0.000 0.000 0.215 64 A C 2.642 180.146 177.584 -0.133 0.000 1.181 64 A CA 1.240 53.279 52.037 0.003 0.000 0.620 64 A CB -0.539 18.470 19.000 0.015 0.000 0.821 64 A HN 0.440 nan 8.150 nan 0.000 0.443 65 R N -0.191 120.125 120.500 -0.306 0.000 2.070 65 R HA -0.163 4.177 4.340 0.000 0.000 0.232 65 R C 1.490 177.682 176.300 -0.179 0.000 1.138 65 R CA 1.937 57.841 56.100 -0.326 0.000 0.936 65 R CB -0.448 29.476 30.300 -0.628 0.000 0.839 65 R HN 0.392 nan 8.270 nan 0.000 0.429 66 D N -0.153 120.133 120.400 -0.190 0.000 2.123 66 D HA -0.216 4.424 4.640 0.000 0.000 0.196 66 D C 1.873 178.117 176.300 -0.093 0.000 0.992 66 D CA 1.182 55.102 54.000 -0.132 0.000 0.833 66 D CB -0.620 40.087 40.800 -0.156 0.000 0.954 66 D HN 0.391 nan 8.370 nan 0.000 0.455 67 H N 0.716 119.646 119.070 -0.233 0.000 2.352 67 H HA -0.144 4.412 4.556 0.000 0.000 0.299 67 H C 2.286 177.531 175.328 -0.138 0.000 1.097 67 H CA 1.503 57.426 56.048 -0.208 0.000 1.311 67 H CB -0.717 28.906 29.762 -0.230 0.000 1.377 67 H HN 0.212 nan 8.280 nan 0.000 0.504 68 c N 0.190 118.856 118.600 0.111 0.000 2.432 68 c HA -0.098 4.472 4.570 0.000 0.000 0.277 68 c C 3.033 177.172 174.090 0.082 0.000 1.249 68 c CA 1.116 57.480 56.329 0.058 0.000 1.725 68 c CB -1.239 41.254 42.510 -0.029 0.000 2.028 68 c HN 0.418 nan 8.230 nan 0.000 0.477 69 V N 2.044 121.982 119.914 0.039 0.000 2.252 69 V HA -0.235 3.885 4.120 0.000 0.000 0.249 69 V C 2.972 179.104 176.094 0.063 0.000 1.056 69 V CA 2.488 64.820 62.300 0.053 0.000 1.022 69 V CB -1.593 30.245 31.823 0.024 0.000 0.641 69 V HN 0.719 nan 8.190 nan 0.000 0.445 70 A N -0.782 122.043 122.820 0.008 0.000 1.903 70 A HA -0.366 3.954 4.320 0.000 0.000 0.219 70 A C 2.043 179.621 177.584 -0.010 0.000 1.191 70 A CA 2.643 54.642 52.037 -0.065 0.000 0.638 70 A CB -1.032 17.873 19.000 -0.158 0.000 0.823 70 A HN 0.692 nan 8.150 nan 0.000 0.451 71 H N -0.644 118.391 119.070 -0.058 0.000 2.460 71 H HA -0.069 4.487 4.556 0.000 0.000 0.297 71 H C 1.885 177.218 175.328 0.009 0.000 1.103 71 H CA 2.039 58.076 56.048 -0.019 0.000 1.292 71 H CB 0.091 29.880 29.762 0.045 0.000 1.376 71 H HN 0.604 nan 8.280 nan 0.000 0.531 72 K N -1.543 118.938 120.400 0.135 0.000 2.403 72 K HA 0.053 4.373 4.320 0.000 0.000 0.199 72 K C 1.726 178.398 176.600 0.120 0.000 1.199 72 K CA 0.228 56.581 56.287 0.110 0.000 0.924 72 K CB 0.105 32.681 32.500 0.126 0.000 1.137 72 K HN -0.034 nan 8.250 nan 0.000 0.510 73 L N 1.730 123.040 121.223 0.145 0.000 2.030 73 L HA -0.197 4.143 4.340 0.000 0.000 0.222 73 L C 1.665 178.698 176.870 0.271 0.000 1.082 73 L CA 1.915 56.871 54.840 0.193 0.000 0.785 73 L CB -0.692 41.504 42.059 0.229 0.000 0.895 73 L HN 0.168 nan 8.230 nan 0.000 0.439 74 F N -0.660 119.283 119.950 -0.012 0.000 2.546 74 F HA -0.159 4.368 4.527 0.000 0.000 0.298 74 F C 2.219 178.008 175.800 -0.019 0.000 1.120 74 F CA 0.366 58.354 58.000 -0.019 0.000 1.456 74 F CB -0.312 38.670 39.000 -0.029 0.000 1.088 74 F HN 0.318 nan 8.300 nan 0.000 0.572 75 N N 0.538 119.330 118.700 0.153 0.000 2.244 75 N HA -0.120 4.620 4.740 0.000 0.000 0.183 75 N C 1.353 176.884 175.510 0.035 0.000 1.016 75 N CA 1.067 54.161 53.050 0.073 0.000 0.866 75 N CB -0.093 38.425 38.487 0.052 0.000 0.980 75 N HN 0.361 nan 8.380 nan 0.000 0.430 76 K N 0.085 120.502 120.400 0.030 0.000 2.374 76 K HA 0.217 4.537 4.320 0.000 0.000 0.196 76 K C 0.285 176.865 176.600 -0.032 0.000 1.023 76 K CA -0.034 56.253 56.287 -0.000 0.000 1.103 76 K CB 0.673 33.177 32.500 0.006 0.000 0.848 76 K HN 0.048 nan 8.250 nan 0.000 0.528 77 L N 0.987 122.170 121.223 -0.065 0.000 2.360 77 L HA 0.285 4.625 4.340 0.000 0.000 0.271 77 L C 0.328 177.128 176.870 -0.117 0.000 1.057 77 L CA -0.614 54.147 54.840 -0.132 0.000 0.803 77 L CB 1.284 43.175 42.059 -0.280 0.000 1.207 77 L HN -0.089 nan 8.230 nan 0.000 0.445 78 K N 0.000 120.334 120.400 -0.111 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 78 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543