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 1sqx_1_H DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTVR EQcEQLEKCV KARERLELcD ERVSSRSQTE EDcTEELLDF DATA SEQUENCE LHARDHcVAH KLFNSLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.599 176.600 -0.002 0.000 1.382 12 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 13 L N 2.239 123.461 121.223 -0.002 0.000 2.278 13 L HA 0.567 4.907 4.340 0.000 0.000 0.287 13 L C -0.298 176.570 176.870 -0.002 0.000 1.072 13 L CA -0.960 53.878 54.840 -0.003 0.000 0.819 13 L CB 1.261 43.318 42.059 -0.004 0.000 1.176 13 L HN -0.094 nan 8.230 nan 0.000 0.435 14 V N 2.145 122.057 119.914 -0.004 0.000 2.320 14 V HA 0.168 4.288 4.120 0.000 0.000 0.265 14 V C 0.154 176.245 176.094 -0.006 0.000 1.048 14 V CA -0.355 61.943 62.300 -0.003 0.000 0.865 14 V CB 0.678 32.499 31.823 -0.003 0.000 1.043 14 V HN 0.720 nan 8.190 nan 0.000 0.474 15 D N 7.132 127.531 120.400 -0.002 0.000 2.343 15 D HA 0.195 4.835 4.640 0.000 0.000 0.255 15 D C -1.505 174.795 176.300 0.000 0.000 1.187 15 D CA -1.796 52.202 54.000 -0.003 0.000 0.875 15 D CB 2.219 43.021 40.800 0.003 0.000 1.136 15 D HN 0.230 nan 8.370 nan 0.000 0.469 16 P HA -0.080 nan 4.420 nan 0.000 0.222 16 P C 1.492 178.801 177.300 0.014 0.000 1.147 16 P CA 0.202 63.303 63.100 0.001 0.000 0.790 16 P CB 0.293 31.988 31.700 -0.009 0.000 0.780 17 L N -0.313 120.921 121.223 0.018 0.000 2.083 17 L HA -0.145 4.195 4.340 0.000 0.000 0.209 17 L C 1.880 178.767 176.870 0.028 0.000 1.083 17 L CA 2.132 56.989 54.840 0.029 0.000 0.752 17 L CB -1.524 40.554 42.059 0.032 0.000 0.899 17 L HN -0.013 nan 8.230 nan 0.000 0.433 18 T N -2.209 112.359 114.554 0.024 0.000 2.684 18 T HA -0.187 4.163 4.350 0.000 0.000 0.267 18 T C 1.714 176.430 174.700 0.026 0.000 1.036 18 T CA 1.920 64.036 62.100 0.026 0.000 1.148 18 T CB -1.016 67.865 68.868 0.021 0.000 0.863 18 T HN 0.410 nan 8.240 nan 0.000 0.436 19 T N 1.812 116.379 114.554 0.021 0.000 2.788 19 T HA -0.054 4.296 4.350 0.000 0.000 0.268 19 T C 2.190 176.904 174.700 0.023 0.000 1.044 19 T CA 0.926 63.038 62.100 0.020 0.000 1.139 19 T CB -0.561 68.315 68.868 0.014 0.000 0.867 19 T HN 0.191 nan 8.240 nan 0.000 0.454 20 V N 1.016 120.946 119.914 0.026 0.000 2.346 20 V HA -0.045 4.075 4.120 0.000 0.000 0.244 20 V C 2.695 178.806 176.094 0.029 0.000 1.037 20 V CA 1.280 63.597 62.300 0.027 0.000 1.029 20 V CB -0.470 31.372 31.823 0.033 0.000 0.663 20 V HN 0.318 nan 8.190 nan 0.000 0.454 21 R N -0.068 120.451 120.500 0.033 0.000 2.091 21 R HA -0.209 4.131 4.340 0.000 0.000 0.238 21 R C 2.304 178.641 176.300 0.061 0.000 1.136 21 R CA 1.917 58.042 56.100 0.041 0.000 0.959 21 R CB -0.280 30.049 30.300 0.050 0.000 0.856 21 R HN 0.622 nan 8.270 nan 0.000 0.437 22 E N 0.132 120.364 120.200 0.055 0.000 2.077 22 E HA -0.198 4.152 4.350 0.000 0.000 0.193 22 E C 2.141 178.771 176.600 0.050 0.000 0.989 22 E CA 0.863 57.296 56.400 0.056 0.000 0.800 22 E CB 0.036 29.761 29.700 0.041 0.000 0.746 22 E HN 0.310 nan 8.360 nan 0.000 0.452 23 Q N -0.300 119.523 119.800 0.039 0.000 2.224 23 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 23 Q C 2.178 178.198 176.000 0.034 0.000 0.970 23 Q CA 0.772 56.594 55.803 0.032 0.000 0.865 23 Q CB -0.005 28.748 28.738 0.025 0.000 0.922 23 Q HN 0.366 nan 8.270 nan 0.000 0.445 24 c N 0.270 118.892 118.600 0.035 0.000 2.492 24 c HA -0.025 4.545 4.570 0.000 0.000 0.279 24 c C 2.338 176.462 174.090 0.058 0.000 1.335 24 c CA 0.244 56.589 56.329 0.027 0.000 1.734 24 c CB -0.396 42.115 42.510 0.001 0.000 2.027 24 c HN 0.524 nan 8.230 nan 0.000 0.496 25 E N 0.728 120.988 120.200 0.101 0.000 2.204 25 E HA -0.241 4.109 4.350 0.000 0.000 0.194 25 E C 2.065 178.740 176.600 0.125 0.000 0.989 25 E CA 1.128 57.635 56.400 0.179 0.000 0.824 25 E CB -0.178 29.655 29.700 0.222 0.000 0.756 25 E HN 0.787 nan 8.360 nan 0.000 0.477 26 Q N 0.207 120.055 119.800 0.079 0.000 2.472 26 Q HA 0.029 4.369 4.340 0.000 0.000 0.208 26 Q C 0.582 176.611 176.000 0.048 0.000 0.958 26 Q CA 0.338 56.174 55.803 0.056 0.000 0.932 26 Q CB 0.018 28.780 28.738 0.040 0.000 1.007 26 Q HN 0.115 nan 8.270 nan 0.000 0.508 27 L N 1.205 122.459 121.223 0.051 0.000 2.418 27 L HA 0.083 4.423 4.340 0.000 0.000 0.265 27 L C 1.593 178.493 176.870 0.050 0.000 1.143 27 L CA -0.075 54.789 54.840 0.039 0.000 0.809 27 L CB 0.960 43.033 42.059 0.024 0.000 1.124 27 L HN 0.175 nan 8.230 nan 0.000 0.456 28 E N 1.506 121.729 120.200 0.038 0.000 2.110 28 E HA -0.190 4.160 4.350 0.000 0.000 0.193 28 E C 1.632 178.263 176.600 0.051 0.000 0.988 28 E CA 1.329 57.753 56.400 0.039 0.000 0.804 28 E CB 0.275 29.992 29.700 0.028 0.000 0.745 28 E HN 0.525 nan 8.360 nan 0.000 0.458 29 K N -0.174 120.260 120.400 0.056 0.000 2.057 29 K HA -0.127 4.193 4.320 0.000 0.000 0.207 29 K C 2.314 178.978 176.600 0.107 0.000 1.049 29 K CA 1.439 57.769 56.287 0.071 0.000 0.931 29 K CB -0.126 32.417 32.500 0.072 0.000 0.714 29 K HN 0.233 nan 8.250 nan 0.000 0.440 30 C N 0.324 119.702 119.300 0.130 0.000 2.450 30 C HA -0.035 4.425 4.460 0.000 0.000 0.279 30 C C 2.639 177.763 174.990 0.223 0.000 1.335 30 C CA 0.161 59.322 59.018 0.240 0.000 1.749 30 C CB -0.538 27.352 27.740 0.250 0.000 1.963 30 C HN 0.229 nan 8.230 nan 0.000 0.501 31 V N 1.268 121.257 119.914 0.125 0.000 2.332 31 V HA -0.240 3.880 4.120 0.000 0.000 0.248 31 V C 2.572 178.696 176.094 0.050 0.000 1.055 31 V CA 1.761 64.103 62.300 0.070 0.000 1.038 31 V CB -0.595 31.257 31.823 0.048 0.000 0.651 31 V HN 0.537 nan 8.190 nan 0.000 0.450 32 K N -0.127 120.309 120.400 0.060 0.000 2.155 32 K HA -0.020 4.300 4.320 0.000 0.000 0.203 32 K C 2.167 178.799 176.600 0.053 0.000 1.052 32 K CA 1.402 57.716 56.287 0.045 0.000 0.948 32 K CB -0.220 32.305 32.500 0.042 0.000 0.728 32 K HN 0.497 nan 8.250 nan 0.000 0.448 33 A N 0.773 123.655 122.820 0.103 0.000 2.030 33 A HA -0.053 4.267 4.320 0.000 0.000 0.215 33 A C 2.039 179.671 177.584 0.080 0.000 1.164 33 A CA 0.635 52.755 52.037 0.138 0.000 0.697 33 A CB -0.146 18.996 19.000 0.237 0.000 0.827 33 A HN 0.106 nan 8.150 nan 0.000 0.457 34 R N 0.401 120.891 120.500 -0.017 0.000 2.096 34 R HA -0.102 4.238 4.340 0.000 0.000 0.235 34 R C 1.860 178.070 176.300 -0.149 0.000 1.127 34 R CA 1.917 57.845 56.100 -0.286 0.000 0.968 34 R CB -0.375 29.717 30.300 -0.347 0.000 0.861 34 R HN 0.642 nan 8.270 nan 0.000 0.440 35 E N -0.387 119.774 120.200 -0.064 0.000 2.038 35 E HA -0.178 4.172 4.350 0.000 0.000 0.195 35 E C 1.974 178.553 176.600 -0.035 0.000 1.000 35 E CA 1.155 57.530 56.400 -0.041 0.000 0.803 35 E CB -0.052 29.639 29.700 -0.015 0.000 0.750 35 E HN 0.124 nan 8.360 nan 0.000 0.448 36 R N 0.542 121.031 120.500 -0.018 0.000 2.189 36 R HA -0.051 4.289 4.340 0.000 0.000 0.218 36 R C 2.238 178.528 176.300 -0.016 0.000 1.074 36 R CA 0.305 56.399 56.100 -0.010 0.000 0.991 36 R CB -0.139 30.164 30.300 0.006 0.000 0.883 36 R HN 0.281 nan 8.270 nan 0.000 0.457 37 L N 0.879 122.082 121.223 -0.033 0.000 2.072 37 L HA -0.112 4.228 4.340 0.000 0.000 0.205 37 L C 1.470 178.305 176.870 -0.058 0.000 1.079 37 L CA 1.784 56.596 54.840 -0.046 0.000 0.752 37 L CB -0.378 41.630 42.059 -0.084 0.000 0.906 37 L HN 0.150 nan 8.230 nan 0.000 0.436 38 E N -0.121 120.034 120.200 -0.076 0.000 2.110 38 E HA -0.230 4.120 4.350 0.000 0.000 0.193 38 E C 2.280 178.857 176.600 -0.039 0.000 0.988 38 E CA 1.154 57.516 56.400 -0.063 0.000 0.804 38 E CB -0.041 29.617 29.700 -0.070 0.000 0.745 38 E HN 0.436 nan 8.360 nan 0.000 0.458 39 L N -0.085 121.119 121.223 -0.031 0.000 2.141 39 L HA -0.185 4.155 4.340 0.000 0.000 0.209 39 L C 2.503 179.364 176.870 -0.016 0.000 1.094 39 L CA 0.640 55.468 54.840 -0.020 0.000 0.763 39 L CB -0.211 41.839 42.059 -0.016 0.000 0.908 39 L HN 0.356 nan 8.230 nan 0.000 0.437 40 c N -0.266 118.324 118.600 -0.017 0.000 2.457 40 c HA -0.143 4.427 4.570 0.000 0.000 0.278 40 c C 2.504 176.586 174.090 -0.013 0.000 1.309 40 c CA 0.693 57.015 56.329 -0.012 0.000 1.735 40 c CB -0.676 41.829 42.510 -0.008 0.000 1.992 40 c HN 0.524 nan 8.230 nan 0.000 0.493 41 D N 0.399 120.787 120.400 -0.020 0.000 2.123 41 D HA -0.142 4.498 4.640 0.000 0.000 0.196 41 D C 2.092 178.382 176.300 -0.016 0.000 0.992 41 D CA 1.528 55.516 54.000 -0.020 0.000 0.833 41 D CB -0.424 40.358 40.800 -0.030 0.000 0.954 41 D HN 0.671 nan 8.370 nan 0.000 0.455 42 E N 0.035 120.226 120.200 -0.016 0.000 2.208 42 E HA -0.023 4.327 4.350 0.000 0.000 0.193 42 E C 2.126 178.720 176.600 -0.009 0.000 0.988 42 E CA 0.274 56.666 56.400 -0.013 0.000 0.828 42 E CB 0.182 29.874 29.700 -0.014 0.000 0.763 42 E HN 0.125 nan 8.360 nan 0.000 0.478 43 R N -0.094 120.400 120.500 -0.009 0.000 2.189 43 R HA -0.038 4.302 4.340 0.000 0.000 0.218 43 R C 1.866 178.163 176.300 -0.005 0.000 1.074 43 R CA 0.649 56.745 56.100 -0.006 0.000 0.991 43 R CB 0.268 30.565 30.300 -0.006 0.000 0.883 43 R HN 0.078 nan 8.270 nan 0.000 0.457 44 V N -0.238 119.673 119.914 -0.005 0.000 2.581 44 V HA -0.118 4.002 4.120 0.000 0.000 0.240 44 V C 2.114 178.207 176.094 -0.003 0.000 1.054 44 V CA 1.562 63.860 62.300 -0.003 0.000 1.076 44 V CB 0.352 32.174 31.823 -0.002 0.000 0.748 44 V HN 0.352 nan 8.190 nan 0.000 0.474 45 S N -0.302 115.396 115.700 -0.004 0.000 2.442 45 S HA -0.214 4.256 4.470 0.000 0.000 0.236 45 S C 2.089 176.687 174.600 -0.003 0.000 1.007 45 S CA 1.738 59.936 58.200 -0.003 0.000 0.965 45 S CB -0.498 62.699 63.200 -0.004 0.000 0.773 45 S HN 0.453 nan 8.310 nan 0.000 0.504 46 S N 1.259 116.957 115.700 -0.004 0.000 2.345 46 S HA 0.050 4.520 4.470 0.000 0.000 0.220 46 S C 1.194 175.792 174.600 -0.003 0.000 1.031 46 S CA 0.332 58.530 58.200 -0.004 0.000 0.996 46 S CB -0.333 62.864 63.200 -0.004 0.000 0.882 46 S HN 0.451 nan 8.310 nan 0.000 0.445 47 R N 0.842 121.340 120.500 -0.002 0.000 2.637 47 R HA 0.199 4.539 4.340 0.000 0.000 0.269 47 R C 1.631 177.930 176.300 -0.001 0.000 1.089 47 R CA 0.298 56.397 56.100 -0.002 0.000 1.177 47 R CB 0.761 31.060 30.300 -0.002 0.000 1.091 47 R HN 0.351 nan 8.270 nan 0.000 0.540 48 S N 0.522 116.221 115.700 -0.001 0.000 2.343 48 S HA -0.141 4.329 4.470 0.000 0.000 0.219 48 S C 0.720 175.320 174.600 -0.000 0.000 1.033 48 S CA 1.423 59.623 58.200 -0.001 0.000 1.014 48 S CB 0.210 63.410 63.200 -0.001 0.000 0.915 48 S HN 0.560 nan 8.310 nan 0.000 0.435 49 Q N 1.009 120.809 119.800 -0.000 0.000 3.007 49 Q HA 0.156 4.496 4.340 0.000 0.000 0.321 49 Q C -1.055 174.945 176.000 0.000 0.000 0.784 49 Q CA -0.073 55.730 55.803 0.000 0.000 0.990 49 Q CB 0.928 29.667 28.738 0.000 0.000 1.493 49 Q HN 0.421 nan 8.270 nan 0.000 0.382 50 T N -0.091 114.463 114.554 0.000 0.000 2.916 50 T HA 0.057 4.407 4.350 0.000 0.000 0.303 50 T C 0.930 175.630 174.700 0.001 0.000 1.025 50 T CA 0.591 62.691 62.100 0.000 0.000 1.142 50 T CB 0.716 69.584 68.868 -0.000 0.000 0.947 50 T HN 0.440 nan 8.240 nan 0.000 0.544 51 E N 2.334 122.535 120.200 0.001 0.000 2.478 51 E HA 0.084 4.434 4.350 0.000 0.000 0.194 51 E C 0.426 177.028 176.600 0.002 0.000 1.045 51 E CA 0.045 56.447 56.400 0.002 0.000 0.868 51 E CB 0.294 29.995 29.700 0.002 0.000 0.885 51 E HN 0.666 nan 8.360 nan 0.000 0.505 52 E N 1.870 122.071 120.200 0.002 0.000 2.220 52 E HA -0.034 4.316 4.350 0.000 0.000 0.272 52 E C -0.712 175.890 176.600 0.003 0.000 1.099 52 E CA -0.207 56.194 56.400 0.002 0.000 0.907 52 E CB 0.385 30.086 29.700 0.001 0.000 1.022 52 E HN 0.084 nan 8.360 nan 0.000 0.428 53 D N 2.255 122.658 120.400 0.005 0.000 2.329 53 D HA 0.073 4.713 4.640 0.000 0.000 0.246 53 D C -0.030 176.275 176.300 0.008 0.000 1.111 53 D CA -0.274 53.730 54.000 0.007 0.000 0.941 53 D CB 1.380 42.185 40.800 0.009 0.000 1.169 53 D HN 0.480 nan 8.370 nan 0.000 0.441 54 c N 1.298 119.904 118.600 0.011 0.000 2.589 54 c HA 0.087 4.657 4.570 0.000 0.000 0.307 54 c C 2.074 176.179 174.090 0.025 0.000 1.328 54 c CA -0.336 56.002 56.329 0.014 0.000 1.742 54 c CB -1.279 41.236 42.510 0.008 0.000 2.037 54 c HN 0.620 nan 8.230 nan 0.000 0.592 55 T N 0.558 115.127 114.554 0.024 0.000 2.708 55 T HA -0.210 4.140 4.350 0.000 0.000 0.266 55 T C 1.828 176.549 174.700 0.036 0.000 1.037 55 T CA 1.394 63.512 62.100 0.031 0.000 1.146 55 T CB -0.073 68.809 68.868 0.023 0.000 0.865 55 T HN 0.634 nan 8.240 nan 0.000 0.435 56 E N 0.699 120.915 120.200 0.027 0.000 2.077 56 E HA -0.177 4.173 4.350 0.000 0.000 0.193 56 E C 2.069 178.691 176.600 0.036 0.000 0.989 56 E CA 1.194 57.608 56.400 0.023 0.000 0.800 56 E CB 0.038 29.745 29.700 0.012 0.000 0.746 56 E HN 0.517 nan 8.360 nan 0.000 0.452 57 E N 0.101 120.327 120.200 0.042 0.000 2.250 57 E HA -0.079 4.271 4.350 0.000 0.000 0.192 57 E C 1.720 178.384 176.600 0.107 0.000 0.986 57 E CA 0.067 56.502 56.400 0.057 0.000 0.849 57 E CB -0.002 29.717 29.700 0.032 0.000 0.797 57 E HN 0.109 nan 8.360 nan 0.000 0.482 58 L N 0.387 121.675 121.223 0.107 0.000 2.005 58 L HA -0.089 4.251 4.340 0.000 0.000 0.207 58 L C 1.756 178.749 176.870 0.204 0.000 1.072 58 L CA 1.674 56.620 54.840 0.176 0.000 0.744 58 L CB -0.390 41.744 42.059 0.124 0.000 0.895 58 L HN 0.130 nan 8.230 nan 0.000 0.433 59 L N -0.572 120.724 121.223 0.122 0.000 2.083 59 L HA -0.214 4.126 4.340 0.000 0.000 0.209 59 L C 2.172 179.104 176.870 0.104 0.000 1.083 59 L CA 1.477 56.375 54.840 0.096 0.000 0.752 59 L CB -0.808 41.291 42.059 0.066 0.000 0.899 59 L HN 0.289 nan 8.230 nan 0.000 0.433 60 D N -0.310 120.144 120.400 0.091 0.000 2.133 60 D HA -0.265 4.375 4.640 0.000 0.000 0.195 60 D C 1.851 178.236 176.300 0.142 0.000 0.997 60 D CA 1.531 55.574 54.000 0.072 0.000 0.840 60 D CB -0.075 40.758 40.800 0.055 0.000 0.947 60 D HN 0.307 nan 8.370 nan 0.000 0.452 61 F N 0.527 120.507 119.950 0.051 0.000 2.163 61 F HA 0.028 4.555 4.527 -0.000 0.000 0.297 61 F C 1.673 177.517 175.800 0.073 0.000 1.094 61 F CA 0.893 58.925 58.000 0.055 0.000 1.290 61 F CB -0.311 38.711 39.000 0.035 0.000 1.017 61 F HN -0.090 nan 8.300 nan 0.000 0.483 62 L N -0.132 120.922 121.223 -0.281 0.000 2.083 62 L HA -0.228 4.112 4.340 0.000 0.000 0.209 62 L C 2.533 179.302 176.870 -0.168 0.000 1.083 62 L CA 1.792 56.439 54.840 -0.321 0.000 0.752 62 L CB -1.135 40.873 42.059 -0.085 0.000 0.899 62 L HN 0.266 nan 8.230 nan 0.000 0.433 63 H N -0.059 118.935 119.070 -0.127 0.000 2.289 63 H HA -0.247 4.309 4.556 -0.000 0.000 0.296 63 H C 2.177 177.464 175.328 -0.069 0.000 1.091 63 H CA 2.109 58.109 56.048 -0.081 0.000 1.274 63 H CB 0.091 29.822 29.762 -0.051 0.000 1.364 63 H HN 0.333 nan 8.280 nan 0.000 0.490 64 A N 0.510 123.384 122.820 0.090 0.000 1.968 64 A HA -0.094 4.226 4.320 0.000 0.000 0.217 64 A C 2.390 179.943 177.584 -0.051 0.000 1.169 64 A CA 1.109 53.185 52.037 0.066 0.000 0.638 64 A CB -0.374 18.675 19.000 0.081 0.000 0.812 64 A HN 0.337 nan 8.150 nan 0.000 0.446 65 R N 0.062 120.421 120.500 -0.235 0.000 2.057 65 R HA -0.094 4.246 4.340 0.000 0.000 0.229 65 R C 1.264 177.469 176.300 -0.158 0.000 1.136 65 R CA 1.688 57.619 56.100 -0.282 0.000 0.952 65 R CB -0.491 29.431 30.300 -0.631 0.000 0.848 65 R HN 0.491 nan 8.270 nan 0.000 0.430 66 D N -0.686 119.622 120.400 -0.153 0.000 2.178 66 D HA -0.168 4.472 4.640 0.000 0.000 0.202 66 D C 1.748 178.024 176.300 -0.041 0.000 0.974 66 D CA 0.817 54.762 54.000 -0.092 0.000 0.841 66 D CB -0.354 40.387 40.800 -0.098 0.000 0.953 66 D HN 0.500 nan 8.370 nan 0.000 0.478 67 H N 0.328 119.299 119.070 -0.164 0.000 2.319 67 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 67 H C 2.349 177.625 175.328 -0.086 0.000 1.097 67 H CA 1.699 57.660 56.048 -0.145 0.000 1.285 67 H CB 0.021 29.684 29.762 -0.165 0.000 1.368 67 H HN 0.210 nan 8.280 nan 0.000 0.495 68 c N 0.344 118.855 118.600 -0.150 0.000 2.457 68 c HA -0.033 4.537 4.570 0.000 0.000 0.278 68 c C 2.837 176.894 174.090 -0.055 0.000 1.309 68 c CA 0.705 56.936 56.329 -0.163 0.000 1.735 68 c CB -1.170 41.273 42.510 -0.111 0.000 1.992 68 c HN 0.461 nan 8.230 nan 0.000 0.493 69 V N 2.103 121.993 119.914 -0.040 0.000 2.282 69 V HA -0.217 3.903 4.120 0.000 0.000 0.249 69 V C 3.075 179.173 176.094 0.007 0.000 1.057 69 V CA 2.530 64.826 62.300 -0.007 0.000 1.032 69 V CB -1.415 30.401 31.823 -0.011 0.000 0.645 69 V HN 0.727 nan 8.190 nan 0.000 0.447 70 A N -1.073 121.736 122.820 -0.018 0.000 1.930 70 A HA -0.275 4.045 4.320 0.000 0.000 0.217 70 A C 2.058 179.623 177.584 -0.031 0.000 1.175 70 A CA 1.995 54.000 52.037 -0.054 0.000 0.627 70 A CB -0.840 18.121 19.000 -0.066 0.000 0.815 70 A HN 0.705 nan 8.150 nan 0.000 0.443 71 H N -0.936 118.066 119.070 -0.113 0.000 2.545 71 H HA 0.061 4.617 4.556 0.000 0.000 0.282 71 H C 1.751 177.047 175.328 -0.054 0.000 1.020 71 H CA 1.672 57.658 56.048 -0.102 0.000 1.243 71 H CB 0.230 29.904 29.762 -0.148 0.000 1.377 71 H HN 0.357 nan 8.280 nan 0.000 0.581 72 K N -1.393 119.002 120.400 -0.008 0.000 2.485 72 K HA 0.032 4.352 4.320 0.000 0.000 0.200 72 K C 1.733 178.360 176.600 0.046 0.000 1.352 72 K CA 0.365 56.647 56.287 -0.008 0.000 0.953 72 K CB -0.070 32.441 32.500 0.018 0.000 1.387 72 K HN 0.134 nan 8.250 nan 0.000 0.512 73 L N 1.096 122.381 121.223 0.102 0.000 2.042 73 L HA -0.075 4.265 4.340 0.000 0.000 0.210 73 L C 1.765 178.781 176.870 0.242 0.000 1.076 73 L CA 1.832 56.775 54.840 0.172 0.000 0.749 73 L CB -0.432 41.762 42.059 0.224 0.000 0.893 73 L HN 0.003 nan 8.230 nan 0.000 0.432 74 F N -0.157 119.774 119.950 -0.032 0.000 2.661 74 F HA -0.008 4.519 4.527 0.000 0.000 0.298 74 F C 2.061 177.841 175.800 -0.034 0.000 1.137 74 F CA 0.629 58.611 58.000 -0.030 0.000 1.454 74 F CB -1.009 37.973 39.000 -0.029 0.000 1.103 74 F HN 0.246 nan 8.300 nan 0.000 0.577 75 N N -0.766 118.005 118.700 0.118 0.000 2.381 75 N HA -0.127 4.613 4.740 0.000 0.000 0.182 75 N C 1.783 177.299 175.510 0.009 0.000 1.025 75 N CA 1.317 54.391 53.050 0.039 0.000 0.888 75 N CB -0.063 38.429 38.487 0.009 0.000 0.965 75 N HN 0.030 nan 8.380 nan 0.000 0.438 76 S N -0.284 115.417 115.700 0.002 0.000 2.460 76 S HA 0.201 4.671 4.470 0.000 0.000 0.226 76 S C 0.556 175.123 174.600 -0.055 0.000 1.057 76 S CA -0.043 58.144 58.200 -0.021 0.000 0.948 76 S CB 0.163 63.355 63.200 -0.014 0.000 0.822 76 S HN 0.137 nan 8.310 nan 0.000 0.512 77 L N 2.086 123.248 121.223 -0.102 0.000 2.439 77 L HA 0.325 4.665 4.340 0.000 0.000 0.269 77 L C 0.309 177.087 176.870 -0.154 0.000 1.179 77 L CA -0.458 54.280 54.840 -0.171 0.000 0.828 77 L CB 0.156 42.013 42.059 -0.336 0.000 1.106 77 L HN -0.046 nan 8.230 nan 0.000 0.467 78 K N 0.000 120.323 120.400 -0.129 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 78 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543