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 1sqb_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 0.000 176.598 176.600 -0.004 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 13 L N 1.680 122.900 121.223 -0.004 0.000 2.386 13 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 13 L C -0.055 176.811 176.870 -0.007 0.000 0.993 13 L CA -0.955 53.881 54.840 -0.007 0.000 0.819 13 L CB 2.024 44.078 42.059 -0.008 0.000 1.294 13 L HN -0.128 nan 8.230 nan 0.000 0.414 14 V N -0.395 119.513 119.914 -0.010 0.000 2.299 14 V HA 0.307 4.427 4.120 -0.000 0.000 0.255 14 V C -0.076 176.009 176.094 -0.015 0.000 1.100 14 V CA -0.564 61.730 62.300 -0.010 0.000 0.938 14 V CB 0.460 32.278 31.823 -0.009 0.000 1.139 14 V HN 0.632 nan 8.190 nan 0.000 0.490 15 D N 6.400 126.792 120.400 -0.012 0.000 2.277 15 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 15 D C -1.682 174.608 176.300 -0.017 0.000 1.134 15 D CA -1.428 52.561 54.000 -0.017 0.000 0.863 15 D CB 2.635 43.428 40.800 -0.012 0.000 1.143 15 D HN 0.320 nan 8.370 nan 0.000 0.458 16 P HA -0.068 nan 4.420 nan 0.000 0.221 16 P C 1.518 178.808 177.300 -0.016 0.000 1.150 16 P CA 0.162 63.246 63.100 -0.026 0.000 0.800 16 P CB 0.334 32.006 31.700 -0.048 0.000 0.787 17 L N 0.230 121.443 121.223 -0.017 0.000 2.017 17 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 17 L C 1.880 178.755 176.870 0.009 0.000 1.073 17 L CA 2.507 57.346 54.840 -0.003 0.000 0.745 17 L CB -1.723 40.334 42.059 -0.004 0.000 0.894 17 L HN -0.011 nan 8.230 nan 0.000 0.432 18 T N -3.655 110.904 114.554 0.009 0.000 2.951 18 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 18 T C 1.672 176.382 174.700 0.017 0.000 1.073 18 T CA 1.381 63.491 62.100 0.016 0.000 1.134 18 T CB -1.005 67.872 68.868 0.015 0.000 0.884 18 T HN 0.402 nan 8.240 nan 0.000 0.479 19 T N 1.430 115.990 114.554 0.010 0.000 2.788 19 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 19 T C 1.973 176.682 174.700 0.016 0.000 1.044 19 T CA 0.730 62.836 62.100 0.011 0.000 1.139 19 T CB -0.415 68.456 68.868 0.004 0.000 0.867 19 T HN 0.221 nan 8.240 nan 0.000 0.454 20 V N 0.500 120.424 119.914 0.017 0.000 3.174 20 V HA 0.143 4.263 4.120 -0.000 0.000 0.254 20 V C 2.406 178.516 176.094 0.026 0.000 1.120 20 V CA 0.630 62.944 62.300 0.024 0.000 1.114 20 V CB -0.288 31.552 31.823 0.027 0.000 0.756 20 V HN 0.289 nan 8.190 nan 0.000 0.467 21 R N -0.217 120.299 120.500 0.027 0.000 2.090 21 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 21 R C 1.896 178.226 176.300 0.050 0.000 1.110 21 R CA 1.104 57.225 56.100 0.035 0.000 0.973 21 R CB -0.038 30.287 30.300 0.043 0.000 0.869 21 R HN 0.412 nan 8.270 nan 0.000 0.440 22 E N 0.138 120.364 120.200 0.044 0.000 2.494 22 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 22 E C 1.278 177.900 176.600 0.036 0.000 1.074 22 E CA 0.244 56.670 56.400 0.044 0.000 0.867 22 E CB 0.483 30.204 29.700 0.036 0.000 0.924 22 E HN 0.293 nan 8.360 nan 0.000 0.502 23 Q N -1.112 118.708 119.800 0.033 0.000 2.402 23 Q HA 0.034 4.374 4.340 -0.000 0.000 0.231 23 Q C 1.939 177.956 176.000 0.029 0.000 0.888 23 Q CA 0.119 55.939 55.803 0.029 0.000 0.938 23 Q CB 0.337 29.091 28.738 0.027 0.000 1.086 23 Q HN 0.305 nan 8.270 nan 0.000 0.543 24 c N 0.943 119.561 118.600 0.029 0.000 2.457 24 c HA -0.045 4.525 4.570 -0.000 0.000 0.278 24 c C 2.362 176.468 174.090 0.027 0.000 1.309 24 c CA 0.695 57.035 56.329 0.018 0.000 1.735 24 c CB -0.340 42.169 42.510 -0.001 0.000 1.992 24 c HN 0.511 nan 8.230 nan 0.000 0.493 25 E N 0.518 120.752 120.200 0.055 0.000 2.153 25 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 25 E C 2.078 178.712 176.600 0.056 0.000 0.988 25 E CA 1.017 57.468 56.400 0.085 0.000 0.811 25 E CB -0.162 29.605 29.700 0.110 0.000 0.746 25 E HN 0.637 nan 8.360 nan 0.000 0.466 26 Q N -0.500 119.323 119.800 0.040 0.000 2.515 26 Q HA 0.020 4.360 4.340 -0.000 0.000 0.212 26 Q C -0.158 175.854 176.000 0.020 0.000 0.970 26 Q CA -0.025 55.795 55.803 0.028 0.000 0.941 26 Q CB 0.202 28.954 28.738 0.024 0.000 0.998 26 Q HN 0.206 nan 8.270 nan 0.000 0.518 27 L N 0.474 121.707 121.223 0.017 0.000 2.357 27 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 27 L C 1.514 178.386 176.870 0.004 0.000 1.080 27 L CA 0.076 54.919 54.840 0.004 0.000 0.803 27 L CB 0.911 42.966 42.059 -0.007 0.000 1.174 27 L HN -0.016 nan 8.230 nan 0.000 0.443 28 E N 1.626 121.824 120.200 -0.004 0.000 2.065 28 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 28 E C 1.619 178.218 176.600 -0.001 0.000 1.016 28 E CA 1.927 58.325 56.400 -0.003 0.000 0.818 28 E CB 0.186 29.879 29.700 -0.010 0.000 0.749 28 E HN 0.489 nan 8.360 nan 0.000 0.453 29 K N -0.356 120.036 120.400 -0.014 0.000 2.155 29 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 29 K C 2.066 178.674 176.600 0.014 0.000 1.052 29 K CA 0.813 57.093 56.287 -0.012 0.000 0.948 29 K CB -0.099 32.374 32.500 -0.046 0.000 0.728 29 K HN 0.118 nan 8.250 nan 0.000 0.448 30 C N -0.011 119.302 119.300 0.021 0.000 2.481 30 C HA 0.046 4.506 4.460 -0.000 0.000 0.275 30 C C 2.210 177.265 174.990 0.108 0.000 1.419 30 C CA 0.075 59.136 59.018 0.071 0.000 1.773 30 C CB -0.502 27.270 27.740 0.053 0.000 1.862 30 C HN 0.266 nan 8.230 nan 0.000 0.530 31 V N 0.810 120.762 119.914 0.064 0.000 2.295 31 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 31 V C 2.535 178.660 176.094 0.052 0.000 1.049 31 V CA 1.730 64.062 62.300 0.053 0.000 1.024 31 V CB -0.570 31.271 31.823 0.030 0.000 0.648 31 V HN 0.506 nan 8.190 nan 0.000 0.447 32 K N -0.142 120.287 120.400 0.049 0.000 2.217 32 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 32 K C 2.295 178.936 176.600 0.069 0.000 1.051 32 K CA 1.160 57.474 56.287 0.045 0.000 0.952 32 K CB -0.294 32.227 32.500 0.035 0.000 0.736 32 K HN 0.477 nan 8.250 nan 0.000 0.453 33 A N 1.438 124.329 122.820 0.117 0.000 1.883 33 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 33 A C 2.123 179.802 177.584 0.159 0.000 1.186 33 A CA 1.463 53.620 52.037 0.200 0.000 0.624 33 A CB -0.395 18.806 19.000 0.334 0.000 0.822 33 A HN 0.200 nan 8.150 nan 0.000 0.444 34 R N -0.644 119.902 120.500 0.077 0.000 2.148 34 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 34 R C 2.033 178.289 176.300 -0.074 0.000 1.088 34 R CA 1.063 57.090 56.100 -0.123 0.000 0.985 34 R CB -0.134 30.073 30.300 -0.155 0.000 0.880 34 R HN 0.682 nan 8.270 nan 0.000 0.451 35 E N -0.238 119.952 120.200 -0.016 0.000 2.106 35 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 35 E C 1.916 178.510 176.600 -0.011 0.000 0.984 35 E CA 0.803 57.195 56.400 -0.013 0.000 0.806 35 E CB 0.100 29.802 29.700 0.003 0.000 0.750 35 E HN 0.203 nan 8.360 nan 0.000 0.458 36 R N 0.418 120.920 120.500 0.003 0.000 2.153 36 R HA -0.065 4.275 4.340 -0.000 0.000 0.218 36 R C 2.404 178.702 176.300 -0.003 0.000 1.072 36 R CA 0.250 56.354 56.100 0.007 0.000 0.990 36 R CB -0.026 30.289 30.300 0.025 0.000 0.889 36 R HN 0.117 nan 8.270 nan 0.000 0.452 37 L N 1.223 122.433 121.223 -0.020 0.000 2.056 37 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 37 L C 1.685 178.522 176.870 -0.054 0.000 1.078 37 L CA 1.878 56.692 54.840 -0.045 0.000 0.749 37 L CB -0.255 41.740 42.059 -0.107 0.000 0.901 37 L HN 0.015 nan 8.230 nan 0.000 0.433 38 E N -0.591 119.572 120.200 -0.062 0.000 2.106 38 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 38 E C 2.202 178.783 176.600 -0.031 0.000 0.984 38 E CA 1.367 57.735 56.400 -0.052 0.000 0.806 38 E CB -0.214 29.454 29.700 -0.053 0.000 0.750 38 E HN 0.473 nan 8.360 nan 0.000 0.458 39 L N -0.282 120.928 121.223 -0.022 0.000 2.083 39 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 39 L C 2.357 179.220 176.870 -0.011 0.000 1.083 39 L CA 0.995 55.827 54.840 -0.013 0.000 0.752 39 L CB -0.182 41.873 42.059 -0.007 0.000 0.899 39 L HN 0.341 nan 8.230 nan 0.000 0.433 40 c N -0.598 117.995 118.600 -0.012 0.000 2.446 40 c HA -0.104 4.466 4.570 -0.000 0.000 0.279 40 c C 2.423 176.505 174.090 -0.013 0.000 1.366 40 c CA 0.453 56.776 56.329 -0.009 0.000 1.763 40 c CB -0.830 41.677 42.510 -0.005 0.000 1.929 40 c HN 0.534 nan 8.230 nan 0.000 0.509 41 D N 0.620 121.007 120.400 -0.021 0.000 2.097 41 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 41 D C 2.106 178.395 176.300 -0.018 0.000 0.989 41 D CA 1.266 55.252 54.000 -0.024 0.000 0.827 41 D CB -0.336 40.443 40.800 -0.035 0.000 0.966 41 D HN 0.570 nan 8.370 nan 0.000 0.456 42 E N 0.713 120.903 120.200 -0.017 0.000 2.106 42 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 42 E C 2.140 178.734 176.600 -0.009 0.000 0.984 42 E CA 0.372 56.765 56.400 -0.013 0.000 0.806 42 E CB -0.308 29.384 29.700 -0.012 0.000 0.750 42 E HN 0.260 nan 8.360 nan 0.000 0.458 43 R N 0.556 121.051 120.500 -0.008 0.000 2.081 43 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 43 R C 2.246 178.543 176.300 -0.005 0.000 1.131 43 R CA 1.057 57.154 56.100 -0.006 0.000 0.960 43 R CB -0.026 30.271 30.300 -0.004 0.000 0.856 43 R HN 0.009 nan 8.270 nan 0.000 0.436 44 V N -0.393 119.517 119.914 -0.006 0.000 2.535 44 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 44 V C 1.980 178.071 176.094 -0.005 0.000 1.045 44 V CA 1.730 64.028 62.300 -0.005 0.000 1.058 44 V CB 0.297 32.117 31.823 -0.005 0.000 0.689 44 V HN 0.351 nan 8.190 nan 0.000 0.461 45 S N 0.110 115.805 115.700 -0.007 0.000 2.368 45 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 45 S C 2.210 176.807 174.600 -0.006 0.000 1.029 45 S CA 1.635 59.831 58.200 -0.007 0.000 0.988 45 S CB -0.243 62.951 63.200 -0.009 0.000 0.838 45 S HN 0.587 nan 8.310 nan 0.000 0.462 46 S N 1.117 116.813 115.700 -0.005 0.000 2.368 46 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 46 S C 1.108 175.706 174.600 -0.003 0.000 1.030 46 S CA 0.910 59.108 58.200 -0.004 0.000 0.999 46 S CB -0.088 63.109 63.200 -0.004 0.000 0.844 46 S HN 0.345 nan 8.310 nan 0.000 0.459 47 R N 1.484 121.982 120.500 -0.003 0.000 2.615 47 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 47 R C 0.825 177.124 176.300 -0.002 0.000 1.081 47 R CA 0.398 56.497 56.100 -0.002 0.000 1.154 47 R CB 0.784 31.083 30.300 -0.002 0.000 1.063 47 R HN 0.418 nan 8.270 nan 0.000 0.519 48 S N -0.977 114.722 115.700 -0.002 0.000 2.847 48 S HA 0.083 4.553 4.470 -0.000 0.000 0.254 48 S C 0.809 175.409 174.600 -0.001 0.000 1.039 48 S CA -0.521 57.678 58.200 -0.001 0.000 1.113 48 S CB 0.698 63.897 63.200 -0.001 0.000 1.092 48 S HN 0.579 nan 8.310 nan 0.000 0.620 49 Q N 0.980 120.780 119.800 -0.001 0.000 2.210 49 Q HA 0.212 4.552 4.340 -0.000 0.000 0.252 49 Q C 0.265 176.265 176.000 0.000 0.000 0.811 49 Q CA 0.304 56.107 55.803 -0.000 0.000 0.953 49 Q CB 1.167 29.905 28.738 -0.000 0.000 1.136 49 Q HN 0.512 nan 8.270 nan 0.000 0.491 50 T N 0.305 114.859 114.554 -0.000 0.000 2.900 50 T HA 0.031 4.381 4.350 -0.000 0.000 0.307 50 T C 0.652 175.353 174.700 0.001 0.000 1.065 50 T CA 0.512 62.612 62.100 0.000 0.000 1.105 50 T CB 0.682 69.550 68.868 0.000 0.000 0.979 50 T HN 0.176 nan 8.240 nan 0.000 0.544 51 E N 0.961 121.161 120.200 0.001 0.000 2.562 51 E HA 0.092 4.442 4.350 -0.000 0.000 0.214 51 E C 0.071 176.672 176.600 0.002 0.000 0.979 51 E CA -0.129 56.272 56.400 0.002 0.000 1.002 51 E CB 0.469 30.170 29.700 0.002 0.000 1.048 51 E HN 0.644 nan 8.360 nan 0.000 0.488 52 E N 2.710 122.911 120.200 0.002 0.000 2.003 52 E HA 0.008 4.358 4.350 -0.000 0.000 0.279 52 E C -0.812 175.790 176.600 0.003 0.000 1.132 52 E CA -0.019 56.383 56.400 0.003 0.000 0.888 52 E CB 0.253 29.954 29.700 0.003 0.000 1.056 52 E HN 0.078 nan 8.360 nan 0.000 0.399 53 D N 2.878 123.280 120.400 0.004 0.000 2.487 53 D HA 0.208 4.848 4.640 -0.000 0.000 0.262 53 D C -0.064 176.240 176.300 0.007 0.000 1.130 53 D CA -0.601 53.402 54.000 0.005 0.000 1.038 53 D CB 1.173 41.977 40.800 0.006 0.000 1.142 53 D HN 0.400 nan 8.370 nan 0.000 0.575 54 c N 0.682 119.287 118.600 0.008 0.000 2.422 54 c HA 0.202 4.772 4.570 -0.000 0.000 0.301 54 c C 1.815 175.917 174.090 0.019 0.000 1.444 54 c CA -0.423 55.913 56.329 0.011 0.000 1.771 54 c CB -1.499 41.013 42.510 0.003 0.000 2.834 54 c HN 0.560 nan 8.230 nan 0.000 0.545 55 T N -0.034 114.532 114.554 0.021 0.000 2.821 55 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 55 T C 1.897 176.620 174.700 0.040 0.000 1.046 55 T CA 1.240 63.358 62.100 0.030 0.000 1.139 55 T CB 0.062 68.945 68.868 0.024 0.000 0.871 55 T HN 0.657 nan 8.240 nan 0.000 0.454 56 E N 1.038 121.258 120.200 0.033 0.000 2.031 56 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 56 E C 2.147 178.780 176.600 0.054 0.000 0.994 56 E CA 1.272 57.694 56.400 0.036 0.000 0.800 56 E CB -0.011 29.703 29.700 0.024 0.000 0.752 56 E HN 0.429 nan 8.360 nan 0.000 0.447 57 E N 0.572 120.802 120.200 0.050 0.000 2.153 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 57 E C 1.922 178.584 176.600 0.104 0.000 0.988 57 E CA 0.464 56.901 56.400 0.062 0.000 0.811 57 E CB -0.141 29.579 29.700 0.032 0.000 0.746 57 E HN 0.157 nan 8.360 nan 0.000 0.466 58 L N -0.067 121.217 121.223 0.102 0.000 2.027 58 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 58 L C 1.920 178.933 176.870 0.239 0.000 1.074 58 L CA 1.349 56.291 54.840 0.169 0.000 0.745 58 L CB -0.159 41.969 42.059 0.115 0.000 0.898 58 L HN 0.158 nan 8.230 nan 0.000 0.433 59 L N -0.866 120.445 121.223 0.147 0.000 2.083 59 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 59 L C 2.214 179.166 176.870 0.137 0.000 1.083 59 L CA 1.325 56.237 54.840 0.120 0.000 0.752 59 L CB -0.867 41.234 42.059 0.070 0.000 0.899 59 L HN 0.344 nan 8.230 nan 0.000 0.433 60 D N -0.186 120.300 120.400 0.143 0.000 2.144 60 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 60 D C 1.954 178.368 176.300 0.191 0.000 0.984 60 D CA 1.490 55.584 54.000 0.156 0.000 0.834 60 D CB -0.044 40.831 40.800 0.125 0.000 0.955 60 D HN 0.326 nan 8.370 nan 0.000 0.465 61 F N 1.543 121.533 119.950 0.067 0.000 2.128 61 F HA -0.082 4.445 4.527 -0.000 0.000 0.295 61 F C 2.136 177.968 175.800 0.054 0.000 1.100 61 F CA 0.882 58.911 58.000 0.049 0.000 1.260 61 F CB -0.494 38.526 39.000 0.033 0.000 1.009 61 F HN -0.191 nan 8.300 nan 0.000 0.476 62 L N 0.036 121.102 121.223 -0.262 0.000 2.083 62 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 62 L C 2.596 179.357 176.870 -0.181 0.000 1.083 62 L CA 1.806 56.443 54.840 -0.339 0.000 0.752 62 L CB -1.034 40.999 42.059 -0.042 0.000 0.899 62 L HN 0.331 nan 8.230 nan 0.000 0.433 63 H N -0.095 118.909 119.070 -0.110 0.000 2.326 63 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 63 H C 2.111 177.421 175.328 -0.030 0.000 1.081 63 H CA 1.619 57.641 56.048 -0.044 0.000 1.334 63 H CB -0.009 29.754 29.762 0.001 0.000 1.385 63 H HN 0.239 nan 8.280 nan 0.000 0.504 64 A N 1.214 123.885 122.820 -0.247 0.000 1.969 64 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 64 A C 2.469 179.913 177.584 -0.234 0.000 1.169 64 A CA 1.275 53.160 52.037 -0.253 0.000 0.635 64 A CB -0.542 18.398 19.000 -0.099 0.000 0.810 64 A HN 0.385 nan 8.150 nan 0.000 0.445 65 R N 0.139 120.444 120.500 -0.325 0.000 2.061 65 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 65 R C 1.109 177.296 176.300 -0.188 0.000 1.140 65 R CA 1.850 57.750 56.100 -0.333 0.000 0.940 65 R CB -0.556 29.346 30.300 -0.663 0.000 0.839 65 R HN 0.506 nan 8.270 nan 0.000 0.429 66 D N -0.628 119.665 120.400 -0.177 0.000 2.347 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.215 66 D C 1.718 177.982 176.300 -0.060 0.000 0.976 66 D CA 0.481 54.425 54.000 -0.094 0.000 0.884 66 D CB -0.173 40.581 40.800 -0.076 0.000 0.915 66 D HN 0.339 nan 8.370 nan 0.000 0.526 67 H N 0.666 119.622 119.070 -0.191 0.000 2.387 67 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 67 H C 2.247 177.512 175.328 -0.105 0.000 1.090 67 H CA 1.023 56.966 56.048 -0.175 0.000 1.332 67 H CB -0.194 29.394 29.762 -0.290 0.000 1.386 67 H HN 0.213 nan 8.280 nan 0.000 0.516 68 c N -0.025 118.617 118.600 0.070 0.000 2.492 68 c HA 0.031 4.601 4.570 -0.000 0.000 0.279 68 c C 2.812 176.947 174.090 0.075 0.000 1.335 68 c CA 0.637 56.998 56.329 0.053 0.000 1.734 68 c CB -1.077 41.430 42.510 -0.005 0.000 2.027 68 c HN 0.303 nan 8.230 nan 0.000 0.496 69 V N 2.321 122.256 119.914 0.036 0.000 2.287 69 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 69 V C 3.131 179.274 176.094 0.082 0.000 1.053 69 V CA 2.437 64.763 62.300 0.045 0.000 1.027 69 V CB -1.489 30.343 31.823 0.014 0.000 0.646 69 V HN 0.705 nan 8.190 nan 0.000 0.447 70 A N -1.351 121.510 122.820 0.068 0.000 1.972 70 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 70 A C 2.227 179.865 177.584 0.091 0.000 1.169 70 A CA 1.811 53.887 52.037 0.065 0.000 0.635 70 A CB -0.904 18.089 19.000 -0.012 0.000 0.810 70 A HN 0.712 nan 8.150 nan 0.000 0.446 71 H N -0.902 118.177 119.070 0.014 0.000 2.491 71 H HA -0.026 4.530 4.556 -0.000 0.000 0.290 71 H C 1.500 176.850 175.328 0.036 0.000 1.050 71 H CA 1.707 57.765 56.048 0.018 0.000 1.309 71 H CB 0.300 30.081 29.762 0.033 0.000 1.392 71 H HN 0.464 nan 8.280 nan 0.000 0.554 72 K N -0.477 119.969 120.400 0.076 0.000 2.380 72 K HA 0.072 4.392 4.320 -0.000 0.000 0.200 72 K C 2.010 178.657 176.600 0.078 0.000 1.201 72 K CA -0.240 56.073 56.287 0.042 0.000 0.916 72 K CB 0.188 32.729 32.500 0.069 0.000 1.187 72 K HN -0.034 nan 8.250 nan 0.000 0.498 73 L N 0.587 121.886 121.223 0.126 0.000 2.113 73 L HA -0.242 4.098 4.340 -0.000 0.000 0.221 73 L C 1.354 178.299 176.870 0.125 0.000 1.084 73 L CA 2.089 57.012 54.840 0.139 0.000 0.787 73 L CB -0.419 41.765 42.059 0.209 0.000 0.893 73 L HN 0.193 nan 8.230 nan 0.000 0.440 74 F N -0.424 119.508 119.950 -0.030 0.000 2.789 74 F HA -0.009 4.518 4.527 0.000 0.000 0.300 74 F C 2.082 177.863 175.800 -0.032 0.000 1.132 74 F CA 0.313 58.295 58.000 -0.029 0.000 1.404 74 F CB -0.536 38.445 39.000 -0.032 0.000 1.114 74 F HN 0.194 nan 8.300 nan 0.000 0.584 75 N N -0.118 118.647 118.700 0.108 0.000 2.149 75 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 75 N C 1.824 177.346 175.510 0.020 0.000 1.019 75 N CA 1.845 54.923 53.050 0.047 0.000 0.857 75 N CB -0.072 38.426 38.487 0.019 0.000 0.997 75 N HN 0.203 nan 8.380 nan 0.000 0.426 76 S N -1.490 114.209 115.700 -0.003 0.000 2.578 76 S HA 0.260 4.730 4.470 -0.000 0.000 0.228 76 S C 0.376 174.948 174.600 -0.046 0.000 1.022 76 S CA -0.495 57.693 58.200 -0.019 0.000 0.967 76 S CB 0.145 63.334 63.200 -0.019 0.000 0.914 76 S HN 0.011 nan 8.310 nan 0.000 0.515 77 L N 2.264 123.437 121.223 -0.084 0.000 2.461 77 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 77 L C 0.772 177.585 176.870 -0.094 0.000 1.197 77 L CA 0.053 54.807 54.840 -0.143 0.000 0.836 77 L CB 0.403 42.268 42.059 -0.323 0.000 1.105 77 L HN 0.231 nan 8.230 nan 0.000 0.477 78 K N 0.000 120.349 120.400 -0.085 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.258 56.287 -0.047 0.000 0.838 78 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543