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_U DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTIR EHcEQTEKCV KARERLELcD ARVSSRSHTE EQcTEELFDF DATA SEQUENCE LHARDHcVAH KLFNKLK 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 56.398 56.400 -0.002 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 13 L N -0.258 120.962 121.223 -0.005 0.000 2.403 13 L HA 0.835 5.175 4.340 -0.000 0.000 0.253 13 L C -1.132 175.734 176.870 -0.007 0.000 1.045 13 L CA -1.026 53.810 54.840 -0.007 0.000 0.845 13 L CB 2.039 44.092 42.059 -0.009 0.000 1.447 13 L HN 0.032 nan 8.230 nan 0.000 0.411 14 V N 0.840 120.748 119.914 -0.009 0.000 2.417 14 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 14 V C -0.584 175.501 176.094 -0.015 0.000 1.024 14 V CA -0.248 62.047 62.300 -0.009 0.000 0.861 14 V CB 1.263 33.083 31.823 -0.005 0.000 0.985 14 V HN 0.788 nan 8.190 nan 0.000 0.436 15 D N 8.161 128.551 120.400 -0.015 0.000 2.348 15 D HA 0.141 4.781 4.640 -0.000 0.000 0.259 15 D C -0.928 175.356 176.300 -0.027 0.000 1.296 15 D CA -1.957 52.028 54.000 -0.025 0.000 0.931 15 D CB 1.500 42.288 40.800 -0.021 0.000 1.067 15 D HN 0.266 nan 8.370 nan 0.000 0.503 16 P HA -0.254 nan 4.420 nan 0.000 0.219 16 P C 1.540 178.821 177.300 -0.032 0.000 1.147 16 P CA 0.540 63.617 63.100 -0.039 0.000 0.821 16 P CB 0.315 31.981 31.700 -0.057 0.000 0.771 17 L N 0.939 122.142 121.223 -0.034 0.000 1.961 17 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 17 L C 2.505 179.379 176.870 0.006 0.000 1.072 17 L CA 3.125 57.954 54.840 -0.019 0.000 0.749 17 L CB -1.963 40.082 42.059 -0.022 0.000 0.889 17 L HN 0.047 nan 8.230 nan 0.000 0.432 18 T N -4.773 109.787 114.554 0.010 0.000 2.897 18 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 18 T C 1.797 176.516 174.700 0.031 0.000 1.084 18 T CA 1.801 63.916 62.100 0.025 0.000 1.123 18 T CB -1.113 67.767 68.868 0.020 0.000 0.865 18 T HN 0.404 nan 8.240 nan 0.000 0.496 19 T N 1.485 116.052 114.554 0.021 0.000 2.812 19 T HA 0.227 4.577 4.350 -0.000 0.000 0.264 19 T C 1.756 176.483 174.700 0.046 0.000 1.042 19 T CA 0.962 63.078 62.100 0.026 0.000 1.140 19 T CB -0.314 68.556 68.868 0.005 0.000 0.870 19 T HN 0.478 nan 8.240 nan 0.000 0.445 20 I N 0.141 120.732 120.570 0.034 0.000 3.030 20 I HA 0.064 4.234 4.170 -0.000 0.000 0.270 20 I C 2.512 178.686 176.117 0.096 0.000 1.211 20 I CA 0.524 61.858 61.300 0.056 0.000 1.479 20 I CB -0.223 37.783 38.000 0.010 0.000 1.105 20 I HN 0.038 nan 8.210 nan 0.000 0.447 21 R N 0.909 121.452 120.500 0.071 0.000 2.148 21 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 21 R C 1.913 178.272 176.300 0.098 0.000 1.103 21 R CA 1.095 57.240 56.100 0.076 0.000 0.983 21 R CB -0.090 30.252 30.300 0.068 0.000 0.874 21 R HN 0.477 nan 8.270 nan 0.000 0.451 22 E N -0.464 119.795 120.200 0.098 0.000 2.004 22 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 22 E C 1.810 178.474 176.600 0.107 0.000 0.987 22 E CA 1.232 57.690 56.400 0.095 0.000 0.822 22 E CB -0.262 29.487 29.700 0.082 0.000 0.779 22 E HN 0.366 nan 8.360 nan 0.000 0.458 23 H N 0.347 119.432 119.070 0.026 0.000 2.330 23 H HA -0.244 4.312 4.556 -0.000 0.000 0.290 23 H C 2.057 177.396 175.328 0.018 0.000 1.111 23 H CA 2.392 58.451 56.048 0.018 0.000 1.226 23 H CB -0.403 29.365 29.762 0.010 0.000 1.355 23 H HN 0.194 nan 8.280 nan 0.000 0.485 24 c N 0.744 119.402 118.600 0.097 0.000 2.446 24 c HA -0.078 4.492 4.570 -0.000 0.000 0.277 24 c C 2.335 176.419 174.090 -0.010 0.000 1.275 24 c CA 1.123 57.465 56.329 0.020 0.000 1.727 24 c CB -0.774 41.768 42.510 0.054 0.000 2.010 24 c HN 0.695 nan 8.230 nan 0.000 0.486 25 E N 0.366 120.597 120.200 0.051 0.000 2.501 25 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 25 E C 1.999 178.635 176.600 0.061 0.000 1.072 25 E CA 0.632 57.104 56.400 0.120 0.000 0.885 25 E CB -0.072 29.738 29.700 0.182 0.000 0.813 25 E HN 0.702 nan 8.360 nan 0.000 0.556 26 Q N -0.334 119.448 119.800 -0.031 0.000 2.349 26 Q HA 0.036 4.376 4.340 -0.000 0.000 0.209 26 Q C 0.821 176.783 176.000 -0.063 0.000 0.920 26 Q CA 0.396 56.161 55.803 -0.063 0.000 0.901 26 Q CB 0.131 28.784 28.738 -0.142 0.000 1.021 26 Q HN 0.129 nan 8.270 nan 0.000 0.519 27 T N 2.326 116.833 114.554 -0.080 0.000 2.939 27 T HA -0.099 4.251 4.350 -0.000 0.000 0.312 27 T C 1.332 176.023 174.700 -0.015 0.000 1.064 27 T CA 0.378 62.444 62.100 -0.057 0.000 1.136 27 T CB 0.832 69.668 68.868 -0.052 0.000 1.035 27 T HN 0.298 nan 8.240 nan 0.000 0.538 28 E N 2.847 123.039 120.200 -0.013 0.000 2.033 28 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 28 E C 1.977 178.590 176.600 0.022 0.000 1.011 28 E CA 1.610 58.012 56.400 0.004 0.000 0.815 28 E CB -0.009 29.690 29.700 -0.001 0.000 0.755 28 E HN 0.557 nan 8.360 nan 0.000 0.451 29 K N -0.048 120.362 120.400 0.016 0.000 2.071 29 K HA -0.275 4.045 4.320 -0.000 0.000 0.217 29 K C 2.356 178.993 176.600 0.062 0.000 1.054 29 K CA 1.974 58.278 56.287 0.028 0.000 0.937 29 K CB -0.524 31.987 32.500 0.018 0.000 0.719 29 K HN 0.362 nan 8.250 nan 0.000 0.454 30 C N 0.205 119.545 119.300 0.067 0.000 2.418 30 C HA -0.127 4.333 4.460 -0.000 0.000 0.280 30 C C 2.768 177.896 174.990 0.230 0.000 1.223 30 C CA 0.684 59.795 59.018 0.155 0.000 1.736 30 C CB -0.968 26.850 27.740 0.130 0.000 2.056 30 C HN 0.288 nan 8.230 nan 0.000 0.459 31 V N 1.415 121.410 119.914 0.135 0.000 2.282 31 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 31 V C 2.523 178.662 176.094 0.076 0.000 1.057 31 V CA 2.048 64.404 62.300 0.092 0.000 1.032 31 V CB -0.808 31.042 31.823 0.045 0.000 0.645 31 V HN 0.543 nan 8.190 nan 0.000 0.447 32 K N -0.006 120.433 120.400 0.065 0.000 2.089 32 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 32 K C 2.233 178.873 176.600 0.066 0.000 1.048 32 K CA 1.835 58.152 56.287 0.050 0.000 0.926 32 K CB -0.397 32.127 32.500 0.039 0.000 0.714 32 K HN 0.534 nan 8.250 nan 0.000 0.448 33 A N 1.088 123.978 122.820 0.117 0.000 1.935 33 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 33 A C 1.993 179.660 177.584 0.138 0.000 1.178 33 A CA 1.096 53.222 52.037 0.150 0.000 0.640 33 A CB -0.288 18.845 19.000 0.221 0.000 0.825 33 A HN 0.180 nan 8.150 nan 0.000 0.447 34 R N 0.845 121.437 120.500 0.152 0.000 2.096 34 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 34 R C 1.921 178.166 176.300 -0.092 0.000 1.139 34 R CA 2.381 58.426 56.100 -0.092 0.000 0.952 34 R CB -0.712 29.549 30.300 -0.066 0.000 0.854 34 R HN 0.648 nan 8.270 nan 0.000 0.436 35 E N 0.040 120.225 120.200 -0.025 0.000 2.031 35 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 35 E C 2.038 178.623 176.600 -0.025 0.000 0.994 35 E CA 1.200 57.584 56.400 -0.028 0.000 0.800 35 E CB -0.044 29.651 29.700 -0.008 0.000 0.752 35 E HN 0.372 nan 8.360 nan 0.000 0.447 36 R N 0.168 120.666 120.500 -0.004 0.000 2.133 36 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 36 R C 2.542 178.832 176.300 -0.017 0.000 1.151 36 R CA 1.518 57.617 56.100 -0.001 0.000 0.971 36 R CB -0.471 29.840 30.300 0.019 0.000 0.866 36 R HN 0.237 nan 8.270 nan 0.000 0.447 37 L N 1.378 122.581 121.223 -0.033 0.000 1.988 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 37 L C 1.959 178.787 176.870 -0.070 0.000 1.071 37 L CA 1.819 56.624 54.840 -0.059 0.000 0.744 37 L CB -0.522 41.473 42.059 -0.107 0.000 0.893 37 L HN 0.076 nan 8.230 nan 0.000 0.433 38 E N 0.136 120.283 120.200 -0.088 0.000 2.136 38 E HA -0.315 4.035 4.350 -0.000 0.000 0.208 38 E C 2.229 178.798 176.600 -0.051 0.000 1.035 38 E CA 2.295 58.649 56.400 -0.076 0.000 0.838 38 E CB -0.763 28.895 29.700 -0.070 0.000 0.748 38 E HN 0.580 nan 8.360 nan 0.000 0.459 39 L N 0.182 121.381 121.223 -0.040 0.000 2.027 39 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 39 L C 2.984 179.837 176.870 -0.028 0.000 1.074 39 L CA 1.044 55.866 54.840 -0.029 0.000 0.745 39 L CB -0.672 41.375 42.059 -0.021 0.000 0.898 39 L HN 0.282 nan 8.230 nan 0.000 0.433 40 c N 0.700 119.282 118.600 -0.030 0.000 2.413 40 c HA -0.257 4.313 4.570 -0.000 0.000 0.278 40 c C 2.561 176.631 174.090 -0.034 0.000 1.224 40 c CA 1.604 57.915 56.329 -0.030 0.000 1.732 40 c CB -0.674 41.816 42.510 -0.032 0.000 2.050 40 c HN 0.675 nan 8.230 nan 0.000 0.463 41 D N 0.082 120.457 120.400 -0.043 0.000 2.157 41 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 41 D C 2.151 178.431 176.300 -0.034 0.000 1.004 41 D CA 2.450 56.423 54.000 -0.044 0.000 0.854 41 D CB -0.175 40.593 40.800 -0.054 0.000 0.936 41 D HN 0.614 nan 8.370 nan 0.000 0.446 42 A N 0.723 123.524 122.820 -0.032 0.000 1.834 42 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 42 A C 2.193 179.765 177.584 -0.020 0.000 1.203 42 A CA 2.667 54.689 52.037 -0.025 0.000 0.621 42 A CB -1.000 17.986 19.000 -0.023 0.000 0.841 42 A HN 0.479 nan 8.150 nan 0.000 0.446 43 R N -0.464 120.025 120.500 -0.018 0.000 2.117 43 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 43 R C 1.636 177.927 176.300 -0.014 0.000 1.143 43 R CA 2.009 58.101 56.100 -0.014 0.000 0.968 43 R CB -1.043 29.249 30.300 -0.013 0.000 0.863 43 R HN 0.292 nan 8.270 nan 0.000 0.444 44 V N 1.039 120.942 119.914 -0.019 0.000 2.346 44 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 44 V C 2.320 178.404 176.094 -0.016 0.000 1.037 44 V CA 1.936 64.225 62.300 -0.019 0.000 1.029 44 V CB -0.354 31.453 31.823 -0.026 0.000 0.663 44 V HN 0.383 nan 8.190 nan 0.000 0.454 45 S N 1.119 116.809 115.700 -0.018 0.000 2.400 45 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 45 S C 1.571 176.166 174.600 -0.009 0.000 1.025 45 S CA 1.482 59.673 58.200 -0.015 0.000 0.993 45 S CB -0.342 62.847 63.200 -0.018 0.000 0.808 45 S HN 0.746 nan 8.310 nan 0.000 0.478 46 S N 1.206 116.901 115.700 -0.008 0.000 3.266 46 S HA 0.609 5.079 4.470 -0.000 0.000 0.209 46 S C -0.155 174.445 174.600 0.001 0.000 1.409 46 S CA -0.708 57.490 58.200 -0.004 0.000 1.179 46 S CB -0.186 63.010 63.200 -0.006 0.000 1.218 46 S HN 0.313 nan 8.310 nan 0.000 0.514 47 R N 0.040 120.543 120.500 0.005 0.000 4.167 47 R HA 0.335 4.675 4.340 -0.000 0.000 0.253 47 R C -2.068 174.245 176.300 0.021 0.000 1.057 47 R CA 0.189 56.298 56.100 0.014 0.000 1.305 47 R CB 0.558 30.864 30.300 0.009 0.000 1.245 47 R HN 0.167 nan 8.270 nan 0.000 0.550 48 S N 3.063 118.787 115.700 0.040 0.000 2.707 48 S HA 0.559 5.029 4.470 -0.000 0.000 0.312 48 S C -1.560 173.121 174.600 0.134 0.000 1.116 48 S CA -0.237 57.997 58.200 0.057 0.000 1.078 48 S CB 0.445 63.669 63.200 0.040 0.000 0.997 48 S HN 0.748 nan 8.310 nan 0.000 0.477 49 H N 1.504 120.570 119.070 -0.006 0.000 6.343 49 H HA -0.012 4.544 4.556 -0.000 0.000 0.895 49 H C -0.324 175.001 175.328 -0.005 0.000 1.980 49 H CA 0.658 56.703 56.048 -0.004 0.000 1.391 49 H CB -0.987 28.773 29.762 -0.004 0.000 4.728 49 H HN 0.550 nan 8.280 nan 0.000 0.698 50 T N -0.647 113.837 114.554 -0.117 0.000 2.235 50 T HA 0.560 4.910 4.350 -0.000 0.000 0.194 50 T C 0.765 175.385 174.700 -0.133 0.000 0.754 50 T CA 1.408 63.443 62.100 -0.108 0.000 1.547 50 T CB 0.674 69.513 68.868 -0.047 0.000 3.195 50 T HN 0.464 nan 8.240 nan 0.000 0.408 51 E N -0.446 119.705 120.200 -0.081 0.000 1.304 51 E HA -0.002 4.348 4.350 -0.000 0.000 0.219 51 E C -0.144 176.429 176.600 -0.046 0.000 1.059 51 E CA 0.691 57.051 56.400 -0.067 0.000 1.157 51 E CB -1.118 28.539 29.700 -0.073 0.000 4.652 51 E HN 0.609 nan 8.360 nan 0.000 0.696 52 E N 1.154 121.329 120.200 -0.042 0.000 2.459 52 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 52 E C -0.561 176.017 176.600 -0.036 0.000 1.055 52 E CA 0.813 57.193 56.400 -0.034 0.000 0.957 52 E CB 0.374 30.055 29.700 -0.030 0.000 0.952 52 E HN 0.263 nan 8.360 nan 0.000 0.448 53 Q N 1.688 121.465 119.800 -0.040 0.000 2.416 53 Q HA 0.346 4.686 4.340 -0.000 0.000 0.281 53 Q C -1.081 174.881 176.000 -0.063 0.000 1.067 53 Q CA -0.911 54.861 55.803 -0.051 0.000 0.809 53 Q CB 2.000 30.705 28.738 -0.054 0.000 1.418 53 Q HN 0.558 nan 8.270 nan 0.000 0.411 54 c N 1.645 120.198 118.600 -0.079 0.000 2.404 54 c HA 0.132 4.702 4.570 -0.000 0.000 0.325 54 c C 1.671 175.672 174.090 -0.147 0.000 1.363 54 c CA -0.082 56.194 56.329 -0.087 0.000 1.775 54 c CB -1.490 40.978 42.510 -0.071 0.000 2.254 54 c HN 0.857 nan 8.230 nan 0.000 0.568 55 T N 0.733 115.164 114.554 -0.206 0.000 2.588 55 T HA -0.211 4.139 4.350 -0.000 0.000 0.261 55 T C 1.789 176.218 174.700 -0.451 0.000 1.069 55 T CA 1.624 63.463 62.100 -0.434 0.000 1.172 55 T CB -0.175 68.441 68.868 -0.420 0.000 0.863 55 T HN 0.724 nan 8.240 nan 0.000 0.408 56 E N 1.054 121.135 120.200 -0.198 0.000 2.072 56 E HA -0.344 4.006 4.350 -0.000 0.000 0.218 56 E C 2.106 178.724 176.600 0.031 0.000 1.051 56 E CA 2.135 58.534 56.400 -0.001 0.000 0.880 56 E CB -0.173 29.546 29.700 0.032 0.000 0.783 56 E HN 0.465 nan 8.360 nan 0.000 0.473 57 E N 0.391 120.593 120.200 0.003 0.000 2.108 57 E HA -0.241 4.109 4.350 -0.000 0.000 0.203 57 E C 1.946 178.596 176.600 0.084 0.000 1.022 57 E CA 1.498 57.921 56.400 0.038 0.000 0.823 57 E CB -0.432 29.268 29.700 0.001 0.000 0.744 57 E HN 0.312 nan 8.360 nan 0.000 0.456 58 L N -0.080 121.147 121.223 0.006 0.000 1.989 58 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 58 L C 1.889 178.914 176.870 0.258 0.000 1.071 58 L CA 1.772 56.656 54.840 0.073 0.000 0.749 58 L CB -0.733 41.272 42.059 -0.091 0.000 0.890 58 L HN 0.030 nan 8.230 nan 0.000 0.431 59 F N 0.851 120.887 119.950 0.143 0.000 2.043 59 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 59 F C 2.437 178.338 175.800 0.167 0.000 1.121 59 F CA 1.635 59.719 58.000 0.140 0.000 1.199 59 F CB -1.554 37.511 39.000 0.107 0.000 0.968 59 F HN 0.208 nan 8.300 nan 0.000 0.478 60 D N -0.493 120.118 120.400 0.352 0.000 2.200 60 D HA -0.266 4.374 4.640 -0.000 0.000 0.192 60 D C 2.028 178.459 176.300 0.218 0.000 1.008 60 D CA 1.533 55.658 54.000 0.209 0.000 0.872 60 D CB -0.826 40.061 40.800 0.146 0.000 0.923 60 D HN 0.273 nan 8.370 nan 0.000 0.447 61 F N 0.782 120.816 119.950 0.140 0.000 2.022 61 F HA -0.059 4.468 4.527 -0.000 0.000 0.293 61 F C 2.163 178.057 175.800 0.157 0.000 1.142 61 F CA 1.050 59.120 58.000 0.117 0.000 1.177 61 F CB -0.712 38.336 39.000 0.080 0.000 0.982 61 F HN -0.118 nan 8.300 nan 0.000 0.473 62 L N 0.139 121.358 121.223 -0.007 0.000 2.089 62 L HA -0.339 4.001 4.340 -0.000 0.000 0.213 62 L C 2.737 179.567 176.870 -0.066 0.000 1.079 62 L CA 1.799 56.584 54.840 -0.090 0.000 0.758 62 L CB -1.181 40.999 42.059 0.201 0.000 0.891 62 L HN 0.386 nan 8.230 nan 0.000 0.433 63 H N 0.296 119.345 119.070 -0.036 0.000 2.253 63 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 63 H C 2.147 177.455 175.328 -0.033 0.000 1.074 63 H CA 2.060 58.095 56.048 -0.022 0.000 1.263 63 H CB -0.141 29.626 29.762 0.009 0.000 1.363 63 H HN 0.316 nan 8.280 nan 0.000 0.489 64 A N 1.635 124.572 122.820 0.196 0.000 1.883 64 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 64 A C 2.700 180.275 177.584 -0.014 0.000 1.186 64 A CA 1.847 53.949 52.037 0.109 0.000 0.624 64 A CB -0.758 18.245 19.000 0.005 0.000 0.822 64 A HN 0.524 nan 8.150 nan 0.000 0.444 65 R N -0.342 119.998 120.500 -0.266 0.000 2.147 65 R HA -0.195 4.145 4.340 -0.000 0.000 0.225 65 R C 1.786 178.019 176.300 -0.111 0.000 1.120 65 R CA 2.092 58.009 56.100 -0.305 0.000 0.891 65 R CB -0.672 29.236 30.300 -0.653 0.000 0.822 65 R HN 0.495 nan 8.270 nan 0.000 0.433 66 D N -0.525 119.821 120.400 -0.090 0.000 2.149 66 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 66 D C 1.858 178.196 176.300 0.064 0.000 1.001 66 D CA 1.763 55.759 54.000 -0.007 0.000 0.849 66 D CB -0.588 40.205 40.800 -0.012 0.000 0.939 66 D HN 0.449 nan 8.370 nan 0.000 0.449 67 H N 0.811 119.876 119.070 -0.008 0.000 2.321 67 H HA -0.176 4.380 4.556 -0.000 0.000 0.295 67 H C 2.296 177.686 175.328 0.103 0.000 1.102 67 H CA 1.969 58.045 56.048 0.048 0.000 1.266 67 H CB -0.922 28.897 29.762 0.096 0.000 1.363 67 H HN 0.236 nan 8.280 nan 0.000 0.492 68 c N -0.382 118.129 118.600 -0.149 0.000 2.436 68 c HA -0.127 4.443 4.570 -0.000 0.000 0.277 68 c C 2.973 177.047 174.090 -0.027 0.000 1.241 68 c CA 1.273 57.488 56.329 -0.190 0.000 1.721 68 c CB -1.322 41.123 42.510 -0.108 0.000 2.043 68 c HN 0.509 nan 8.230 nan 0.000 0.472 69 V N 2.115 122.039 119.914 0.016 0.000 2.370 69 V HA -0.258 3.862 4.120 -0.000 0.000 0.252 69 V C 2.931 179.080 176.094 0.091 0.000 1.068 69 V CA 2.423 64.754 62.300 0.052 0.000 1.061 69 V CB -1.587 30.263 31.823 0.045 0.000 0.656 69 V HN 0.740 nan 8.190 nan 0.000 0.455 70 A N -1.324 121.560 122.820 0.108 0.000 1.940 70 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 70 A C 2.136 179.789 177.584 0.114 0.000 1.176 70 A CA 1.928 54.046 52.037 0.134 0.000 0.631 70 A CB -0.826 18.256 19.000 0.138 0.000 0.814 70 A HN 0.702 nan 8.150 nan 0.000 0.446 71 H N -0.783 118.285 119.070 -0.004 0.000 2.457 71 H HA -0.023 4.533 4.556 -0.000 0.000 0.294 71 H C 1.685 177.026 175.328 0.021 0.000 1.064 71 H CA 1.681 57.725 56.048 -0.008 0.000 1.330 71 H CB 0.258 29.982 29.762 -0.063 0.000 1.395 71 H HN 0.571 nan 8.280 nan 0.000 0.541 72 K N -0.418 120.065 120.400 0.138 0.000 2.325 72 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 72 K C 1.866 178.513 176.600 0.079 0.000 1.128 72 K CA -0.111 56.225 56.287 0.081 0.000 0.931 72 K CB -0.037 32.478 32.500 0.025 0.000 1.125 72 K HN -0.107 nan 8.250 nan 0.000 0.487 73 L N 1.736 123.005 121.223 0.077 0.000 2.077 73 L HA -0.257 4.083 4.340 -0.000 0.000 0.231 73 L C 1.739 178.598 176.870 -0.019 0.000 1.100 73 L CA 1.966 56.822 54.840 0.025 0.000 0.819 73 L CB -0.926 41.156 42.059 0.037 0.000 0.913 73 L HN 0.156 nan 8.230 nan 0.000 0.446 74 F N -0.114 119.827 119.950 -0.015 0.000 2.408 74 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 74 F C 2.370 178.160 175.800 -0.018 0.000 1.090 74 F CA 1.240 59.229 58.000 -0.018 0.000 1.427 74 F CB -0.452 38.533 39.000 -0.024 0.000 1.070 74 F HN 0.335 nan 8.300 nan 0.000 0.549 75 N N 0.377 119.145 118.700 0.114 0.000 2.142 75 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 75 N C 1.665 177.184 175.510 0.014 0.000 1.023 75 N CA 1.206 54.291 53.050 0.059 0.000 0.852 75 N CB -0.187 38.322 38.487 0.036 0.000 0.998 75 N HN 0.346 nan 8.380 nan 0.000 0.424 76 K N 0.362 120.751 120.400 -0.017 0.000 2.305 76 K HA 0.113 4.433 4.320 -0.000 0.000 0.199 76 K C 0.725 177.285 176.600 -0.066 0.000 1.047 76 K CA 0.088 56.350 56.287 -0.041 0.000 0.976 76 K CB 0.238 32.709 32.500 -0.048 0.000 0.765 76 K HN 0.085 nan 8.250 nan 0.000 0.474 77 L N 1.763 122.918 121.223 -0.113 0.000 2.453 77 L HA 0.079 4.419 4.340 -0.000 0.000 0.261 77 L C 0.667 177.488 176.870 -0.082 0.000 1.179 77 L CA -0.223 54.525 54.840 -0.154 0.000 0.813 77 L CB 0.528 42.382 42.059 -0.342 0.000 1.110 77 L HN 0.037 nan 8.230 nan 0.000 0.466 78 K N 0.000 120.360 120.400 -0.067 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 78 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543