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 3l72_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 0.000 176.601 176.600 0.002 0.000 1.382 12 E CA 0.000 56.401 56.400 0.002 0.000 0.976 12 E CB 0.000 29.702 29.700 0.004 0.000 0.812 13 L N 2.935 124.159 121.223 0.002 0.000 2.334 13 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 13 L C -0.339 176.533 176.870 0.003 0.000 1.036 13 L CA -1.108 53.732 54.840 0.001 0.000 0.807 13 L CB 1.755 43.813 42.059 -0.002 0.000 1.231 13 L HN 0.326 nan 8.230 nan 0.000 0.438 14 V N 0.684 120.600 119.914 0.003 0.000 2.459 14 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 14 V C -0.466 175.632 176.094 0.006 0.000 1.029 14 V CA -0.624 61.680 62.300 0.007 0.000 0.874 14 V CB 1.771 33.599 31.823 0.008 0.000 0.985 14 V HN 0.601 nan 8.190 nan 0.000 0.438 15 D N 7.418 127.824 120.400 0.011 0.000 2.374 15 D HA 0.239 4.879 4.640 -0.000 0.000 0.240 15 D C -1.011 175.300 176.300 0.018 0.000 1.229 15 D CA -2.077 51.930 54.000 0.011 0.000 0.895 15 D CB 1.591 42.400 40.800 0.016 0.000 1.046 15 D HN 0.263 nan 8.370 nan 0.000 0.498 16 P HA -0.230 nan 4.420 nan 0.000 0.221 16 P C 1.578 178.900 177.300 0.037 0.000 1.141 16 P CA 0.474 63.586 63.100 0.020 0.000 0.794 16 P CB 0.435 32.142 31.700 0.011 0.000 0.764 17 L N 1.073 122.319 121.223 0.038 0.000 1.976 17 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 17 L C 2.529 179.433 176.870 0.058 0.000 1.071 17 L CA 3.155 58.027 54.840 0.054 0.000 0.746 17 L CB -1.915 40.173 42.059 0.048 0.000 0.890 17 L HN 0.038 nan 8.230 nan 0.000 0.432 18 T N -4.364 110.220 114.554 0.050 0.000 2.759 18 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 18 T C 1.785 176.522 174.700 0.062 0.000 1.042 18 T CA 1.859 63.992 62.100 0.055 0.000 1.140 18 T CB -1.323 67.573 68.868 0.046 0.000 0.864 18 T HN 0.430 nan 8.240 nan 0.000 0.455 19 T N 2.343 116.929 114.554 0.054 0.000 2.643 19 T HA 0.081 4.431 4.350 -0.000 0.000 0.264 19 T C 1.901 176.652 174.700 0.085 0.000 1.045 19 T CA 1.522 63.657 62.100 0.058 0.000 1.155 19 T CB -0.468 68.422 68.868 0.037 0.000 0.863 19 T HN 0.432 nan 8.240 nan 0.000 0.420 20 I N 0.487 121.108 120.570 0.084 0.000 2.614 20 I HA -0.088 4.082 4.170 -0.000 0.000 0.258 20 I C 2.699 178.894 176.117 0.130 0.000 1.189 20 I CA 0.725 62.098 61.300 0.122 0.000 1.462 20 I CB -0.319 37.742 38.000 0.101 0.000 1.092 20 I HN 0.084 nan 8.210 nan 0.000 0.442 21 R N 1.078 121.637 120.500 0.097 0.000 2.092 21 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 21 R C 1.964 178.319 176.300 0.093 0.000 1.119 21 R CA 1.206 57.355 56.100 0.083 0.000 0.970 21 R CB -0.250 30.100 30.300 0.083 0.000 0.864 21 R HN 0.526 nan 8.270 nan 0.000 0.440 22 E N -0.545 119.717 120.200 0.105 0.000 2.001 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 22 E C 1.888 178.549 176.600 0.103 0.000 0.994 22 E CA 1.272 57.733 56.400 0.103 0.000 0.815 22 E CB -0.493 29.264 29.700 0.095 0.000 0.770 22 E HN 0.384 nan 8.360 nan 0.000 0.453 23 H N 0.533 119.626 119.070 0.037 0.000 2.414 23 H HA -0.236 4.320 4.556 -0.000 0.000 0.290 23 H C 1.893 177.235 175.328 0.024 0.000 1.125 23 H CA 2.087 58.153 56.048 0.029 0.000 1.207 23 H CB -0.472 29.306 29.762 0.027 0.000 1.356 23 H HN 0.194 nan 8.280 nan 0.000 0.494 24 c N 0.424 118.979 118.600 -0.075 0.000 2.476 24 c HA -0.037 4.533 4.570 -0.000 0.000 0.278 24 c C 2.496 176.524 174.090 -0.103 0.000 1.274 24 c CA 0.945 57.191 56.329 -0.139 0.000 1.713 24 c CB -0.655 41.829 42.510 -0.043 0.000 2.039 24 c HN 0.700 nan 8.230 nan 0.000 0.484 25 E N 0.595 120.788 120.200 -0.011 0.000 2.333 25 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 25 E C 1.136 177.761 176.600 0.041 0.000 1.010 25 E CA 0.740 57.188 56.400 0.080 0.000 0.841 25 E CB -0.159 29.656 29.700 0.192 0.000 0.757 25 E HN 0.701 nan 8.360 nan 0.000 0.508 26 Q N 0.700 120.480 119.800 -0.034 0.000 2.297 26 Q HA 0.114 4.454 4.340 -0.000 0.000 0.265 26 Q C -0.226 175.714 176.000 -0.099 0.000 0.904 26 Q CA 0.336 56.109 55.803 -0.050 0.000 0.969 26 Q CB 0.571 29.277 28.738 -0.054 0.000 1.115 26 Q HN -0.028 nan 8.270 nan 0.000 0.433 27 T N 0.419 114.921 114.554 -0.087 0.000 2.856 27 T HA 0.099 4.449 4.350 -0.000 0.000 0.283 27 T C 1.144 175.813 174.700 -0.051 0.000 1.008 27 T CA -0.584 61.456 62.100 -0.099 0.000 0.997 27 T CB 2.279 71.069 68.868 -0.130 0.000 0.992 27 T HN 0.277 nan 8.240 nan 0.000 0.454 28 E N 2.182 122.352 120.200 -0.050 0.000 2.114 28 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 28 E C 1.467 178.053 176.600 -0.024 0.000 1.008 28 E CA 1.603 57.985 56.400 -0.031 0.000 0.810 28 E CB 0.131 29.810 29.700 -0.035 0.000 0.739 28 E HN 0.466 nan 8.360 nan 0.000 0.456 29 K N -0.368 120.006 120.400 -0.043 0.000 2.167 29 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 29 K C 2.347 178.945 176.600 -0.003 0.000 1.052 29 K CA 1.066 57.330 56.287 -0.038 0.000 0.956 29 K CB -0.015 32.437 32.500 -0.080 0.000 0.735 29 K HN 0.287 nan 8.250 nan 0.000 0.451 30 C N 0.653 119.952 119.300 -0.002 0.000 2.489 30 C HA -0.047 4.413 4.460 -0.000 0.000 0.279 30 C C 2.735 177.832 174.990 0.178 0.000 1.266 30 C CA 0.132 59.195 59.018 0.075 0.000 1.707 30 C CB -0.613 27.146 27.740 0.033 0.000 2.059 30 C HN 0.182 nan 8.230 nan 0.000 0.481 31 V N 1.745 121.719 119.914 0.099 0.000 2.250 31 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 31 V C 2.437 178.571 176.094 0.067 0.000 1.060 31 V CA 2.178 64.525 62.300 0.078 0.000 1.030 31 V CB -0.764 31.078 31.823 0.033 0.000 0.643 31 V HN 0.591 nan 8.190 nan 0.000 0.445 32 K N 0.112 120.542 120.400 0.050 0.000 2.097 32 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 32 K C 2.266 178.902 176.600 0.060 0.000 1.049 32 K CA 1.538 57.848 56.287 0.038 0.000 0.933 32 K CB -0.387 32.126 32.500 0.020 0.000 0.717 32 K HN 0.517 nan 8.250 nan 0.000 0.442 33 A N 1.572 124.457 122.820 0.108 0.000 1.874 33 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 33 A C 2.071 179.755 177.584 0.166 0.000 1.189 33 A CA 1.232 53.361 52.037 0.155 0.000 0.615 33 A CB -0.374 18.755 19.000 0.216 0.000 0.830 33 A HN 0.165 nan 8.150 nan 0.000 0.443 34 R N 0.747 121.391 120.500 0.240 0.000 2.170 34 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 34 R C 1.744 177.996 176.300 -0.079 0.000 1.145 34 R CA 2.268 58.346 56.100 -0.037 0.000 0.984 34 R CB -0.633 29.685 30.300 0.029 0.000 0.869 34 R HN 0.695 nan 8.270 nan 0.000 0.455 35 E N -0.014 120.183 120.200 -0.005 0.000 2.021 35 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 35 E C 1.908 178.495 176.600 -0.021 0.000 0.980 35 E CA 0.767 57.156 56.400 -0.019 0.000 0.803 35 E CB -0.011 29.689 29.700 0.000 0.000 0.766 35 E HN 0.353 nan 8.360 nan 0.000 0.449 36 R N 0.379 120.879 120.500 0.001 0.000 2.140 36 R HA -0.235 4.105 4.340 -0.000 0.000 0.250 36 R C 2.520 178.810 176.300 -0.017 0.000 1.150 36 R CA 1.579 57.679 56.100 0.000 0.000 0.966 36 R CB -0.687 29.626 30.300 0.020 0.000 0.869 36 R HN 0.232 nan 8.270 nan 0.000 0.445 37 L N 1.602 122.806 121.223 -0.031 0.000 1.948 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 37 L C 1.826 178.651 176.870 -0.074 0.000 1.074 37 L CA 1.856 56.659 54.840 -0.062 0.000 0.753 37 L CB -0.633 41.359 42.059 -0.112 0.000 0.888 37 L HN 0.121 nan 8.230 nan 0.000 0.432 38 E N -0.356 119.787 120.200 -0.095 0.000 2.339 38 E HA -0.252 4.098 4.350 -0.000 0.000 0.201 38 E C 2.145 178.712 176.600 -0.054 0.000 1.015 38 E CA 1.376 57.727 56.400 -0.082 0.000 0.841 38 E CB -0.351 29.297 29.700 -0.087 0.000 0.754 38 E HN 0.574 nan 8.360 nan 0.000 0.508 39 L N -0.005 121.192 121.223 -0.044 0.000 2.095 39 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 39 L C 2.810 179.662 176.870 -0.029 0.000 1.080 39 L CA 0.531 55.353 54.840 -0.031 0.000 0.759 39 L CB -0.556 41.489 42.059 -0.022 0.000 0.914 39 L HN 0.313 nan 8.230 nan 0.000 0.439 40 c N 0.793 119.374 118.600 -0.033 0.000 2.442 40 c HA -0.245 4.325 4.570 -0.000 0.000 0.279 40 c C 2.592 176.661 174.090 -0.035 0.000 1.237 40 c CA 1.546 57.856 56.329 -0.032 0.000 1.722 40 c CB -0.607 41.881 42.510 -0.037 0.000 2.056 40 c HN 0.713 nan 8.230 nan 0.000 0.469 41 D N 0.544 120.917 120.400 -0.045 0.000 2.204 41 D HA -0.214 4.426 4.640 -0.000 0.000 0.189 41 D C 2.149 178.428 176.300 -0.034 0.000 1.006 41 D CA 2.970 56.944 54.000 -0.045 0.000 0.855 41 D CB -0.330 40.437 40.800 -0.055 0.000 0.946 41 D HN 0.627 nan 8.370 nan 0.000 0.448 42 A N 0.621 123.422 122.820 -0.033 0.000 1.863 42 A HA -0.355 3.965 4.320 -0.000 0.000 0.218 42 A C 2.282 179.854 177.584 -0.019 0.000 1.233 42 A CA 3.369 55.390 52.037 -0.025 0.000 0.655 42 A CB -1.208 17.778 19.000 -0.024 0.000 0.839 42 A HN 0.587 nan 8.150 nan 0.000 0.454 43 R N -0.704 119.785 120.500 -0.018 0.000 2.096 43 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 43 R C 1.678 177.971 176.300 -0.012 0.000 1.127 43 R CA 1.779 57.871 56.100 -0.013 0.000 0.968 43 R CB -1.041 29.253 30.300 -0.012 0.000 0.861 43 R HN 0.279 nan 8.270 nan 0.000 0.440 44 V N 1.211 121.115 119.914 -0.017 0.000 2.427 44 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 44 V C 2.259 178.345 176.094 -0.013 0.000 1.051 44 V CA 2.034 64.325 62.300 -0.016 0.000 1.048 44 V CB -0.391 31.417 31.823 -0.025 0.000 0.666 44 V HN 0.392 nan 8.190 nan 0.000 0.456 45 S N 0.950 116.641 115.700 -0.016 0.000 2.368 45 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 45 S C 1.610 176.206 174.600 -0.006 0.000 1.029 45 S CA 1.369 59.561 58.200 -0.013 0.000 0.988 45 S CB -0.293 62.897 63.200 -0.017 0.000 0.838 45 S HN 0.753 nan 8.310 nan 0.000 0.462 46 S N 2.011 117.707 115.700 -0.006 0.000 3.324 46 S HA 0.449 4.919 4.470 -0.000 0.000 0.229 46 S C 0.096 174.698 174.600 0.003 0.000 1.417 46 S CA -0.599 57.599 58.200 -0.003 0.000 1.211 46 S CB -0.133 63.063 63.200 -0.005 0.000 1.157 46 S HN 0.230 nan 8.310 nan 0.000 0.491 47 R N -0.461 120.045 120.500 0.009 0.000 2.781 47 R HA 0.564 4.904 4.340 -0.000 0.000 0.268 47 R C -1.071 175.250 176.300 0.035 0.000 1.047 47 R CA -0.802 55.310 56.100 0.020 0.000 0.925 47 R CB 1.472 31.785 30.300 0.021 0.000 1.246 47 R HN 0.201 nan 8.270 nan 0.000 0.456 48 S N 0.479 116.217 115.700 0.065 0.000 2.686 48 S HA 0.250 4.720 4.470 -0.000 0.000 0.223 48 S C -1.274 173.491 174.600 0.275 0.000 0.885 48 S CA -0.303 57.964 58.200 0.113 0.000 1.115 48 S CB 0.004 63.251 63.200 0.080 0.000 1.459 48 S HN 0.664 nan 8.310 nan 0.000 0.444 49 H N 0.285 119.351 119.070 -0.007 0.000 6.129 49 H HA 0.140 4.696 4.556 -0.000 0.000 0.857 49 H C -0.576 174.748 175.328 -0.007 0.000 1.926 49 H CA -0.029 56.015 56.048 -0.006 0.000 1.397 49 H CB -0.249 29.510 29.762 -0.005 0.000 4.559 49 H HN 0.307 nan 8.280 nan 0.000 0.687 50 T N -0.784 113.777 114.554 0.010 0.000 2.906 50 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 50 T C 0.702 175.382 174.700 -0.032 0.000 1.075 50 T CA -0.496 61.603 62.100 -0.001 0.000 1.005 50 T CB 1.455 70.328 68.868 0.008 0.000 1.136 50 T HN 0.268 nan 8.240 nan 0.000 0.498 51 E N 1.206 121.391 120.200 -0.025 0.000 2.166 51 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 51 E C 0.709 177.293 176.600 -0.026 0.000 0.967 51 E CA 0.147 56.529 56.400 -0.030 0.000 0.840 51 E CB -0.135 29.551 29.700 -0.023 0.000 0.795 51 E HN 0.812 nan 8.360 nan 0.000 0.470 52 E N 1.452 121.640 120.200 -0.020 0.000 2.598 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.273 52 E C -0.534 176.048 176.600 -0.031 0.000 1.029 52 E CA 0.837 57.224 56.400 -0.022 0.000 0.985 52 E CB 0.375 30.064 29.700 -0.018 0.000 0.988 52 E HN -0.026 nan 8.360 nan 0.000 0.460 53 Q N 2.232 122.008 119.800 -0.040 0.000 2.377 53 Q HA 0.339 4.679 4.340 -0.000 0.000 0.279 53 Q C -0.986 174.971 176.000 -0.072 0.000 1.049 53 Q CA -0.941 54.829 55.803 -0.056 0.000 0.825 53 Q CB 1.841 30.543 28.738 -0.061 0.000 1.401 53 Q HN 0.624 nan 8.270 nan 0.000 0.404 54 c N 1.442 119.990 118.600 -0.088 0.000 2.435 54 c HA 0.089 4.659 4.570 -0.000 0.000 0.326 54 c C 1.793 175.782 174.090 -0.169 0.000 1.328 54 c CA -0.030 56.239 56.329 -0.100 0.000 1.741 54 c CB -1.614 40.846 42.510 -0.083 0.000 1.998 54 c HN 0.851 nan 8.230 nan 0.000 0.585 55 T N 1.271 115.686 114.554 -0.232 0.000 2.595 55 T HA -0.262 4.088 4.350 -0.000 0.000 0.264 55 T C 1.779 176.147 174.700 -0.555 0.000 1.058 55 T CA 2.007 63.819 62.100 -0.479 0.000 1.166 55 T CB -0.243 68.357 68.868 -0.446 0.000 0.863 55 T HN 0.771 nan 8.240 nan 0.000 0.415 56 E N 1.117 121.154 120.200 -0.271 0.000 2.095 56 E HA -0.323 4.027 4.350 -0.000 0.000 0.212 56 E C 2.035 178.632 176.600 -0.005 0.000 1.044 56 E CA 1.997 58.360 56.400 -0.063 0.000 0.857 56 E CB -0.147 29.555 29.700 0.002 0.000 0.764 56 E HN 0.516 nan 8.360 nan 0.000 0.462 57 E N 0.250 120.431 120.200 -0.032 0.000 2.110 57 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 57 E C 1.911 178.547 176.600 0.059 0.000 0.988 57 E CA 1.055 57.466 56.400 0.019 0.000 0.804 57 E CB -0.285 29.409 29.700 -0.010 0.000 0.745 57 E HN 0.298 nan 8.360 nan 0.000 0.458 58 L N 0.002 121.207 121.223 -0.029 0.000 2.017 58 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 58 L C 1.731 178.750 176.870 0.250 0.000 1.073 58 L CA 1.741 56.605 54.840 0.039 0.000 0.745 58 L CB -0.615 41.376 42.059 -0.113 0.000 0.894 58 L HN 0.025 nan 8.230 nan 0.000 0.432 59 F N 0.637 120.666 119.950 0.132 0.000 2.095 59 F HA -0.211 4.316 4.527 0.000 0.000 0.298 59 F C 2.553 178.457 175.800 0.173 0.000 1.104 59 F CA 1.298 59.381 58.000 0.137 0.000 1.232 59 F CB -1.415 37.650 39.000 0.108 0.000 0.987 59 F HN 0.245 nan 8.300 nan 0.000 0.475 60 D N -0.365 120.243 120.400 0.347 0.000 2.133 60 D HA -0.267 4.373 4.640 -0.000 0.000 0.192 60 D C 2.212 178.656 176.300 0.241 0.000 1.001 60 D CA 1.701 55.841 54.000 0.233 0.000 0.844 60 D CB -0.672 40.223 40.800 0.158 0.000 0.944 60 D HN 0.269 nan 8.370 nan 0.000 0.447 61 F N 1.702 121.729 119.950 0.128 0.000 2.031 61 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 61 F C 2.404 178.281 175.800 0.129 0.000 1.133 61 F CA 1.148 59.208 58.000 0.100 0.000 1.188 61 F CB -0.660 38.382 39.000 0.070 0.000 0.974 61 F HN -0.162 nan 8.300 nan 0.000 0.473 62 L N -0.218 121.089 121.223 0.139 0.000 2.089 62 L HA -0.321 4.019 4.340 -0.000 0.000 0.213 62 L C 2.716 179.568 176.870 -0.030 0.000 1.079 62 L CA 1.703 56.553 54.840 0.017 0.000 0.758 62 L CB -1.184 41.010 42.059 0.226 0.000 0.891 62 L HN 0.360 nan 8.230 nan 0.000 0.433 63 H N 0.272 119.341 119.070 -0.001 0.000 2.293 63 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 63 H C 2.156 177.473 175.328 -0.019 0.000 1.082 63 H CA 1.888 57.937 56.048 0.001 0.000 1.308 63 H CB 0.098 29.881 29.762 0.035 0.000 1.375 63 H HN 0.322 nan 8.280 nan 0.000 0.495 64 A N 1.365 124.259 122.820 0.123 0.000 1.858 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 64 A C 2.665 180.176 177.584 -0.122 0.000 1.190 64 A CA 1.698 53.724 52.037 -0.019 0.000 0.617 64 A CB -0.664 18.283 19.000 -0.088 0.000 0.827 64 A HN 0.464 nan 8.150 nan 0.000 0.443 65 R N -0.399 119.903 120.500 -0.330 0.000 2.082 65 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 65 R C 1.603 177.821 176.300 -0.137 0.000 1.136 65 R CA 2.079 57.971 56.100 -0.347 0.000 0.935 65 R CB -0.527 29.375 30.300 -0.663 0.000 0.842 65 R HN 0.438 nan 8.270 nan 0.000 0.430 66 D N -0.338 119.994 120.400 -0.114 0.000 2.149 66 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 66 D C 1.875 178.188 176.300 0.023 0.000 0.990 66 D CA 1.125 55.099 54.000 -0.043 0.000 0.839 66 D CB -0.550 40.208 40.800 -0.071 0.000 0.948 66 D HN 0.401 nan 8.370 nan 0.000 0.460 67 H N 0.832 119.864 119.070 -0.064 0.000 2.319 67 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 67 H C 2.300 177.632 175.328 0.008 0.000 1.092 67 H CA 1.539 57.581 56.048 -0.011 0.000 1.302 67 H CB -0.792 29.011 29.762 0.068 0.000 1.373 67 H HN 0.203 nan 8.280 nan 0.000 0.497 68 c N 0.321 119.050 118.600 0.215 0.000 2.413 68 c HA -0.111 4.459 4.570 -0.000 0.000 0.277 68 c C 3.047 177.221 174.090 0.141 0.000 1.228 68 c CA 1.253 57.649 56.329 0.113 0.000 1.731 68 c CB -1.257 41.243 42.510 -0.016 0.000 2.042 68 c HN 0.437 nan 8.230 nan 0.000 0.468 69 V N 2.059 122.030 119.914 0.094 0.000 2.370 69 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 69 V C 2.891 179.046 176.094 0.101 0.000 1.068 69 V CA 2.348 64.705 62.300 0.095 0.000 1.061 69 V CB -1.573 30.289 31.823 0.065 0.000 0.656 69 V HN 0.748 nan 8.190 nan 0.000 0.455 70 A N -0.514 122.349 122.820 0.072 0.000 1.851 70 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 70 A C 2.026 179.613 177.584 0.004 0.000 1.195 70 A CA 2.330 54.353 52.037 -0.022 0.000 0.622 70 A CB -1.045 17.903 19.000 -0.087 0.000 0.831 70 A HN 0.633 nan 8.150 nan 0.000 0.444 71 H N -0.379 118.687 119.070 -0.005 0.000 2.520 71 H HA -0.096 4.460 4.556 -0.000 0.000 0.295 71 H C 1.730 177.077 175.328 0.031 0.000 1.096 71 H CA 1.957 58.014 56.048 0.015 0.000 1.249 71 H CB 0.087 29.889 29.762 0.067 0.000 1.365 71 H HN 0.628 nan 8.280 nan 0.000 0.556 72 K N -1.606 118.885 120.400 0.152 0.000 2.431 72 K HA 0.075 4.395 4.320 -0.000 0.000 0.213 72 K C 1.604 178.290 176.600 0.143 0.000 1.258 72 K CA 0.269 56.632 56.287 0.128 0.000 0.845 72 K CB -0.344 32.231 32.500 0.125 0.000 1.498 72 K HN -0.060 nan 8.250 nan 0.000 0.451 73 L N 1.998 123.318 121.223 0.162 0.000 2.195 73 L HA -0.246 4.094 4.340 -0.000 0.000 0.225 73 L C 1.688 178.722 176.870 0.274 0.000 1.096 73 L CA 1.916 56.879 54.840 0.204 0.000 0.814 73 L CB -0.731 41.472 42.059 0.240 0.000 0.901 73 L HN 0.261 nan 8.230 nan 0.000 0.446 74 F N -0.704 119.246 119.950 0.000 0.000 2.502 74 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 74 F C 2.151 177.946 175.800 -0.010 0.000 1.111 74 F CA 0.533 58.528 58.000 -0.009 0.000 1.445 74 F CB -0.249 38.739 39.000 -0.020 0.000 1.081 74 F HN 0.321 nan 8.300 nan 0.000 0.558 75 N N 0.661 119.454 118.700 0.155 0.000 2.188 75 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 75 N C 1.355 176.885 175.510 0.034 0.000 1.018 75 N CA 1.030 54.125 53.050 0.076 0.000 0.858 75 N CB -0.292 38.230 38.487 0.058 0.000 0.989 75 N HN 0.359 nan 8.380 nan 0.000 0.426 76 K N 0.441 120.859 120.400 0.030 0.000 2.459 76 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 76 K C 0.460 177.043 176.600 -0.028 0.000 1.030 76 K CA 0.105 56.394 56.287 0.002 0.000 1.026 76 K CB 0.351 32.856 32.500 0.008 0.000 0.809 76 K HN 0.100 nan 8.250 nan 0.000 0.504 77 L N 1.323 122.509 121.223 -0.061 0.000 2.357 77 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 77 L C 0.272 177.072 176.870 -0.117 0.000 1.080 77 L CA -0.588 54.173 54.840 -0.131 0.000 0.803 77 L CB 1.131 43.021 42.059 -0.282 0.000 1.174 77 L HN -0.082 nan 8.230 nan 0.000 0.443 78 K N 0.000 120.336 120.400 -0.107 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 78 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543