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 1sqp_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 56.398 56.400 -0.003 0.000 0.976 12 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 13 L N 0.923 122.143 121.223 -0.005 0.000 2.932 13 L HA -0.215 4.125 4.340 -0.000 0.000 0.604 13 L C -0.453 176.413 176.870 -0.007 0.000 1.002 13 L CA 0.553 55.389 54.840 -0.007 0.000 1.316 13 L CB -0.454 41.600 42.059 -0.007 0.000 1.668 13 L HN 0.592 nan 8.230 nan 0.000 0.803 14 V N -0.453 119.455 119.914 -0.009 0.000 2.270 14 V HA 0.402 4.522 4.120 -0.000 0.000 0.263 14 V C 0.368 176.455 176.094 -0.013 0.000 1.066 14 V CA -0.496 61.799 62.300 -0.008 0.000 0.857 14 V CB 1.311 33.130 31.823 -0.007 0.000 1.099 14 V HN 0.576 nan 8.190 nan 0.000 0.476 15 D N 6.353 126.746 120.400 -0.012 0.000 2.358 15 D HA 0.313 4.953 4.640 -0.000 0.000 0.258 15 D C -1.345 174.945 176.300 -0.016 0.000 1.223 15 D CA -1.750 52.240 54.000 -0.017 0.000 0.886 15 D CB 1.957 42.749 40.800 -0.013 0.000 1.120 15 D HN 0.295 nan 8.370 nan 0.000 0.482 16 P HA -0.114 nan 4.420 nan 0.000 0.219 16 P C 1.458 178.750 177.300 -0.014 0.000 1.146 16 P CA 0.361 63.446 63.100 -0.025 0.000 0.808 16 P CB 0.149 31.820 31.700 -0.048 0.000 0.779 17 L N -0.018 121.195 121.223 -0.017 0.000 1.955 17 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 17 L C 1.910 178.789 176.870 0.016 0.000 1.072 17 L CA 2.708 57.548 54.840 0.000 0.000 0.755 17 L CB -1.704 40.354 42.059 -0.001 0.000 0.888 17 L HN -0.017 nan 8.230 nan 0.000 0.432 18 T N -2.817 111.746 114.554 0.015 0.000 2.962 18 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 18 T C 1.639 176.352 174.700 0.023 0.000 1.088 18 T CA 1.355 63.469 62.100 0.024 0.000 1.127 18 T CB -0.906 67.975 68.868 0.022 0.000 0.883 18 T HN 0.465 nan 8.240 nan 0.000 0.493 19 T N 1.991 116.554 114.554 0.015 0.000 2.777 19 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 19 T C 2.043 176.756 174.700 0.020 0.000 1.040 19 T CA 1.024 63.133 62.100 0.014 0.000 1.141 19 T CB -0.326 68.546 68.868 0.007 0.000 0.868 19 T HN 0.323 nan 8.240 nan 0.000 0.444 20 V N 0.470 120.398 119.914 0.023 0.000 3.471 20 V HA 0.201 4.321 4.120 -0.000 0.000 0.258 20 V C 2.356 178.474 176.094 0.040 0.000 1.192 20 V CA 0.265 62.584 62.300 0.031 0.000 1.116 20 V CB -0.473 31.370 31.823 0.034 0.000 0.792 20 V HN 0.250 nan 8.190 nan 0.000 0.459 21 R N 0.541 121.066 120.500 0.042 0.000 2.120 21 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 21 R C 2.200 178.539 176.300 0.065 0.000 1.123 21 R CA 1.552 57.684 56.100 0.054 0.000 0.975 21 R CB 0.036 30.371 30.300 0.059 0.000 0.866 21 R HN 0.535 nan 8.270 nan 0.000 0.446 22 E N -0.256 119.977 120.200 0.055 0.000 2.150 22 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 22 E C 1.808 178.438 176.600 0.050 0.000 0.985 22 E CA 1.074 57.507 56.400 0.054 0.000 0.814 22 E CB 0.147 29.871 29.700 0.040 0.000 0.752 22 E HN 0.229 nan 8.360 nan 0.000 0.466 23 Q N -0.676 119.149 119.800 0.042 0.000 2.172 23 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 23 Q C 1.766 177.791 176.000 0.042 0.000 0.964 23 Q CA 1.376 57.202 55.803 0.037 0.000 0.855 23 Q CB -0.078 28.678 28.738 0.030 0.000 0.918 23 Q HN 0.295 nan 8.270 nan 0.000 0.444 24 c N 0.422 119.050 118.600 0.047 0.000 2.476 24 c HA -0.029 4.541 4.570 -0.000 0.000 0.278 24 c C 2.247 176.367 174.090 0.049 0.000 1.274 24 c CA 0.857 57.209 56.329 0.039 0.000 1.713 24 c CB -0.681 41.846 42.510 0.028 0.000 2.039 24 c HN 0.615 nan 8.230 nan 0.000 0.484 25 E N 0.132 120.390 120.200 0.097 0.000 2.160 25 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 25 E C 1.374 178.056 176.600 0.136 0.000 0.991 25 E CA 0.814 57.325 56.400 0.185 0.000 0.810 25 E CB -0.100 29.733 29.700 0.221 0.000 0.742 25 E HN 0.622 nan 8.360 nan 0.000 0.466 26 Q N 0.633 120.484 119.800 0.084 0.000 3.207 26 Q HA 0.243 4.583 4.340 -0.000 0.000 0.335 26 Q C -1.061 174.966 176.000 0.044 0.000 1.374 26 Q CA -0.034 55.805 55.803 0.060 0.000 1.023 26 Q CB 0.103 28.868 28.738 0.045 0.000 1.576 26 Q HN 0.141 nan 8.270 nan 0.000 0.515 27 L N -0.484 120.767 121.223 0.047 0.000 2.371 27 L HA 0.242 4.582 4.340 -0.000 0.000 0.262 27 L C 1.357 178.242 176.870 0.024 0.000 1.006 27 L CA -0.354 54.502 54.840 0.026 0.000 0.818 27 L CB 1.736 43.803 42.059 0.014 0.000 1.354 27 L HN 0.157 nan 8.230 nan 0.000 0.415 28 E N 1.313 121.519 120.200 0.010 0.000 2.055 28 E HA -0.290 4.060 4.350 -0.000 0.000 0.209 28 E C 1.221 177.826 176.600 0.007 0.000 1.036 28 E CA 2.018 58.422 56.400 0.007 0.000 0.849 28 E CB 0.152 29.850 29.700 -0.004 0.000 0.767 28 E HN 0.492 nan 8.360 nan 0.000 0.461 29 K N -0.386 120.009 120.400 -0.008 0.000 2.365 29 K HA -0.056 4.264 4.320 -0.000 0.000 0.199 29 K C 2.175 178.782 176.600 0.011 0.000 1.045 29 K CA 0.340 56.619 56.287 -0.013 0.000 0.962 29 K CB -0.078 32.392 32.500 -0.049 0.000 0.759 29 K HN 0.163 nan 8.250 nan 0.000 0.469 30 C N -0.064 119.252 119.300 0.027 0.000 2.508 30 C HA -0.079 4.381 4.460 -0.000 0.000 0.280 30 C C 2.398 177.501 174.990 0.187 0.000 1.262 30 C CA 0.658 59.723 59.018 0.079 0.000 1.706 30 C CB -0.461 27.313 27.740 0.057 0.000 2.078 30 C HN 0.252 nan 8.230 nan 0.000 0.480 31 V N 1.064 121.058 119.914 0.134 0.000 2.407 31 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 31 V C 2.540 178.687 176.094 0.088 0.000 1.055 31 V CA 1.727 64.095 62.300 0.113 0.000 1.049 31 V CB -0.891 30.972 31.823 0.067 0.000 0.662 31 V HN 0.491 nan 8.190 nan 0.000 0.455 32 K N 0.491 120.932 120.400 0.069 0.000 2.063 32 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 32 K C 2.196 178.835 176.600 0.064 0.000 1.048 32 K CA 1.740 58.056 56.287 0.049 0.000 0.928 32 K CB -0.381 32.137 32.500 0.029 0.000 0.713 32 K HN 0.526 nan 8.250 nan 0.000 0.442 33 A N 0.603 123.486 122.820 0.105 0.000 2.119 33 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 33 A C 1.995 179.675 177.584 0.160 0.000 1.152 33 A CA 0.664 52.784 52.037 0.137 0.000 0.708 33 A CB -0.175 18.925 19.000 0.166 0.000 0.805 33 A HN 0.180 nan 8.150 nan 0.000 0.460 34 R N -0.528 120.058 120.500 0.143 0.000 2.161 34 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 34 R C 1.802 178.095 176.300 -0.011 0.000 1.055 34 R CA 1.016 57.119 56.100 0.004 0.000 0.996 34 R CB -0.072 30.183 30.300 -0.074 0.000 0.901 34 R HN 0.660 nan 8.270 nan 0.000 0.456 35 E N 0.384 120.594 120.200 0.017 0.000 2.051 35 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 35 E C 1.928 178.532 176.600 0.006 0.000 0.991 35 E CA 1.676 58.081 56.400 0.007 0.000 0.799 35 E CB 0.069 29.778 29.700 0.015 0.000 0.748 35 E HN 0.364 nan 8.360 nan 0.000 0.449 36 R N 0.417 120.928 120.500 0.018 0.000 2.235 36 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 36 R C 2.226 178.534 176.300 0.014 0.000 1.059 36 R CA 0.661 56.771 56.100 0.017 0.000 0.997 36 R CB -0.289 30.026 30.300 0.024 0.000 0.884 36 R HN 0.116 nan 8.270 nan 0.000 0.462 37 L N 1.386 122.615 121.223 0.010 0.000 2.044 37 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 37 L C 1.983 178.839 176.870 -0.024 0.000 1.075 37 L CA 1.797 56.633 54.840 -0.006 0.000 0.747 37 L CB -0.378 41.664 42.059 -0.027 0.000 0.903 37 L HN 0.046 nan 8.230 nan 0.000 0.435 38 E N -0.391 119.789 120.200 -0.033 0.000 2.110 38 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 38 E C 2.197 178.786 176.600 -0.018 0.000 0.988 38 E CA 1.443 57.823 56.400 -0.033 0.000 0.804 38 E CB -0.294 29.384 29.700 -0.035 0.000 0.745 38 E HN 0.514 nan 8.360 nan 0.000 0.458 39 L N -0.556 120.661 121.223 -0.010 0.000 2.217 39 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 39 L C 2.337 179.205 176.870 -0.003 0.000 1.107 39 L CA 0.488 55.325 54.840 -0.005 0.000 0.783 39 L CB -0.104 41.954 42.059 -0.001 0.000 0.919 39 L HN 0.367 nan 8.230 nan 0.000 0.442 40 c N -0.355 118.243 118.600 -0.002 0.000 2.475 40 c HA -0.116 4.454 4.570 -0.000 0.000 0.279 40 c C 2.433 176.520 174.090 -0.005 0.000 1.322 40 c CA 0.509 56.837 56.329 -0.000 0.000 1.734 40 c CB -0.569 41.943 42.510 0.004 0.000 2.005 40 c HN 0.520 nan 8.230 nan 0.000 0.495 41 D N 0.516 120.910 120.400 -0.011 0.000 2.078 41 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 41 D C 1.567 177.860 176.300 -0.012 0.000 0.990 41 D CA 1.489 55.480 54.000 -0.015 0.000 0.827 41 D CB -0.539 40.246 40.800 -0.025 0.000 0.975 41 D HN 0.515 nan 8.370 nan 0.000 0.451 42 E N -0.092 120.101 120.200 -0.012 0.000 2.438 42 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 42 E C 1.560 178.156 176.600 -0.006 0.000 1.110 42 E CA 0.082 56.476 56.400 -0.009 0.000 0.893 42 E CB 0.011 29.705 29.700 -0.010 0.000 0.990 42 E HN 0.345 nan 8.360 nan 0.000 0.490 43 R N -2.204 118.293 120.500 -0.005 0.000 2.383 43 R HA 0.166 4.506 4.340 -0.000 0.000 0.205 43 R C 1.310 177.609 176.300 -0.002 0.000 0.875 43 R CA 0.118 56.216 56.100 -0.003 0.000 1.039 43 R CB -0.058 30.241 30.300 -0.001 0.000 1.267 43 R HN 0.025 nan 8.270 nan 0.000 0.635 44 V N 1.231 121.143 119.914 -0.002 0.000 2.407 44 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 44 V C 1.915 178.007 176.094 -0.003 0.000 1.041 44 V CA 2.104 64.403 62.300 -0.002 0.000 1.040 44 V CB 0.195 32.017 31.823 -0.001 0.000 0.671 44 V HN 0.384 nan 8.190 nan 0.000 0.455 45 S N -0.268 115.430 115.700 -0.004 0.000 2.383 45 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 45 S C 2.198 176.795 174.600 -0.004 0.000 1.026 45 S CA 1.556 59.753 58.200 -0.005 0.000 0.981 45 S CB -0.181 63.015 63.200 -0.007 0.000 0.818 45 S HN 0.537 nan 8.310 nan 0.000 0.472 46 S N 0.558 116.256 115.700 -0.004 0.000 2.387 46 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 46 S C 1.107 175.705 174.600 -0.002 0.000 1.026 46 S CA 0.584 58.782 58.200 -0.003 0.000 0.972 46 S CB 0.030 63.228 63.200 -0.003 0.000 0.814 46 S HN 0.354 nan 8.310 nan 0.000 0.477 47 R N 0.627 121.126 120.500 -0.002 0.000 2.649 47 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 47 R C 1.671 177.970 176.300 -0.001 0.000 1.105 47 R CA 0.149 56.248 56.100 -0.001 0.000 1.193 47 R CB 0.414 30.714 30.300 -0.000 0.000 1.120 47 R HN 0.206 nan 8.270 nan 0.000 0.561 48 S N 0.551 116.251 115.700 -0.000 0.000 2.436 48 S HA -0.148 4.322 4.470 -0.000 0.000 0.208 48 S C 0.295 174.895 174.600 -0.000 0.000 1.063 48 S CA 1.203 59.403 58.200 -0.000 0.000 1.120 48 S CB 0.135 63.335 63.200 -0.000 0.000 1.053 48 S HN 0.620 nan 8.310 nan 0.000 0.407 49 Q N 1.217 121.018 119.800 0.000 0.000 3.230 49 Q HA 0.289 4.629 4.340 -0.000 0.000 0.303 49 Q C -1.147 174.854 176.000 0.001 0.000 0.884 49 Q CA -0.319 55.484 55.803 0.001 0.000 0.859 49 Q CB 1.454 30.192 28.738 0.001 0.000 1.432 49 Q HN 0.520 nan 8.270 nan 0.000 0.403 50 T N -0.663 113.891 114.554 0.001 0.000 2.770 50 T HA 0.240 4.590 4.350 -0.000 0.000 0.281 50 T C 0.835 175.536 174.700 0.003 0.000 0.981 50 T CA -0.481 61.620 62.100 0.002 0.000 0.955 50 T CB 1.120 69.989 68.868 0.002 0.000 1.060 50 T HN 0.248 nan 8.240 nan 0.000 0.531 51 E N -0.359 119.843 120.200 0.003 0.000 2.715 51 E HA 0.061 4.411 4.350 -0.000 0.000 0.224 51 E C 0.040 176.643 176.600 0.005 0.000 0.962 51 E CA -0.046 56.357 56.400 0.004 0.000 1.145 51 E CB 0.578 30.280 29.700 0.004 0.000 1.083 51 E HN 0.632 nan 8.360 nan 0.000 0.506 52 E N 2.684 122.887 120.200 0.005 0.000 2.467 52 E HA -0.003 4.347 4.350 -0.000 0.000 0.321 52 E C -0.605 175.999 176.600 0.007 0.000 1.388 52 E CA -0.084 56.320 56.400 0.006 0.000 1.508 52 E CB -0.128 29.575 29.700 0.006 0.000 1.250 52 E HN 0.088 nan 8.360 nan 0.000 0.500 53 D N -0.058 120.347 120.400 0.008 0.000 2.371 53 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 53 D C 0.318 176.625 176.300 0.011 0.000 1.218 53 D CA -0.292 53.712 54.000 0.008 0.000 0.945 53 D CB 1.089 41.894 40.800 0.008 0.000 1.137 53 D HN 0.271 nan 8.370 nan 0.000 0.464 54 c N 0.207 118.814 118.600 0.011 0.000 2.548 54 c HA 0.125 4.695 4.570 -0.000 0.000 0.297 54 c C 2.081 176.184 174.090 0.022 0.000 1.422 54 c CA -0.543 55.795 56.329 0.015 0.000 1.785 54 c CB -1.434 41.082 42.510 0.009 0.000 2.593 54 c HN 0.728 nan 8.230 nan 0.000 0.545 55 T N 0.109 114.677 114.554 0.023 0.000 2.833 55 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 55 T C 1.755 176.478 174.700 0.039 0.000 1.054 55 T CA 1.796 63.913 62.100 0.029 0.000 1.135 55 T CB -0.133 68.749 68.868 0.023 0.000 0.869 55 T HN 0.665 nan 8.240 nan 0.000 0.466 56 E N 0.255 120.477 120.200 0.037 0.000 2.007 56 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 56 E C 2.187 178.824 176.600 0.062 0.000 0.999 56 E CA 1.657 58.084 56.400 0.045 0.000 0.811 56 E CB -0.136 29.585 29.700 0.036 0.000 0.762 56 E HN 0.569 nan 8.360 nan 0.000 0.450 57 E N 0.742 120.977 120.200 0.057 0.000 2.204 57 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 57 E C 1.945 178.610 176.600 0.108 0.000 0.990 57 E CA 0.370 56.814 56.400 0.073 0.000 0.821 57 E CB -0.183 29.546 29.700 0.048 0.000 0.750 57 E HN 0.147 nan 8.360 nan 0.000 0.477 58 L N 0.056 121.335 121.223 0.093 0.000 1.989 58 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 58 L C 1.916 178.895 176.870 0.183 0.000 1.071 58 L CA 1.524 56.439 54.840 0.125 0.000 0.749 58 L CB -0.184 41.922 42.059 0.079 0.000 0.890 58 L HN 0.163 nan 8.230 nan 0.000 0.431 59 L N -1.048 120.252 121.223 0.128 0.000 2.141 59 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 59 L C 2.188 179.148 176.870 0.149 0.000 1.094 59 L CA 1.056 55.964 54.840 0.114 0.000 0.763 59 L CB -0.844 41.259 42.059 0.073 0.000 0.908 59 L HN 0.330 nan 8.230 nan 0.000 0.437 60 D N -0.046 120.449 120.400 0.159 0.000 2.117 60 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 60 D C 1.967 178.364 176.300 0.161 0.000 0.987 60 D CA 1.447 55.542 54.000 0.158 0.000 0.829 60 D CB -0.049 40.821 40.800 0.116 0.000 0.961 60 D HN 0.297 nan 8.370 nan 0.000 0.460 61 F N 1.503 121.492 119.950 0.065 0.000 2.113 61 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 61 F C 2.116 177.962 175.800 0.077 0.000 1.103 61 F CA 0.899 58.932 58.000 0.055 0.000 1.248 61 F CB -0.392 38.630 39.000 0.038 0.000 0.999 61 F HN -0.187 nan 8.300 nan 0.000 0.475 62 L N -0.012 121.167 121.223 -0.073 0.000 2.191 62 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 62 L C 2.544 179.369 176.870 -0.076 0.000 1.103 62 L CA 1.306 56.058 54.840 -0.146 0.000 0.769 62 L CB -1.125 40.967 42.059 0.055 0.000 0.908 62 L HN 0.266 nan 8.230 nan 0.000 0.438 63 H N -0.083 118.931 119.070 -0.093 0.000 2.293 63 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 63 H C 2.124 177.417 175.328 -0.058 0.000 1.082 63 H CA 1.649 57.669 56.048 -0.047 0.000 1.308 63 H CB 0.039 29.794 29.762 -0.010 0.000 1.375 63 H HN 0.305 nan 8.280 nan 0.000 0.495 64 A N 1.209 124.032 122.820 0.005 0.000 1.930 64 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 64 A C 2.594 180.103 177.584 -0.126 0.000 1.175 64 A CA 1.178 53.164 52.037 -0.085 0.000 0.627 64 A CB -0.351 18.577 19.000 -0.120 0.000 0.815 64 A HN 0.263 nan 8.150 nan 0.000 0.443 65 R N -0.015 120.299 120.500 -0.311 0.000 2.055 65 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 65 R C 1.196 177.425 176.300 -0.117 0.000 1.143 65 R CA 1.706 57.606 56.100 -0.333 0.000 0.945 65 R CB -0.580 29.277 30.300 -0.739 0.000 0.841 65 R HN 0.448 nan 8.270 nan 0.000 0.429 66 D N -0.280 120.066 120.400 -0.090 0.000 2.310 66 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 66 D C 1.750 178.065 176.300 0.024 0.000 0.965 66 D CA 0.685 54.672 54.000 -0.021 0.000 0.879 66 D CB -0.251 40.529 40.800 -0.033 0.000 0.921 66 D HN 0.348 nan 8.370 nan 0.000 0.510 67 H N 0.603 119.657 119.070 -0.027 0.000 2.353 67 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 67 H C 2.272 177.587 175.328 -0.022 0.000 1.090 67 H CA 1.217 57.251 56.048 -0.022 0.000 1.327 67 H CB -0.391 29.372 29.762 0.003 0.000 1.383 67 H HN 0.220 nan 8.280 nan 0.000 0.508 68 c N 0.181 118.899 118.600 0.197 0.000 2.457 68 c HA -0.004 4.566 4.570 -0.000 0.000 0.278 68 c C 2.863 177.038 174.090 0.142 0.000 1.309 68 c CA 0.739 57.172 56.329 0.173 0.000 1.735 68 c CB -1.148 41.417 42.510 0.093 0.000 1.992 68 c HN 0.336 nan 8.230 nan 0.000 0.493 69 V N 2.294 122.260 119.914 0.086 0.000 2.282 69 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 69 V C 3.114 179.273 176.094 0.109 0.000 1.057 69 V CA 2.516 64.864 62.300 0.079 0.000 1.032 69 V CB -1.532 30.320 31.823 0.048 0.000 0.645 69 V HN 0.722 nan 8.190 nan 0.000 0.447 70 A N -1.423 121.441 122.820 0.075 0.000 1.933 70 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 70 A C 2.047 179.692 177.584 0.100 0.000 1.175 70 A CA 2.047 54.116 52.037 0.055 0.000 0.628 70 A CB -0.947 18.009 19.000 -0.073 0.000 0.814 70 A HN 0.731 nan 8.150 nan 0.000 0.444 71 H N -1.160 117.944 119.070 0.056 0.000 2.422 71 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 71 H C 1.616 176.983 175.328 0.065 0.000 1.098 71 H CA 1.673 57.755 56.048 0.056 0.000 1.315 71 H CB 0.234 30.039 29.762 0.071 0.000 1.382 71 H HN 0.442 nan 8.280 nan 0.000 0.523 72 K N -0.705 119.821 120.400 0.210 0.000 2.474 72 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 72 K C 1.616 178.304 176.600 0.146 0.000 1.248 72 K CA -0.178 56.192 56.287 0.139 0.000 0.946 72 K CB 0.311 32.864 32.500 0.088 0.000 1.102 72 K HN 0.003 nan 8.250 nan 0.000 0.541 73 L N 0.505 121.834 121.223 0.176 0.000 2.064 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 73 L C 0.989 177.925 176.870 0.110 0.000 1.077 73 L CA 2.083 57.011 54.840 0.147 0.000 0.766 73 L CB -0.322 41.857 42.059 0.200 0.000 0.890 73 L HN 0.186 nan 8.230 nan 0.000 0.435 74 F N -0.143 119.820 119.950 0.021 0.000 2.797 74 F HA 0.028 4.555 4.527 0.000 0.000 0.302 74 F C 1.973 177.782 175.800 0.015 0.000 1.130 74 F CA 0.156 58.166 58.000 0.015 0.000 1.387 74 F CB -0.520 38.488 39.000 0.013 0.000 1.107 74 F HN 0.211 nan 8.300 nan 0.000 0.577 75 N N -0.114 118.675 118.700 0.150 0.000 2.084 75 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 75 N C 0.861 176.403 175.510 0.053 0.000 1.030 75 N CA 1.599 54.704 53.050 0.092 0.000 0.849 75 N CB -0.048 38.479 38.487 0.066 0.000 1.012 75 N HN 0.093 nan 8.380 nan 0.000 0.423 76 S N -0.173 115.541 115.700 0.023 0.000 2.327 76 S HA 0.328 4.798 4.470 -0.000 0.000 0.203 76 S C -0.786 173.796 174.600 -0.031 0.000 1.326 76 S CA -0.696 57.505 58.200 0.001 0.000 1.248 76 S CB -0.104 63.097 63.200 0.001 0.000 1.199 76 S HN -0.016 nan 8.310 nan 0.000 0.422 77 L N 2.262 123.454 121.223 -0.052 0.000 2.287 77 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 77 L C 0.583 177.419 176.870 -0.058 0.000 1.022 77 L CA -0.435 54.342 54.840 -0.105 0.000 0.814 77 L CB 1.652 43.557 42.059 -0.256 0.000 1.217 77 L HN 0.435 nan 8.230 nan 0.000 0.420 78 K N 0.000 120.371 120.400 -0.048 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 78 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543