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 1nap_1_B DATA FIRST_RESID 21 DATA SEQUENCE AELRcLcIKT TSGIHPKNIQ SLEVIGKGTH cNQVEVIATL KDGRKIcLDP DATA SEQUENCE DAPRIKKIVQ KKLAGD 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.597 177.584 0.021 0.000 1.274 21 A CA 0.000 52.046 52.037 0.014 0.000 0.836 21 A CB 0.000 19.007 19.000 0.011 0.000 0.831 22 E N 0.870 121.085 120.200 0.026 0.000 2.373 22 E HA 0.394 4.744 4.350 0.001 0.000 0.267 22 E C -1.082 175.544 176.600 0.042 0.000 1.032 22 E CA -0.414 56.011 56.400 0.043 0.000 0.889 22 E CB 0.637 30.367 29.700 0.050 0.000 0.984 22 E HN 0.531 nan 8.360 nan 0.000 0.425 23 L N 5.232 126.493 121.223 0.063 0.000 2.287 23 L HA 0.340 4.681 4.340 0.001 0.000 0.287 23 L C 0.296 177.171 176.870 0.008 0.000 1.022 23 L CA 0.082 54.939 54.840 0.028 0.000 0.814 23 L CB 1.022 43.097 42.059 0.026 0.000 1.217 23 L HN 0.632 nan 8.230 nan 0.000 0.420 24 R N 2.015 122.478 120.500 -0.063 0.000 2.120 24 R HA 0.464 4.805 4.340 0.001 0.000 0.117 24 R C -0.381 175.769 176.300 -0.249 0.000 1.688 24 R CA -0.493 55.520 56.100 -0.145 0.000 1.540 24 R CB -0.053 30.227 30.300 -0.033 0.000 1.245 24 R HN 0.516 nan 8.270 nan 0.000 0.482 25 c N 2.395 120.906 118.600 -0.148 0.000 2.593 25 c HA 0.177 4.747 4.570 0.001 0.000 0.409 25 c C 2.162 176.199 174.090 -0.087 0.000 1.304 25 c CA -0.367 55.890 56.329 -0.121 0.000 2.007 25 c CB -0.464 42.002 42.510 -0.072 0.000 2.614 25 c HN 0.518 nan 8.230 nan 0.000 0.585 26 L N 1.602 122.777 121.223 -0.080 0.000 2.307 26 L HA 0.078 4.419 4.340 0.001 0.000 0.211 26 L C 0.878 177.726 176.870 -0.035 0.000 1.099 26 L CA 0.774 55.582 54.840 -0.052 0.000 0.816 26 L CB -0.365 41.666 42.059 -0.048 0.000 0.952 26 L HN 0.627 nan 8.230 nan 0.000 0.455 27 c N 1.329 119.909 118.600 -0.034 0.000 2.168 27 c HA 0.294 4.865 4.570 0.001 0.000 0.333 27 c C 1.944 176.021 174.090 -0.020 0.000 1.106 27 c CA -0.912 55.403 56.329 -0.024 0.000 1.574 27 c CB -0.832 41.666 42.510 -0.020 0.000 2.055 27 c HN 0.329 nan 8.230 nan 0.000 0.473 28 I N 1.118 121.678 120.570 -0.017 0.000 2.277 28 I HA -0.023 4.148 4.170 0.001 0.000 0.243 28 I C 1.092 177.202 176.117 -0.010 0.000 1.094 28 I CA 1.242 62.534 61.300 -0.013 0.000 1.393 28 I CB -0.175 37.819 38.000 -0.011 0.000 1.078 28 I HN 0.485 nan 8.210 nan 0.000 0.417 29 K N 0.197 120.591 120.400 -0.009 0.000 2.203 29 K HA 0.556 4.877 4.320 0.001 0.000 0.251 29 K C -0.689 175.906 176.600 -0.007 0.000 0.944 29 K CA -0.409 55.874 56.287 -0.007 0.000 0.829 29 K CB 2.326 34.823 32.500 -0.005 0.000 1.125 29 K HN -0.132 nan 8.250 nan 0.000 0.430 30 T N 0.065 114.615 114.554 -0.006 0.000 2.916 30 T HA 0.451 4.802 4.350 0.001 0.000 0.292 30 T C -1.211 173.487 174.700 -0.003 0.000 1.055 30 T CA -0.497 61.600 62.100 -0.005 0.000 1.009 30 T CB 1.852 70.716 68.868 -0.006 0.000 1.118 30 T HN 0.517 nan 8.240 nan 0.000 0.497 31 T N 0.103 114.655 114.554 -0.002 0.000 2.909 31 T HA 0.487 4.838 4.350 0.001 0.000 0.299 31 T C 0.243 174.942 174.700 -0.002 0.000 1.073 31 T CA -0.579 61.521 62.100 -0.001 0.000 0.999 31 T CB 1.199 70.068 68.868 0.002 0.000 1.098 31 T HN 0.399 nan 8.240 nan 0.000 0.477 32 S N 1.949 117.648 115.700 -0.002 0.000 2.539 32 S HA 0.332 4.803 4.470 0.001 0.000 0.221 32 S C 0.797 175.393 174.600 -0.005 0.000 0.987 32 S CA -0.314 57.883 58.200 -0.005 0.000 0.929 32 S CB 0.634 63.830 63.200 -0.006 0.000 0.832 32 S HN 0.883 nan 8.310 nan 0.000 0.492 33 G N 2.185 110.984 108.800 -0.001 0.000 2.744 33 G HA2 0.619 4.580 3.960 0.001 0.000 0.309 33 G HA3 0.619 4.580 3.960 0.001 0.000 0.309 33 G C -0.800 174.107 174.900 0.012 0.000 1.328 33 G CA -0.519 44.583 45.100 0.002 0.000 1.034 33 G HN 0.207 nan 8.290 nan 0.000 0.518 34 I N -0.804 119.775 120.570 0.014 0.000 2.969 34 I HA 0.512 4.683 4.170 0.001 0.000 0.307 34 I C -0.505 175.640 176.117 0.046 0.000 1.149 34 I CA -1.680 59.643 61.300 0.038 0.000 1.008 34 I CB 2.049 40.069 38.000 0.033 0.000 1.232 34 I HN 0.478 nan 8.210 nan 0.000 0.435 35 H N 4.031 123.100 119.070 -0.001 0.000 2.473 35 H HA 0.457 5.015 4.556 0.002 0.000 0.327 35 H C -1.919 173.408 175.328 -0.001 0.000 1.105 35 H CA -1.697 54.350 56.048 -0.001 0.000 1.280 35 H CB 1.890 31.651 29.762 -0.001 0.000 1.450 35 H HN 0.379 nan 8.280 nan 0.000 0.492 36 P HA -0.179 nan 4.420 nan 0.000 0.218 36 P C 0.655 178.068 177.300 0.188 0.000 1.148 36 P CA 1.377 64.522 63.100 0.075 0.000 0.822 36 P CB 0.261 31.950 31.700 -0.019 0.000 0.784 37 K N -0.843 119.813 120.400 0.426 0.000 2.442 37 K HA -0.007 4.314 4.320 0.001 0.000 0.198 37 K C 1.187 177.828 176.600 0.069 0.000 1.042 37 K CA 0.624 57.017 56.287 0.177 0.000 0.958 37 K CB -0.356 32.183 32.500 0.065 0.000 0.766 37 K HN 0.179 nan 8.250 nan 0.000 0.474 38 N N 0.764 119.512 118.700 0.081 0.000 2.422 38 N HA 0.064 4.805 4.740 0.001 0.000 0.181 38 N C 0.463 175.993 175.510 0.032 0.000 1.080 38 N CA 0.314 53.383 53.050 0.031 0.000 0.893 38 N CB 0.356 38.860 38.487 0.028 0.000 0.973 38 N HN 0.143 nan 8.380 nan 0.000 0.456 39 I N 1.494 122.090 120.570 0.044 0.000 2.396 39 I HA -0.014 4.157 4.170 0.001 0.000 0.289 39 I C 1.682 177.812 176.117 0.022 0.000 1.056 39 I CA 0.059 61.377 61.300 0.030 0.000 1.365 39 I CB 1.289 39.307 38.000 0.031 0.000 1.407 39 I HN 0.074 nan 8.210 nan 0.000 0.509 40 Q N 5.294 125.103 119.800 0.015 0.000 2.324 40 Q HA 0.053 4.394 4.340 0.001 0.000 0.207 40 Q C 0.250 176.256 176.000 0.010 0.000 0.928 40 Q CA 0.505 56.315 55.803 0.011 0.000 0.890 40 Q CB 0.623 29.366 28.738 0.008 0.000 1.001 40 Q HN 0.793 nan 8.270 nan 0.000 0.517 41 S N -0.963 114.742 115.700 0.009 0.000 2.596 41 S HA 0.631 5.102 4.470 0.001 0.000 0.270 41 S C -1.201 173.403 174.600 0.007 0.000 1.155 41 S CA -1.003 57.202 58.200 0.008 0.000 0.827 41 S CB 1.419 64.623 63.200 0.006 0.000 1.130 41 S HN 0.199 nan 8.310 nan 0.000 0.467 42 L N 0.987 122.214 121.223 0.006 0.000 2.408 42 L HA 0.640 4.981 4.340 0.001 0.000 0.268 42 L C -0.628 176.245 176.870 0.004 0.000 0.986 42 L CA -0.389 54.453 54.840 0.005 0.000 0.820 42 L CB 2.129 44.191 42.059 0.004 0.000 1.303 42 L HN 0.906 nan 8.230 nan 0.000 0.411 43 E N 2.444 122.646 120.200 0.003 0.000 2.176 43 E HA 0.521 4.872 4.350 0.001 0.000 0.267 43 E C -1.640 174.962 176.600 0.002 0.000 0.893 43 E CA -0.658 55.744 56.400 0.003 0.000 0.761 43 E CB 2.010 31.712 29.700 0.003 0.000 1.133 43 E HN 0.306 nan 8.360 nan 0.000 0.409 44 V N 6.693 126.609 119.914 0.003 0.000 2.347 44 V HA 0.341 4.462 4.120 0.001 0.000 0.280 44 V C -0.023 176.074 176.094 0.005 0.000 1.021 44 V CA -0.577 61.725 62.300 0.003 0.000 0.847 44 V CB 0.950 32.775 31.823 0.003 0.000 0.990 44 V HN 0.640 nan 8.190 nan 0.000 0.444 45 I N 4.531 125.104 120.570 0.004 0.000 2.312 45 I HA 0.503 4.674 4.170 0.001 0.000 0.290 45 I C 1.130 177.254 176.117 0.010 0.000 1.008 45 I CA -0.159 61.146 61.300 0.009 0.000 1.226 45 I CB 1.283 39.284 38.000 0.002 0.000 1.371 45 I HN 0.675 nan 8.210 nan 0.000 0.468 46 G N 5.392 114.202 108.800 0.018 0.000 2.634 46 G HA2 0.219 4.180 3.960 0.001 0.000 0.255 46 G HA3 0.219 4.180 3.960 0.001 0.000 0.255 46 G C -0.119 174.797 174.900 0.026 0.000 1.205 46 G CA -0.693 44.418 45.100 0.018 0.000 0.884 46 G HN 0.562 nan 8.290 nan 0.000 0.549 47 K N 0.143 120.557 120.400 0.022 0.000 2.511 47 K HA 0.283 4.604 4.320 0.001 0.000 0.280 47 K C 0.598 177.227 176.600 0.049 0.000 1.008 47 K CA 0.767 57.072 56.287 0.030 0.000 1.050 47 K CB 0.610 33.123 32.500 0.021 0.000 0.889 47 K HN 0.584 nan 8.250 nan 0.000 0.484 48 G N 0.534 109.384 108.800 0.083 0.000 2.975 48 G HA2 0.190 4.151 3.960 0.001 0.000 0.291 48 G HA3 0.190 4.151 3.960 0.001 0.000 0.291 48 G C 0.858 175.839 174.900 0.135 0.000 1.334 48 G CA -0.074 45.093 45.100 0.112 0.000 0.843 48 G HN 0.526 nan 8.290 nan 0.000 0.548 49 T N -0.844 113.758 114.554 0.079 0.000 2.469 49 T HA -0.283 4.067 4.350 0.001 0.000 0.254 49 T C 1.420 176.221 174.700 0.167 0.000 1.214 49 T CA 2.156 64.266 62.100 0.016 0.000 1.202 49 T CB -0.875 67.885 68.868 -0.179 0.000 0.864 49 T HN 0.937 nan 8.240 nan 0.000 0.408 50 H N 0.142 119.212 119.070 0.000 0.000 2.557 50 H HA 0.649 5.205 4.556 -0.001 0.000 0.236 50 H C -0.306 175.022 175.328 0.000 0.000 1.676 50 H CA -2.317 53.731 56.048 0.000 0.000 1.197 50 H CB -1.057 28.705 29.762 0.000 0.000 1.604 50 H HN 0.611 nan 8.280 nan 0.000 0.509 51 c N 2.468 121.118 118.600 0.084 0.000 2.999 51 c HA 0.073 4.644 4.570 0.001 0.000 0.357 51 c C -0.243 173.858 174.090 0.019 0.000 1.042 51 c CA -0.719 55.594 56.329 -0.026 0.000 1.363 51 c CB -1.400 41.024 42.510 -0.143 0.000 1.683 51 c HN 0.946 nan 8.230 nan 0.000 0.434 52 N N 3.401 122.111 118.700 0.017 0.000 2.843 52 N HA 0.222 4.963 4.740 0.001 0.000 0.284 52 N C 0.099 175.613 175.510 0.007 0.000 1.274 52 N CA 0.102 53.163 53.050 0.018 0.000 1.045 52 N CB 0.153 38.652 38.487 0.020 0.000 1.370 52 N HN 0.865 nan 8.380 nan 0.000 0.525 53 Q N -1.728 118.072 119.800 0.001 0.000 2.522 53 Q HA 0.338 4.679 4.340 0.001 0.000 0.285 53 Q C -1.453 174.544 176.000 -0.005 0.000 0.982 53 Q CA -0.973 54.828 55.803 -0.004 0.000 0.805 53 Q CB 1.218 29.951 28.738 -0.009 0.000 1.457 53 Q HN -0.177 nan 8.270 nan 0.000 0.394 54 V N 1.444 121.355 119.914 -0.004 0.000 2.607 54 V HA 0.315 4.436 4.120 0.001 0.000 0.289 54 V C -0.254 175.835 176.094 -0.009 0.000 1.053 54 V CA -0.088 62.210 62.300 -0.003 0.000 0.996 54 V CB 1.230 33.052 31.823 -0.001 0.000 0.995 54 V HN 0.723 nan 8.190 nan 0.000 0.476 55 E N 2.770 122.964 120.200 -0.011 0.000 2.266 55 E HA 0.623 4.974 4.350 0.001 0.000 0.268 55 E C -1.696 174.898 176.600 -0.010 0.000 0.879 55 E CA -0.713 55.678 56.400 -0.015 0.000 0.762 55 E CB 2.714 32.398 29.700 -0.026 0.000 1.199 55 E HN 0.386 nan 8.360 nan 0.000 0.422 56 V N 3.737 123.646 119.914 -0.008 0.000 2.443 56 V HA 0.422 4.543 4.120 0.001 0.000 0.293 56 V C -0.356 175.735 176.094 -0.005 0.000 1.021 56 V CA -0.597 61.700 62.300 -0.005 0.000 0.848 56 V CB 1.115 32.936 31.823 -0.004 0.000 0.998 56 V HN 0.593 nan 8.190 nan 0.000 0.424 57 I N 4.164 124.732 120.570 -0.004 0.000 2.355 57 I HA 0.710 4.881 4.170 0.001 0.000 0.288 57 I C 0.470 176.587 176.117 0.000 0.000 0.999 57 I CA -0.434 60.864 61.300 -0.003 0.000 1.163 57 I CB 1.798 39.795 38.000 -0.005 0.000 1.316 57 I HN 0.692 nan 8.210 nan 0.000 0.454 58 A N 4.477 127.298 122.820 0.002 0.000 2.306 58 A HA 0.715 5.036 4.320 0.001 0.000 0.314 58 A C -0.111 177.476 177.584 0.006 0.000 1.164 58 A CA -0.334 51.706 52.037 0.005 0.000 0.822 58 A CB 0.673 19.678 19.000 0.008 0.000 1.130 58 A HN 0.619 nan 8.150 nan 0.000 0.496 59 T N 3.254 117.812 114.554 0.006 0.000 2.749 59 T HA 0.462 4.813 4.350 0.001 0.000 0.287 59 T C -0.035 174.670 174.700 0.008 0.000 0.970 59 T CA -0.138 61.966 62.100 0.006 0.000 0.980 59 T CB 0.312 69.183 68.868 0.005 0.000 0.924 59 T HN 0.394 nan 8.240 nan 0.000 0.456 60 L N 3.060 124.287 121.223 0.008 0.000 2.466 60 L HA 0.373 4.714 4.340 0.001 0.000 0.257 60 L C 1.716 178.589 176.870 0.006 0.000 1.189 60 L CA 0.181 55.026 54.840 0.009 0.000 0.813 60 L CB 0.380 42.444 42.059 0.008 0.000 1.118 60 L HN 0.574 nan 8.230 nan 0.000 0.471 61 K N 0.227 120.630 120.400 0.005 0.000 2.360 61 K HA -0.144 4.177 4.320 0.001 0.000 0.201 61 K C 0.518 177.117 176.600 -0.001 0.000 1.046 61 K CA 1.273 57.561 56.287 0.002 0.000 0.945 61 K CB -0.106 32.394 32.500 -0.001 0.000 0.750 61 K HN 0.702 nan 8.250 nan 0.000 0.464 62 D N -1.593 118.807 120.400 -0.001 0.000 2.340 62 D HA 0.088 4.729 4.640 0.001 0.000 0.217 62 D C 0.968 177.268 176.300 -0.000 0.000 1.081 62 D CA 0.411 54.409 54.000 -0.002 0.000 0.842 62 D CB 0.335 41.133 40.800 -0.004 0.000 0.934 62 D HN 0.134 nan 8.370 nan 0.000 0.511 63 G N 0.414 109.215 108.800 0.001 0.000 2.179 63 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 63 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 63 G C 0.366 175.266 174.900 0.002 0.000 0.977 63 G CA -0.048 45.053 45.100 0.001 0.000 0.641 63 G HN 0.443 nan 8.290 nan 0.000 0.533 64 R N 0.398 120.899 120.500 0.002 0.000 2.641 64 R HA 0.481 4.821 4.340 0.001 0.000 0.269 64 R C 0.142 176.444 176.300 0.003 0.000 1.074 64 R CA 0.158 56.259 56.100 0.002 0.000 1.133 64 R CB 0.479 30.780 30.300 0.002 0.000 1.029 64 R HN 0.216 nan 8.270 nan 0.000 0.488 65 K N 2.410 122.811 120.400 0.002 0.000 2.323 65 K HA 0.414 4.735 4.320 0.001 0.000 0.259 65 K C -0.822 175.779 176.600 0.001 0.000 0.947 65 K CA -0.600 55.688 56.287 0.001 0.000 0.819 65 K CB 1.643 34.143 32.500 -0.001 0.000 1.109 65 K HN 0.282 nan 8.250 nan 0.000 0.429 66 I N 1.831 122.402 120.570 0.002 0.000 2.509 66 I HA 0.188 4.359 4.170 0.001 0.000 0.293 66 I C -0.541 175.575 176.117 -0.000 0.000 1.020 66 I CA -0.519 60.782 61.300 0.002 0.000 1.088 66 I CB 1.819 39.822 38.000 0.005 0.000 1.267 66 I HN 0.638 nan 8.210 nan 0.000 0.430 67 c N 6.896 125.494 118.600 -0.003 0.000 2.464 67 c HA 0.437 5.008 4.570 0.001 0.000 0.370 67 c C 0.370 174.458 174.090 -0.004 0.000 1.267 67 c CA -0.641 55.685 56.329 -0.005 0.000 1.781 67 c CB -1.382 41.124 42.510 -0.008 0.000 2.431 67 c HN 0.466 nan 8.230 nan 0.000 0.556 68 L N 2.888 124.108 121.223 -0.004 0.000 2.375 68 L HA 0.411 4.752 4.340 0.001 0.000 0.268 68 L C 0.234 177.102 176.870 -0.005 0.000 1.058 68 L CA -0.352 54.486 54.840 -0.003 0.000 0.803 68 L CB 0.685 42.743 42.059 -0.002 0.000 1.212 68 L HN 0.499 nan 8.230 nan 0.000 0.451 69 D N 2.805 123.202 120.400 -0.005 0.000 2.339 69 D HA 0.150 4.791 4.640 0.001 0.000 0.241 69 D C -1.666 174.631 176.300 -0.005 0.000 1.183 69 D CA -2.001 51.995 54.000 -0.005 0.000 0.859 69 D CB 1.438 42.235 40.800 -0.005 0.000 1.067 69 D HN 0.185 nan 8.370 nan 0.000 0.484 70 P HA -0.024 nan 4.420 nan 0.000 0.230 70 P C 0.288 177.586 177.300 -0.004 0.000 1.158 70 P CA 0.595 63.692 63.100 -0.005 0.000 0.769 70 P CB 0.588 32.286 31.700 -0.004 0.000 0.807 71 D N -0.246 120.151 120.400 -0.005 0.000 2.327 71 D HA 0.084 4.725 4.640 0.001 0.000 0.205 71 D C 0.926 177.223 176.300 -0.005 0.000 0.989 71 D CA 0.203 54.200 54.000 -0.004 0.000 0.873 71 D CB -0.051 40.747 40.800 -0.004 0.000 0.955 71 D HN 0.070 nan 8.370 nan 0.000 0.515 72 A N 2.260 125.076 122.820 -0.006 0.000 2.491 72 A HA 0.234 4.555 4.320 0.001 0.000 0.261 72 A C -1.415 176.164 177.584 -0.008 0.000 1.101 72 A CA -0.874 51.159 52.037 -0.007 0.000 0.772 72 A CB 0.557 19.553 19.000 -0.007 0.000 1.043 72 A HN -0.102 nan 8.150 nan 0.000 0.501 73 P HA -0.224 nan 4.420 nan 0.000 0.217 73 P C 1.639 178.931 177.300 -0.013 0.000 1.151 73 P CA 1.440 64.534 63.100 -0.010 0.000 0.849 73 P CB 0.085 31.779 31.700 -0.009 0.000 0.787 74 R N -0.347 120.144 120.500 -0.015 0.000 2.096 74 R HA -0.109 4.232 4.340 0.001 0.000 0.235 74 R C 1.925 178.213 176.300 -0.021 0.000 1.127 74 R CA 1.366 57.454 56.100 -0.021 0.000 0.968 74 R CB -0.521 29.765 30.300 -0.024 0.000 0.861 74 R HN 0.064 nan 8.270 nan 0.000 0.440 75 I N 1.342 121.903 120.570 -0.015 0.000 2.286 75 I HA -0.179 3.991 4.170 0.001 0.000 0.245 75 I C 2.007 178.118 176.117 -0.011 0.000 1.104 75 I CA 1.335 62.628 61.300 -0.013 0.000 1.397 75 I CB -0.995 36.999 38.000 -0.009 0.000 1.072 75 I HN 0.194 nan 8.210 nan 0.000 0.417 76 K N 0.858 121.252 120.400 -0.010 0.000 2.074 76 K HA -0.248 4.073 4.320 0.001 0.000 0.209 76 K C 2.150 178.744 176.600 -0.010 0.000 1.048 76 K CA 1.587 57.869 56.287 -0.008 0.000 0.926 76 K CB -0.171 32.325 32.500 -0.007 0.000 0.713 76 K HN 0.204 nan 8.250 nan 0.000 0.444 77 K N 1.092 121.484 120.400 -0.013 0.000 2.057 77 K HA -0.070 4.251 4.320 0.001 0.000 0.206 77 K C 2.080 178.670 176.600 -0.017 0.000 1.050 77 K CA 1.005 57.283 56.287 -0.015 0.000 0.935 77 K CB -0.002 32.486 32.500 -0.020 0.000 0.715 77 K HN 0.058 nan 8.250 nan 0.000 0.439 78 I N 0.473 121.032 120.570 -0.020 0.000 2.226 78 I HA -0.290 3.881 4.170 0.001 0.000 0.245 78 I C 2.108 178.218 176.117 -0.010 0.000 1.100 78 I CA 0.993 62.282 61.300 -0.020 0.000 1.374 78 I CB -0.264 37.723 38.000 -0.022 0.000 1.057 78 I HN 0.013 nan 8.210 nan 0.000 0.413 79 V N 0.505 120.414 119.914 -0.008 0.000 2.233 79 V HA -0.314 3.807 4.120 0.001 0.000 0.247 79 V C 2.543 178.634 176.094 -0.004 0.000 1.050 79 V CA 1.800 64.098 62.300 -0.004 0.000 1.010 79 V CB -0.786 31.035 31.823 -0.003 0.000 0.637 79 V HN 0.459 nan 8.190 nan 0.000 0.444 80 Q N -0.096 119.701 119.800 -0.005 0.000 2.135 80 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 80 Q C 2.287 178.284 176.000 -0.004 0.000 0.981 80 Q CA 1.308 57.108 55.803 -0.004 0.000 0.856 80 Q CB -0.389 28.346 28.738 -0.005 0.000 0.902 80 Q HN 0.594 nan 8.270 nan 0.000 0.425 81 K N 0.517 120.913 120.400 -0.006 0.000 2.155 81 K HA -0.050 4.271 4.320 0.001 0.000 0.203 81 K C 1.857 178.456 176.600 -0.001 0.000 1.052 81 K CA 0.553 56.837 56.287 -0.005 0.000 0.948 81 K CB 0.016 32.511 32.500 -0.009 0.000 0.728 81 K HN 0.047 nan 8.250 nan 0.000 0.448 82 K N 1.009 121.409 120.400 -0.000 0.000 2.097 82 K HA -0.056 4.265 4.320 0.001 0.000 0.205 82 K C 2.158 178.760 176.600 0.003 0.000 1.050 82 K CA 0.548 56.837 56.287 0.003 0.000 0.938 82 K CB -0.467 32.036 32.500 0.004 0.000 0.718 82 K HN 0.018 nan 8.250 nan 0.000 0.442 83 L N 1.140 122.364 121.223 0.002 0.000 1.994 83 L HA -0.070 4.271 4.340 0.001 0.000 0.208 83 L C 2.110 178.981 176.870 0.002 0.000 1.071 83 L CA 1.911 56.752 54.840 0.002 0.000 0.745 83 L CB -1.062 40.998 42.059 0.001 0.000 0.892 83 L HN 0.145 nan 8.230 nan 0.000 0.431 84 A N -1.056 121.764 122.820 0.001 0.000 2.216 84 A HA 0.185 4.506 4.320 0.001 0.000 0.214 84 A C 1.690 179.276 177.584 0.002 0.000 1.160 84 A CA 0.927 52.964 52.037 0.001 0.000 0.725 84 A CB -1.178 17.822 19.000 0.000 0.000 0.784 84 A HN 0.761 nan 8.150 nan 0.000 0.472 85 G N 0.349 109.151 108.800 0.003 0.000 2.198 85 G HA2 -0.309 3.652 3.960 0.001 0.000 0.260 85 G HA3 -0.309 3.652 3.960 0.001 0.000 0.260 85 G C -0.088 174.816 174.900 0.006 0.000 1.025 85 G CA 0.860 45.963 45.100 0.005 0.000 0.769 85 G HN 1.039 nan 8.290 nan 0.000 0.507 86 D N 0.000 120.403 120.400 0.005 0.000 6.856 86 D HA 0.000 4.641 4.640 0.001 0.000 0.175 86 D CA 0.000 54.003 54.000 0.005 0.000 0.868 86 D CB 0.000 40.801 40.800 0.002 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683