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 2hgp_1_U DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.306 177.300 0.011 0.000 0.000 16 P CA 0.000 63.107 63.100 0.012 0.000 0.000 16 P CB 0.000 31.708 31.700 0.014 0.000 0.000 17 S N 1.429 117.135 115.700 0.011 0.000 2.565 17 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 17 S C -0.440 174.166 174.600 0.010 0.000 1.309 17 S CA -0.543 57.663 58.200 0.010 0.000 1.043 17 S CB 0.168 63.374 63.200 0.010 0.000 0.939 17 S HN 0.315 nan 8.310 nan 0.000 0.504 18 R N 3.448 123.953 120.500 0.008 0.000 2.518 18 R HA 0.357 4.697 4.340 -0.000 0.000 0.296 18 R C -0.462 175.840 176.300 0.004 0.000 1.080 18 R CA -0.509 55.595 56.100 0.007 0.000 0.922 18 R CB 1.427 31.732 30.300 0.007 0.000 1.184 18 R HN 0.720 nan 8.270 nan 0.000 0.445 19 K N 0.281 120.682 120.400 0.002 0.000 2.582 19 K HA 0.198 4.518 4.320 -0.000 0.000 0.191 19 K C 0.273 176.870 176.600 -0.005 0.000 1.593 19 K CA 0.467 56.754 56.287 -0.001 0.000 1.040 19 K CB 1.518 34.017 32.500 -0.001 0.000 1.374 19 K HN 0.510 nan 8.250 nan 0.000 0.608 20 A N 1.287 124.104 122.820 -0.004 0.000 1.807 20 A HA 0.427 4.747 4.320 -0.000 0.000 0.178 20 A C -0.382 177.195 177.584 -0.011 0.000 2.008 20 A CA 0.845 52.876 52.037 -0.011 0.000 1.178 20 A CB 0.220 19.213 19.000 -0.012 0.000 0.966 20 A HN 0.057 nan 8.150 nan 0.000 0.653 21 K N -1.662 118.736 120.400 -0.003 0.000 1.383 21 K HA -0.135 4.185 4.320 -0.000 0.000 0.667 21 K C -0.016 176.578 176.600 -0.010 0.000 2.564 21 K CA 1.816 58.106 56.287 0.005 0.000 1.862 21 K CB -1.083 31.422 32.500 0.009 0.000 2.791 21 K HN 1.554 nan 8.250 nan 0.000 0.165 22 V N -1.440 118.478 119.914 0.007 0.000 3.309 22 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 22 V C 1.863 177.978 176.094 0.035 0.000 1.631 22 V CA 0.753 63.040 62.300 -0.021 0.000 1.018 22 V CB 0.100 31.864 31.823 -0.098 0.000 0.841 22 V HN 0.765 nan 8.190 nan 0.000 0.418 23 K N 2.096 122.541 120.400 0.076 0.000 2.366 23 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 23 K C 1.416 178.058 176.600 0.070 0.000 1.045 23 K CA 1.835 58.181 56.287 0.098 0.000 0.934 23 K CB -0.132 32.416 32.500 0.079 0.000 0.746 23 K HN 0.699 nan 8.250 nan 0.000 0.470 24 A N -0.350 122.492 122.820 0.036 0.000 2.574 24 A HA 0.151 4.471 4.320 -0.000 0.000 0.283 24 A C 1.168 178.751 177.584 -0.002 0.000 1.270 24 A CA -0.292 51.757 52.037 0.021 0.000 0.945 24 A CB 0.183 19.191 19.000 0.013 0.000 1.127 24 A HN 0.254 nan 8.150 nan 0.000 0.522 25 T N -0.089 114.454 114.554 -0.018 0.000 2.809 25 T HA 0.132 4.481 4.350 -0.000 0.000 0.260 25 T C 0.450 175.120 174.700 -0.049 0.000 1.039 25 T CA 1.182 63.246 62.100 -0.061 0.000 1.141 25 T CB -0.187 68.601 68.868 -0.135 0.000 0.869 25 T HN 0.394 nan 8.240 nan 0.000 0.437 26 L N 0.688 121.897 121.223 -0.022 0.000 2.381 26 L HA 0.772 5.112 4.340 -0.000 0.000 0.268 26 L C 0.052 176.952 176.870 0.049 0.000 0.997 26 L CA -0.686 54.146 54.840 -0.013 0.000 0.818 26 L CB 1.538 43.554 42.059 -0.072 0.000 1.310 26 L HN 0.140 nan 8.230 nan 0.000 0.416 27 G N 1.463 110.291 108.800 0.046 0.000 2.531 27 G HA2 0.214 4.174 3.960 -0.000 0.000 0.281 27 G HA3 0.214 4.174 3.960 -0.000 0.000 0.281 27 G C -0.617 174.351 174.900 0.112 0.000 1.382 27 G CA -0.553 44.589 45.100 0.069 0.000 1.045 27 G HN 0.876 nan 8.290 nan 0.000 0.533 28 E N -0.567 119.691 120.200 0.097 0.000 1.171 28 E HA -0.240 4.110 4.350 -0.000 0.000 0.344 28 E C -1.458 175.260 176.600 0.197 0.000 0.544 28 E CA 0.269 56.734 56.400 0.108 0.000 1.283 28 E CB -0.466 29.275 29.700 0.068 0.000 0.485 28 E HN 0.183 nan 8.360 nan 0.000 0.366 29 F N 4.180 124.138 119.950 0.013 0.000 2.507 29 F HA 0.331 4.858 4.527 -0.000 0.000 0.325 29 F C -0.681 175.116 175.800 -0.006 0.000 1.116 29 F CA -1.989 56.018 58.000 0.012 0.000 0.930 29 F CB 1.538 40.562 39.000 0.040 0.000 1.146 29 F HN 0.251 nan 8.300 nan 0.000 0.447 30 D N 4.802 125.068 120.400 -0.224 0.000 2.317 30 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 30 D C 0.658 176.387 176.300 -0.952 0.000 1.174 30 D CA -0.093 53.656 54.000 -0.420 0.000 0.866 30 D CB 0.954 41.644 40.800 -0.183 0.000 1.127 30 D HN 0.485 nan 8.370 nan 0.000 0.467 31 L N 3.303 124.100 121.223 -0.710 0.000 2.217 31 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 31 L C 1.397 178.020 176.870 -0.410 0.000 1.107 31 L CA 0.790 55.233 54.840 -0.661 0.000 0.783 31 L CB -0.489 41.342 42.059 -0.380 0.000 0.919 31 L HN 0.409 nan 8.230 nan 0.000 0.442 32 R N 1.502 121.815 120.500 -0.311 0.000 3.572 32 R HA 0.094 4.434 4.340 -0.000 0.000 0.186 32 R C -0.417 175.715 176.300 -0.279 0.000 1.727 32 R CA 0.254 56.224 56.100 -0.217 0.000 1.267 32 R CB -1.019 29.189 30.300 -0.154 0.000 1.318 32 R HN 0.341 nan 8.270 nan 0.000 0.718 33 D N -0.935 119.271 120.400 -0.323 0.000 3.831 33 D HA 0.249 4.889 4.640 -0.000 0.000 0.327 33 D C -0.222 175.760 176.300 -0.530 0.000 1.505 33 D CA -0.235 53.414 54.000 -0.585 0.000 0.976 33 D CB 0.419 41.040 40.800 -0.298 0.000 1.421 33 D HN 0.079 nan 8.370 nan 0.000 0.624 34 Y N -2.619 117.725 120.300 0.074 0.000 2.728 34 Y HA 0.295 4.845 4.550 -0.000 0.000 0.329 34 Y C 0.804 176.749 175.900 0.076 0.000 0.876 34 Y CA -0.419 57.721 58.100 0.067 0.000 0.876 34 Y CB -0.564 37.920 38.460 0.041 0.000 1.370 34 Y HN 0.195 nan 8.280 nan 0.000 0.543 35 R N 2.486 123.242 120.500 0.426 0.000 2.858 35 R HA 0.136 4.476 4.340 -0.000 0.000 0.228 35 R C 0.031 176.412 176.300 0.135 0.000 1.471 35 R CA 0.247 56.520 56.100 0.288 0.000 1.342 35 R CB -0.819 29.666 30.300 0.309 0.000 1.152 35 R HN 0.428 nan 8.270 nan 0.000 0.521 36 N N 0.275 119.052 118.700 0.128 0.000 2.839 36 N HA 0.010 4.750 4.740 -0.000 0.000 0.314 36 N C 1.160 176.703 175.510 0.055 0.000 1.449 36 N CA -0.347 52.754 53.050 0.083 0.000 1.050 36 N CB 0.507 39.077 38.487 0.138 0.000 1.364 36 N HN -0.042 nan 8.380 nan 0.000 0.512 37 V N 0.788 120.736 119.914 0.056 0.000 2.255 37 V HA -0.458 3.662 4.120 -0.000 0.000 0.258 37 V C 2.526 178.630 176.094 0.018 0.000 1.069 37 V CA 2.255 64.578 62.300 0.038 0.000 1.082 37 V CB -0.994 30.842 31.823 0.021 0.000 0.707 37 V HN 0.631 nan 8.190 nan 0.000 0.466 38 E N 1.184 121.375 120.200 -0.015 0.000 2.002 38 E HA -0.249 4.101 4.350 -0.000 0.000 0.213 38 E C 2.180 178.740 176.600 -0.066 0.000 1.024 38 E CA 2.179 58.550 56.400 -0.048 0.000 0.876 38 E CB -1.466 28.192 29.700 -0.070 0.000 0.799 38 E HN 0.410 nan 8.360 nan 0.000 0.497 39 V N 2.314 122.144 119.914 -0.141 0.000 2.278 39 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 39 V C 2.832 179.006 176.094 0.135 0.000 1.062 39 V CA 2.342 64.528 62.300 -0.190 0.000 1.038 39 V CB -0.836 30.567 31.823 -0.700 0.000 0.646 39 V HN 0.250 nan 8.190 nan 0.000 0.447 40 L N -0.665 120.657 121.223 0.165 0.000 1.970 40 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 40 L C 2.549 179.644 176.870 0.375 0.000 1.071 40 L CA 2.175 57.212 54.840 0.329 0.000 0.751 40 L CB -1.028 41.149 42.059 0.197 0.000 0.889 40 L HN 0.251 nan 8.230 nan 0.000 0.432 41 K N 0.440 120.933 120.400 0.154 0.000 2.127 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 41 K C 1.708 178.323 176.600 0.025 0.000 1.050 41 K CA 1.613 57.948 56.287 0.080 0.000 0.929 41 K CB -0.306 32.199 32.500 0.008 0.000 0.715 41 K HN 0.225 nan 8.250 nan 0.000 0.457 42 R N -0.040 120.384 120.500 -0.127 0.000 2.688 42 R HA -0.124 4.216 4.340 -0.000 0.000 0.214 42 R C -0.134 175.468 176.300 -1.164 0.000 1.592 42 R CA 0.598 56.366 56.100 -0.554 0.000 1.418 42 R CB -0.329 29.584 30.300 -0.646 0.000 0.919 42 R HN 0.240 nan 8.270 nan 0.000 0.495 43 F N -2.796 117.160 119.950 0.011 0.000 3.145 43 F HA 0.034 4.561 4.527 -0.000 0.000 0.358 43 F C 0.834 176.649 175.800 0.026 0.000 1.216 43 F CA -0.536 57.478 58.000 0.024 0.000 0.984 43 F CB -0.133 38.891 39.000 0.041 0.000 1.479 43 F HN -0.122 nan 8.300 nan 0.000 0.506 44 L N -0.351 120.952 121.223 0.135 0.000 2.156 44 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 44 L C 1.551 178.459 176.870 0.064 0.000 1.095 44 L CA 0.598 55.498 54.840 0.100 0.000 0.770 44 L CB -1.569 40.530 42.059 0.067 0.000 0.914 44 L HN 0.224 nan 8.230 nan 0.000 0.439 45 S N -0.648 115.072 115.700 0.033 0.000 3.525 45 S HA -0.380 4.090 4.470 -0.000 0.000 0.629 45 S C 1.021 175.633 174.600 0.021 0.000 2.621 45 S CA 1.079 59.293 58.200 0.023 0.000 3.752 45 S CB -1.430 61.792 63.200 0.036 0.000 0.260 45 S HN 0.509 nan 8.310 nan 0.000 1.214 46 E N 0.820 121.034 120.200 0.023 0.000 2.075 46 E HA 0.278 4.628 4.350 -0.000 0.000 0.193 46 E C 1.607 178.223 176.600 0.027 0.000 0.950 46 E CA 1.268 57.680 56.400 0.020 0.000 0.859 46 E CB -0.417 29.293 29.700 0.016 0.000 0.846 46 E HN 0.700 nan 8.360 nan 0.000 0.467 47 T N 1.084 115.659 114.554 0.034 0.000 3.624 47 T HA 0.256 4.606 4.350 -0.000 0.000 0.231 47 T C 0.553 175.290 174.700 0.061 0.000 0.865 47 T CA 0.497 62.623 62.100 0.044 0.000 0.926 47 T CB -0.739 68.155 68.868 0.043 0.000 1.189 47 T HN 0.449 nan 8.240 nan 0.000 0.640 48 G N 2.208 111.041 108.800 0.056 0.000 2.449 48 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.304 48 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.304 48 G C 0.616 175.573 174.900 0.095 0.000 0.962 48 G CA 0.730 45.873 45.100 0.073 0.000 0.943 48 G HN 0.481 nan 8.290 nan 0.000 0.514 49 K N -0.833 119.617 120.400 0.082 0.000 2.943 49 K HA 0.549 4.869 4.320 -0.000 0.000 0.332 49 K C 1.124 177.782 176.600 0.096 0.000 1.060 49 K CA 0.307 56.642 56.287 0.081 0.000 1.052 49 K CB 0.282 32.820 32.500 0.064 0.000 1.033 49 K HN 0.224 nan 8.250 nan 0.000 0.440 50 I N 1.736 122.359 120.570 0.089 0.000 2.595 50 I HA 0.078 4.248 4.170 -0.000 0.000 0.276 50 I C -1.336 174.846 176.117 0.108 0.000 1.109 50 I CA -0.764 60.597 61.300 0.101 0.000 1.084 50 I CB 1.208 39.248 38.000 0.067 0.000 1.206 50 I HN 0.219 nan 8.210 nan 0.000 0.486 51 L N 8.995 130.311 121.223 0.156 0.000 2.774 51 L HA 0.058 4.398 4.340 -0.000 0.000 0.279 51 L C -1.486 175.477 176.870 0.155 0.000 1.137 51 L CA -0.728 54.203 54.840 0.150 0.000 1.021 51 L CB -1.271 40.886 42.059 0.165 0.000 1.366 51 L HN 0.311 nan 8.230 nan 0.000 0.471 52 P HA -0.145 nan 4.420 nan 0.000 0.273 52 P C 0.961 178.303 177.300 0.070 0.000 1.237 52 P CA -0.249 62.893 63.100 0.069 0.000 0.813 52 P CB 0.661 32.391 31.700 0.049 0.000 0.930 53 R N 0.657 121.185 120.500 0.048 0.000 2.119 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 53 R C 2.205 178.535 176.300 0.048 0.000 1.146 53 R CA 1.862 57.987 56.100 0.043 0.000 0.962 53 R CB -1.198 29.118 30.300 0.028 0.000 0.863 53 R HN 0.432 nan 8.270 nan 0.000 0.442 54 R N 0.543 121.070 120.500 0.044 0.000 2.350 54 R HA -0.141 4.199 4.340 -0.000 0.000 0.246 54 R C 1.123 177.452 176.300 0.047 0.000 1.182 54 R CA 1.587 57.711 56.100 0.040 0.000 1.030 54 R CB 0.045 30.367 30.300 0.036 0.000 0.861 54 R HN 0.096 nan 8.270 nan 0.000 0.483 55 R N -3.130 117.410 120.500 0.068 0.000 2.851 55 R HA 0.093 4.433 4.340 -0.000 0.000 0.177 55 R C 1.702 178.067 176.300 0.109 0.000 0.888 55 R CA 1.185 57.330 56.100 0.075 0.000 1.326 55 R CB -0.422 29.924 30.300 0.077 0.000 1.668 55 R HN 0.410 nan 8.270 nan 0.000 0.575 56 T N -1.304 113.344 114.554 0.156 0.000 3.067 56 T HA 0.064 4.414 4.350 -0.000 0.000 0.261 56 T C 1.298 176.072 174.700 0.122 0.000 1.110 56 T CA 0.795 63.019 62.100 0.206 0.000 1.113 56 T CB -0.152 68.853 68.868 0.229 0.000 0.917 56 T HN 0.388 nan 8.240 nan 0.000 0.499 57 G N 1.715 110.564 108.800 0.082 0.000 2.424 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.294 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.294 57 G C -0.216 174.716 174.900 0.052 0.000 0.939 57 G CA 0.353 45.487 45.100 0.056 0.000 1.143 57 G HN 0.674 nan 8.290 nan 0.000 0.507 58 L N 1.322 122.574 121.223 0.047 0.000 2.316 58 L HA 0.402 4.742 4.340 -0.000 0.000 0.280 58 L C 1.273 178.151 176.870 0.013 0.000 1.006 58 L CA -0.436 54.423 54.840 0.032 0.000 0.836 58 L CB 1.487 43.564 42.059 0.031 0.000 1.221 58 L HN 0.515 nan 8.230 nan 0.000 0.418 59 S N 1.730 117.435 115.700 0.009 0.000 2.511 59 S HA -0.149 4.321 4.470 -0.000 0.000 0.279 59 S C 1.548 176.145 174.600 -0.004 0.000 1.330 59 S CA 0.290 58.492 58.200 0.002 0.000 1.017 59 S CB 0.323 63.523 63.200 -0.001 0.000 0.800 59 S HN 0.837 nan 8.310 nan 0.000 0.498 60 G N 1.681 110.479 108.800 -0.005 0.000 2.574 60 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 60 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 60 G C 1.339 176.230 174.900 -0.015 0.000 1.173 60 G CA 1.465 46.560 45.100 -0.008 0.000 0.772 60 G HN 0.772 nan 8.290 nan 0.000 0.585 61 K N 0.223 120.613 120.400 -0.017 0.000 2.059 61 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 61 K C 2.530 179.109 176.600 -0.035 0.000 1.050 61 K CA 1.627 57.899 56.287 -0.025 0.000 0.927 61 K CB -0.233 32.252 32.500 -0.024 0.000 0.714 61 K HN 0.265 nan 8.250 nan 0.000 0.447 62 E N 0.184 120.365 120.200 -0.031 0.000 1.998 62 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 62 E C 2.083 178.653 176.600 -0.050 0.000 1.003 62 E CA 1.145 57.520 56.400 -0.042 0.000 0.829 62 E CB -0.648 29.038 29.700 -0.023 0.000 0.777 62 E HN 0.154 nan 8.360 nan 0.000 0.460 63 Q N 0.751 120.530 119.800 -0.034 0.000 2.156 63 Q HA -0.189 4.151 4.340 -0.000 0.000 0.211 63 Q C 2.095 178.069 176.000 -0.043 0.000 0.995 63 Q CA 1.685 57.465 55.803 -0.037 0.000 0.877 63 Q CB -0.201 28.528 28.738 -0.016 0.000 0.920 63 Q HN 0.177 nan 8.270 nan 0.000 0.416 64 R N -0.231 120.247 120.500 -0.036 0.000 2.187 64 R HA -0.121 4.219 4.340 -0.000 0.000 0.215 64 R C 2.408 178.680 176.300 -0.047 0.000 1.106 64 R CA 1.812 57.891 56.100 -0.035 0.000 0.869 64 R CB -1.070 29.213 30.300 -0.029 0.000 0.789 64 R HN 0.443 nan 8.270 nan 0.000 0.447 65 I N 0.901 121.438 120.570 -0.055 0.000 2.194 65 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 65 I C 2.430 178.494 176.117 -0.089 0.000 1.093 65 I CA 1.488 62.748 61.300 -0.067 0.000 1.355 65 I CB -1.046 36.907 38.000 -0.079 0.000 1.046 65 I HN 0.126 nan 8.210 nan 0.000 0.413 66 L N 2.005 123.161 121.223 -0.111 0.000 1.989 66 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 66 L C 2.824 179.620 176.870 -0.124 0.000 1.071 66 L CA 2.110 56.859 54.840 -0.152 0.000 0.749 66 L CB -1.886 40.065 42.059 -0.181 0.000 0.890 66 L HN 0.218 nan 8.230 nan 0.000 0.431 67 A N 0.574 123.337 122.820 -0.096 0.000 1.842 67 A HA -0.337 3.983 4.320 -0.000 0.000 0.217 67 A C 2.383 179.946 177.584 -0.036 0.000 1.206 67 A CA 2.797 54.796 52.037 -0.062 0.000 0.630 67 A CB -1.019 17.956 19.000 -0.041 0.000 0.839 67 A HN 0.571 nan 8.150 nan 0.000 0.447 68 K N -0.895 119.487 120.400 -0.030 0.000 2.090 68 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 68 K C 1.893 178.497 176.600 0.008 0.000 1.055 68 K CA 2.870 59.151 56.287 -0.011 0.000 0.941 68 K CB -1.155 31.335 32.500 -0.017 0.000 0.722 68 K HN 0.473 nan 8.250 nan 0.000 0.458 69 T N 0.924 115.475 114.554 -0.006 0.000 2.777 69 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 69 T C 1.794 176.526 174.700 0.054 0.000 1.040 69 T CA 1.444 63.563 62.100 0.032 0.000 1.141 69 T CB -0.276 68.591 68.868 -0.001 0.000 0.868 69 T HN 0.233 nan 8.240 nan 0.000 0.444 70 I N 1.167 121.748 120.570 0.017 0.000 2.147 70 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 70 I C 2.499 178.662 176.117 0.077 0.000 1.059 70 I CA 1.645 62.968 61.300 0.039 0.000 1.320 70 I CB -0.510 37.496 38.000 0.009 0.000 1.021 70 I HN 0.285 nan 8.210 nan 0.000 0.415 71 K N 0.831 121.267 120.400 0.059 0.000 1.969 71 K HA -0.205 4.115 4.320 -0.000 0.000 0.223 71 K C 2.083 178.736 176.600 0.089 0.000 1.048 71 K CA 1.743 58.072 56.287 0.069 0.000 0.983 71 K CB -0.485 32.038 32.500 0.038 0.000 0.738 71 K HN 0.289 nan 8.250 nan 0.000 0.446 72 R N 0.551 121.100 120.500 0.083 0.000 2.227 72 R HA -0.291 4.049 4.340 -0.000 0.000 0.259 72 R C 2.419 178.780 176.300 0.101 0.000 1.139 72 R CA 1.794 57.950 56.100 0.094 0.000 0.969 72 R CB -0.980 29.410 30.300 0.148 0.000 0.903 72 R HN 0.371 nan 8.270 nan 0.000 0.452 73 A N 1.516 124.415 122.820 0.132 0.000 1.834 73 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 73 A C 2.236 179.882 177.584 0.104 0.000 1.203 73 A CA 1.859 53.973 52.037 0.128 0.000 0.621 73 A CB -0.474 18.605 19.000 0.132 0.000 0.841 73 A HN 0.220 nan 8.150 nan 0.000 0.446 74 R N 0.071 120.660 120.500 0.148 0.000 2.103 74 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 74 R C 1.843 178.281 176.300 0.230 0.000 1.142 74 R CA 1.460 57.694 56.100 0.223 0.000 0.960 74 R CB -0.995 29.650 30.300 0.575 0.000 0.858 74 R HN 0.665 nan 8.270 nan 0.000 0.439 75 I N 0.215 120.896 120.570 0.186 0.000 2.546 75 I HA -0.398 3.772 4.170 -0.000 0.000 0.199 75 I C 1.846 178.016 176.117 0.088 0.000 0.936 75 I CA 1.425 62.800 61.300 0.126 0.000 1.276 75 I CB -0.561 37.477 38.000 0.063 0.000 0.989 75 I HN 0.094 nan 8.210 nan 0.000 0.371 76 L N 0.081 121.321 121.223 0.029 0.000 2.081 76 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 76 L C 1.141 178.016 176.870 0.009 0.000 1.080 76 L CA 1.887 56.726 54.840 -0.002 0.000 0.754 76 L CB -2.419 39.604 42.059 -0.061 0.000 0.893 76 L HN 0.787 nan 8.230 nan 0.000 0.433 77 G N -2.090 106.718 108.800 0.013 0.000 2.293 77 G HA2 0.057 4.017 3.960 -0.000 0.000 0.282 77 G HA3 0.057 4.017 3.960 -0.000 0.000 0.282 77 G C -0.675 174.202 174.900 -0.039 0.000 1.299 77 G CA -0.563 44.520 45.100 -0.029 0.000 1.018 77 G HN 0.067 nan 8.290 nan 0.000 0.478 78 L N -0.613 120.566 121.223 -0.073 0.000 3.315 78 L HA 0.082 4.422 4.340 -0.000 0.000 0.667 78 L C -0.314 176.524 176.870 -0.054 0.000 1.285 78 L CA 0.679 55.489 54.840 -0.051 0.000 1.127 78 L CB -2.060 39.994 42.059 -0.009 0.000 1.759 78 L HN 2.295 nan 8.230 nan 0.000 0.886 79 L N -2.042 119.110 121.223 -0.119 0.000 5.535 79 L HA 0.156 4.496 4.340 -0.000 0.000 0.238 79 L C -1.989 174.706 176.870 -0.292 0.000 1.179 79 L CA -0.762 54.009 54.840 -0.115 0.000 0.842 79 L CB -0.710 41.333 42.059 -0.027 0.000 1.542 79 L HN 0.006 nan 8.230 nan 0.000 0.313 80 P HA -0.120 nan 4.420 nan 0.000 0.234 80 P C 0.977 178.059 177.300 -0.365 0.000 1.162 80 P CA 0.848 63.708 63.100 -0.400 0.000 0.759 80 P CB -0.345 31.268 31.700 -0.145 0.000 0.813 81 F N -1.595 118.372 119.950 0.029 0.000 2.806 81 F HA -0.164 4.363 4.527 -0.000 0.000 0.214 81 F C 0.074 175.887 175.800 0.023 0.000 1.045 81 F CA 0.632 58.648 58.000 0.027 0.000 0.810 81 F CB -3.201 35.813 39.000 0.022 0.000 0.651 81 F HN 0.250 nan 8.300 nan 0.000 0.832 82 T N -1.198 113.506 114.554 0.250 0.000 2.969 82 T HA 0.327 4.677 4.350 -0.000 0.000 0.344 82 T C -1.454 173.315 174.700 0.115 0.000 1.610 82 T CA -0.125 62.079 62.100 0.173 0.000 1.228 82 T CB 0.033 69.017 68.868 0.194 0.000 2.125 82 T HN 1.139 nan 8.240 nan 0.000 0.530 83 E N 1.373 121.617 120.200 0.075 0.000 2.472 83 E HA 0.364 4.714 4.350 -0.000 0.000 0.290 83 E C -1.320 175.300 176.600 0.034 0.000 1.059 83 E CA -0.859 55.567 56.400 0.044 0.000 0.861 83 E CB 0.888 30.597 29.700 0.015 0.000 1.213 83 E HN 0.666 nan 8.360 nan 0.000 0.425 84 K N 1.586 122.002 120.400 0.027 0.000 2.513 84 K HA -0.071 4.249 4.320 -0.000 0.000 0.275 84 K C 0.245 176.855 176.600 0.017 0.000 1.025 84 K CA 0.001 56.300 56.287 0.021 0.000 1.125 84 K CB -0.291 32.218 32.500 0.015 0.000 0.843 84 K HN 0.423 nan 8.250 nan 0.000 0.486 85 L N 3.551 124.784 121.223 0.017 0.000 2.312 85 L HA 0.226 4.566 4.340 -0.000 0.000 0.281 85 L C -0.713 176.163 176.870 0.010 0.000 1.070 85 L CA -0.432 54.417 54.840 0.014 0.000 0.805 85 L CB 1.618 43.686 42.059 0.016 0.000 1.174 85 L HN 0.323 nan 8.230 nan 0.000 0.434 86 V N 7.376 127.294 119.914 0.007 0.000 2.328 86 V HA 0.638 4.758 4.120 -0.000 0.000 0.278 86 V C 0.524 176.620 176.094 0.003 0.000 1.021 86 V CA 0.001 62.303 62.300 0.004 0.000 0.838 86 V CB 0.664 32.489 31.823 0.002 0.000 0.999 86 V HN 1.008 nan 8.190 nan 0.000 0.447 87 R N 3.523 124.025 120.500 0.004 0.000 2.330 87 R HA -0.045 4.295 4.340 -0.000 0.000 0.028 87 R C 0.749 177.051 176.300 0.004 0.000 0.824 87 R CA 0.286 56.388 56.100 0.003 0.000 3.402 87 R CB -0.527 29.774 30.300 0.003 0.000 0.754 87 R HN 0.578 nan 8.270 nan 0.000 0.570 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.006 0.000 0.838 88 K CB 0.000 32.504 32.500 0.007 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543