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 1vku_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXERKKLI AKFVEIASEK XGKDLETVDE ENTFKELGFD SIDVIDLVXF DATA SEQUENCE FEDEFALRIE DEEISKIRKV KDLIDIVIKK LEEID 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.171 175.328 -0.262 0.000 0.993 -2 H CA 0.000 55.896 56.048 -0.254 0.000 1.023 -2 H CB 0.000 29.499 29.762 -0.439 0.000 1.292 -1 H N 3.846 122.873 119.070 -0.071 0.000 2.914 -1 H HA 0.142 4.699 4.556 0.001 0.000 0.264 -1 H C 0.142 175.446 175.328 -0.041 0.000 1.433 -1 H CA -0.538 55.488 56.048 -0.037 0.000 1.342 -1 H CB -0.544 29.215 29.762 -0.004 0.000 1.582 -1 H HN 0.569 nan 8.280 nan 0.000 0.525 3 R N 1.642 122.157 120.500 0.025 0.000 2.062 3 R HA 0.096 4.437 4.340 0.001 0.000 0.229 3 R C 2.404 178.733 176.300 0.048 0.000 1.128 3 R CA 1.486 57.598 56.100 0.020 0.000 0.960 3 R CB -0.243 30.061 30.300 0.007 0.000 0.855 3 R HN 0.062 nan 8.270 nan 0.000 0.432 4 K N 1.667 122.099 120.400 0.052 0.000 2.074 4 K HA -0.208 4.112 4.320 0.001 0.000 0.209 4 K C 1.813 178.466 176.600 0.088 0.000 1.048 4 K CA 1.673 57.998 56.287 0.063 0.000 0.926 4 K CB 0.060 32.591 32.500 0.051 0.000 0.713 4 K HN 0.085 nan 8.250 nan 0.000 0.444 5 K N 0.368 120.824 120.400 0.093 0.000 2.057 5 K HA -0.090 4.230 4.320 0.001 0.000 0.206 5 K C 2.199 178.907 176.600 0.179 0.000 1.050 5 K CA 1.308 57.669 56.287 0.124 0.000 0.935 5 K CB -0.102 32.469 32.500 0.119 0.000 0.715 5 K HN 0.150 nan 8.250 nan 0.000 0.439 6 L N 0.731 122.054 121.223 0.166 0.000 2.141 6 L HA -0.127 4.214 4.340 0.001 0.000 0.209 6 L C 2.264 179.322 176.870 0.313 0.000 1.094 6 L CA 0.847 55.833 54.840 0.244 0.000 0.763 6 L CB -0.338 41.775 42.059 0.089 0.000 0.908 6 L HN 0.157 nan 8.230 nan 0.000 0.437 7 I N 0.009 120.712 120.570 0.222 0.000 2.226 7 I HA -0.268 3.903 4.170 0.001 0.000 0.245 7 I C 2.785 179.061 176.117 0.266 0.000 1.100 7 I CA 1.161 62.628 61.300 0.278 0.000 1.374 7 I CB -0.406 37.698 38.000 0.173 0.000 1.057 7 I HN 0.189 nan 8.210 nan 0.000 0.413 8 A N 0.533 123.464 122.820 0.185 0.000 1.933 8 A HA -0.250 4.070 4.320 0.001 0.000 0.218 8 A C 2.262 179.934 177.584 0.147 0.000 1.175 8 A CA 1.867 53.981 52.037 0.128 0.000 0.628 8 A CB -0.399 18.658 19.000 0.095 0.000 0.814 8 A HN 0.238 nan 8.150 nan 0.000 0.444 9 K N -0.717 119.825 120.400 0.236 0.000 2.025 9 K HA -0.109 4.212 4.320 0.001 0.000 0.207 9 K C 1.613 178.365 176.600 0.254 0.000 1.049 9 K CA 1.498 57.915 56.287 0.216 0.000 0.933 9 K CB -0.642 32.064 32.500 0.343 0.000 0.714 9 K HN 0.346 nan 8.250 nan 0.000 0.438 10 F N 0.746 120.913 119.950 0.362 0.000 2.065 10 F HA -0.214 4.313 4.527 0.000 0.000 0.298 10 F C 1.716 177.643 175.800 0.213 0.000 1.112 10 F CA 1.600 59.840 58.000 0.400 0.000 1.212 10 F CB -0.876 38.363 39.000 0.399 0.000 0.975 10 F HN -0.112 nan 8.300 nan 0.000 0.476 11 V N 0.954 120.772 119.914 -0.161 0.000 2.343 11 V HA -0.298 3.823 4.120 0.001 0.000 0.247 11 V C 2.530 178.546 176.094 -0.131 0.000 1.051 11 V CA 2.241 64.369 62.300 -0.287 0.000 1.036 11 V CB -0.836 30.890 31.823 -0.163 0.000 0.654 11 V HN 0.524 nan 8.190 nan 0.000 0.451 12 E N 0.135 120.302 120.200 -0.056 0.000 2.072 12 E HA -0.201 4.149 4.350 0.001 0.000 0.191 12 E C 2.250 178.795 176.600 -0.092 0.000 0.985 12 E CA 1.567 57.929 56.400 -0.063 0.000 0.801 12 E CB -0.148 29.523 29.700 -0.049 0.000 0.750 12 E HN 0.601 nan 8.360 nan 0.000 0.452 13 I N 1.306 121.822 120.570 -0.090 0.000 2.179 13 I HA -0.250 3.921 4.170 0.001 0.000 0.242 13 I C 2.697 178.778 176.117 -0.059 0.000 1.088 13 I CA 1.069 62.282 61.300 -0.145 0.000 1.357 13 I CB -0.365 37.550 38.000 -0.142 0.000 1.051 13 I HN 0.188 nan 8.210 nan 0.000 0.409 14 A N -0.343 122.512 122.820 0.060 0.000 1.908 14 A HA -0.271 4.049 4.320 0.001 0.000 0.218 14 A C 2.489 180.085 177.584 0.020 0.000 1.181 14 A CA 2.473 54.595 52.037 0.141 0.000 0.627 14 A CB -0.802 18.292 19.000 0.157 0.000 0.818 14 A HN 0.423 nan 8.150 nan 0.000 0.445 15 S N -1.085 114.591 115.700 -0.040 0.000 2.362 15 S HA -0.113 4.358 4.470 0.001 0.000 0.221 15 S C 1.955 176.515 174.600 -0.066 0.000 1.032 15 S CA 1.445 59.615 58.200 -0.051 0.000 0.973 15 S CB -0.259 62.907 63.200 -0.057 0.000 0.849 15 S HN 0.651 nan 8.310 nan 0.000 0.465 16 E N 0.180 120.322 120.200 -0.097 0.000 2.086 16 E HA 0.038 4.389 4.350 0.001 0.000 0.190 16 E C 0.517 177.025 176.600 -0.153 0.000 0.975 16 E CA 0.568 56.898 56.400 -0.117 0.000 0.813 16 E CB 0.185 29.805 29.700 -0.133 0.000 0.768 16 E HN 0.292 nan 8.360 nan 0.000 0.457 20 K N 1.161 121.534 120.400 -0.046 0.000 2.358 20 K HA 0.428 4.749 4.320 0.001 0.000 0.260 20 K C -1.567 175.014 176.600 -0.032 0.000 0.956 20 K CA -0.779 55.472 56.287 -0.060 0.000 0.834 20 K CB 2.116 34.546 32.500 -0.116 0.000 1.102 20 K HN 0.092 nan 8.250 nan 0.000 0.431 21 D N 4.012 124.395 120.400 -0.029 0.000 2.317 21 D HA 0.164 4.805 4.640 0.001 0.000 0.234 21 D C 0.298 176.590 176.300 -0.014 0.000 1.112 21 D CA -0.221 53.764 54.000 -0.025 0.000 0.840 21 D CB 0.862 41.649 40.800 -0.022 0.000 1.078 21 D HN 0.419 nan 8.370 nan 0.000 0.486 22 L N 2.485 123.692 121.223 -0.027 0.000 2.425 22 L HA 0.084 4.424 4.340 0.001 0.000 0.215 22 L C 1.760 178.618 176.870 -0.020 0.000 1.065 22 L CA 0.016 54.847 54.840 -0.015 0.000 0.842 22 L CB -0.357 41.664 42.059 -0.064 0.000 1.033 22 L HN 0.517 nan 8.230 nan 0.000 0.474 23 E N -0.064 120.116 120.200 -0.034 0.000 3.871 23 E HA -0.349 4.001 4.350 0.001 0.000 0.251 23 E C 0.650 177.239 176.600 -0.019 0.000 1.260 23 E CA 2.223 58.609 56.400 -0.024 0.000 2.039 23 E CB -1.360 28.333 29.700 -0.012 0.000 1.794 23 E HN 0.487 nan 8.360 nan 0.000 0.307 24 T N 1.813 116.363 114.554 -0.006 0.000 3.029 24 T HA 0.592 4.942 4.350 0.001 0.000 0.346 24 T C -0.344 174.362 174.700 0.010 0.000 1.211 24 T CA 0.207 62.308 62.100 0.002 0.000 1.009 24 T CB 0.854 69.725 68.868 0.005 0.000 1.084 24 T HN 0.410 nan 8.240 nan 0.000 0.536 25 V N 3.854 123.777 119.914 0.015 0.000 2.488 25 V HA 0.219 4.340 4.120 0.001 0.000 0.277 25 V C 0.450 176.566 176.094 0.037 0.000 1.046 25 V CA -0.619 61.705 62.300 0.040 0.000 0.986 25 V CB 1.198 33.067 31.823 0.076 0.000 0.989 25 V HN 0.712 nan 8.190 nan 0.000 0.475 26 D N 3.537 123.949 120.400 0.020 0.000 2.232 26 D HA 0.170 4.810 4.640 0.001 0.000 0.242 26 D C 1.033 177.319 176.300 -0.024 0.000 1.093 26 D CA -0.318 53.683 54.000 0.000 0.000 0.845 26 D CB 1.693 42.489 40.800 -0.008 0.000 1.124 26 D HN 0.645 nan 8.370 nan 0.000 0.467 27 E N 1.752 121.933 120.200 -0.031 0.000 2.233 27 E HA -0.203 4.147 4.350 0.001 0.000 0.199 27 E C 0.814 177.350 176.600 -0.107 0.000 1.004 27 E CA 1.003 57.358 56.400 -0.074 0.000 0.819 27 E CB 0.406 30.073 29.700 -0.055 0.000 0.738 27 E HN 0.477 nan 8.360 nan 0.000 0.478 28 E N 0.360 120.515 120.200 -0.075 0.000 2.427 28 E HA -0.007 4.344 4.350 0.001 0.000 0.196 28 E C -0.016 176.534 176.600 -0.084 0.000 1.028 28 E CA 0.121 56.478 56.400 -0.071 0.000 0.864 28 E CB -0.285 29.389 29.700 -0.043 0.000 0.813 28 E HN 0.335 nan 8.360 nan 0.000 0.514 29 N N 1.505 120.146 118.700 -0.097 0.000 2.458 29 N HA -0.001 4.740 4.740 0.001 0.000 0.258 29 N C 0.196 175.599 175.510 -0.178 0.000 1.219 29 N CA 0.270 53.259 53.050 -0.102 0.000 0.902 29 N CB 0.599 39.037 38.487 -0.082 0.000 1.076 29 N HN -0.018 nan 8.380 nan 0.000 0.455 30 T N -0.893 113.599 114.554 -0.103 0.000 2.899 30 T HA 0.135 4.486 4.350 0.001 0.000 0.295 30 T C 0.908 175.546 174.700 -0.102 0.000 1.033 30 T CA -0.448 61.599 62.100 -0.089 0.000 1.084 30 T CB 0.382 69.257 68.868 0.013 0.000 0.979 30 T HN 0.272 nan 8.240 nan 0.000 0.532 31 F N 0.820 120.769 119.950 -0.002 0.000 2.216 31 F HA 0.082 4.610 4.527 0.001 0.000 0.300 31 F C 2.544 178.460 175.800 0.194 0.000 1.085 31 F CA 1.392 59.413 58.000 0.035 0.000 1.326 31 F CB -0.387 38.578 39.000 -0.059 0.000 1.027 31 F HN 0.680 nan 8.300 nan 0.000 0.497 32 K N 1.102 121.682 120.400 0.301 0.000 2.009 32 K HA -0.262 4.059 4.320 0.001 0.000 0.210 32 K C 2.098 178.811 176.600 0.188 0.000 1.049 32 K CA 2.018 58.439 56.287 0.224 0.000 0.929 32 K CB -0.362 32.224 32.500 0.143 0.000 0.714 32 K HN 0.468 nan 8.250 nan 0.000 0.440 33 E N 0.734 121.017 120.200 0.139 0.000 2.204 33 E HA -0.185 4.165 4.350 0.001 0.000 0.194 33 E C 1.728 178.418 176.600 0.151 0.000 0.989 33 E CA 0.908 57.375 56.400 0.111 0.000 0.824 33 E CB -0.270 29.468 29.700 0.064 0.000 0.756 33 E HN 0.389 nan 8.360 nan 0.000 0.477 34 L N 0.502 121.866 121.223 0.235 0.000 2.610 34 L HA 0.138 4.479 4.340 0.001 0.000 0.232 34 L C 1.276 178.369 176.870 0.372 0.000 1.149 34 L CA 0.548 55.593 54.840 0.343 0.000 0.872 34 L CB -0.353 41.999 42.059 0.489 0.000 0.992 34 L HN 0.517 nan 8.230 nan 0.000 0.447 35 G N -0.113 108.858 108.800 0.286 0.000 2.137 35 G HA2 -0.293 3.668 3.960 0.001 0.000 0.237 35 G HA3 -0.293 3.668 3.960 0.001 0.000 0.237 35 G C -0.128 174.832 174.900 0.099 0.000 1.002 35 G CA -0.437 44.747 45.100 0.140 0.000 0.702 35 G HN 0.176 nan 8.290 nan 0.000 0.515 36 F N 1.987 122.055 119.950 0.198 0.000 2.404 36 F HA 0.502 5.030 4.527 0.003 0.000 0.354 36 F C 0.801 176.678 175.800 0.128 0.000 1.122 36 F CA -0.854 57.261 58.000 0.192 0.000 1.080 36 F CB 1.204 40.384 39.000 0.301 0.000 1.131 36 F HN 0.264 nan 8.300 nan 0.000 0.471 37 D N 0.308 120.830 120.400 0.204 0.000 2.511 37 D HA 0.129 4.770 4.640 0.001 0.000 0.276 37 D C 1.201 177.565 176.300 0.107 0.000 1.220 37 D CA -0.229 53.851 54.000 0.133 0.000 1.077 37 D CB 0.240 41.085 40.800 0.075 0.000 1.126 37 D HN 0.387 nan 8.370 nan 0.000 0.583 38 S N -0.701 115.034 115.700 0.060 0.000 2.382 38 S HA -0.142 4.328 4.470 0.001 0.000 0.228 38 S C 2.126 176.733 174.600 0.012 0.000 1.027 38 S CA 0.657 58.871 58.200 0.024 0.000 0.991 38 S CB -0.769 62.440 63.200 0.016 0.000 0.823 38 S HN 0.557 nan 8.310 nan 0.000 0.469 39 I N 2.136 122.722 120.570 0.025 0.000 2.353 39 I HA -0.122 4.049 4.170 0.001 0.000 0.248 39 I C 2.065 178.205 176.117 0.038 0.000 1.119 39 I CA 1.281 62.592 61.300 0.018 0.000 1.417 39 I CB -0.440 37.571 38.000 0.017 0.000 1.078 39 I HN 0.212 nan 8.210 nan 0.000 0.421 40 D N 0.671 121.122 120.400 0.086 0.000 2.117 40 D HA -0.123 4.517 4.640 0.001 0.000 0.198 40 D C 2.398 178.803 176.300 0.175 0.000 0.982 40 D CA 1.085 55.191 54.000 0.177 0.000 0.828 40 D CB -0.224 40.734 40.800 0.264 0.000 0.967 40 D HN 0.126 nan 8.370 nan 0.000 0.464 41 V N 1.361 121.296 119.914 0.036 0.000 2.343 41 V HA -0.230 3.890 4.120 0.001 0.000 0.247 41 V C 2.546 178.570 176.094 -0.117 0.000 1.051 41 V CA 1.130 63.316 62.300 -0.189 0.000 1.036 41 V CB -0.368 31.271 31.823 -0.307 0.000 0.654 41 V HN 0.179 nan 8.190 nan 0.000 0.451 42 I N -0.078 120.453 120.570 -0.065 0.000 2.163 42 I HA -0.261 3.909 4.170 0.001 0.000 0.243 42 I C 2.353 178.426 176.117 -0.074 0.000 1.085 42 I CA 1.749 63.011 61.300 -0.063 0.000 1.347 42 I CB -0.513 37.456 38.000 -0.052 0.000 1.044 42 I HN 0.344 nan 8.210 nan 0.000 0.408 43 D N 0.596 120.960 120.400 -0.059 0.000 2.097 43 D HA -0.173 4.467 4.640 0.001 0.000 0.195 43 D C 2.091 178.336 176.300 -0.091 0.000 0.989 43 D CA 1.178 55.078 54.000 -0.166 0.000 0.827 43 D CB -0.316 40.457 40.800 -0.046 0.000 0.966 43 D HN 0.151 nan 8.370 nan 0.000 0.456 44 L N 1.186 122.523 121.223 0.189 0.000 2.013 44 L HA -0.130 4.211 4.340 0.001 0.000 0.212 44 L C 1.125 178.201 176.870 0.343 0.000 1.073 44 L CA 1.251 56.317 54.840 0.377 0.000 0.753 44 L CB -0.321 41.893 42.059 0.259 0.000 0.890 44 L HN -0.206 nan 8.230 nan 0.000 0.432 48 F N 1.955 122.087 119.950 0.303 0.000 2.134 48 F HA -0.116 4.412 4.527 0.002 0.000 0.299 48 F C 2.267 178.244 175.800 0.295 0.000 1.097 48 F CA 2.182 60.380 58.000 0.330 0.000 1.264 48 F CB -0.420 38.753 39.000 0.289 0.000 1.001 48 F HN 0.027 nan 8.300 nan 0.000 0.479 49 E N -0.374 120.039 120.200 0.355 0.000 2.097 49 E HA -0.293 4.058 4.350 0.001 0.000 0.196 49 E C 1.723 178.425 176.600 0.170 0.000 1.000 49 E CA 1.706 58.241 56.400 0.226 0.000 0.804 49 E CB -0.292 29.485 29.700 0.128 0.000 0.740 49 E HN 0.362 nan 8.360 nan 0.000 0.454 50 D N 0.252 120.728 120.400 0.127 0.000 2.149 50 D HA -0.130 4.510 4.640 0.001 0.000 0.201 50 D C 1.851 178.155 176.300 0.006 0.000 0.972 50 D CA 0.788 54.829 54.000 0.069 0.000 0.835 50 D CB 0.153 40.999 40.800 0.078 0.000 0.966 50 D HN -0.021 nan 8.370 nan 0.000 0.476 51 E N -0.784 119.378 120.200 -0.064 0.000 2.106 51 E HA -0.111 4.240 4.350 0.001 0.000 0.192 51 E C 1.115 177.445 176.600 -0.451 0.000 0.984 51 E CA 0.725 56.916 56.400 -0.349 0.000 0.806 51 E CB -0.117 29.191 29.700 -0.654 0.000 0.750 51 E HN 0.427 nan 8.360 nan 0.000 0.458 52 F N -0.616 119.388 119.950 0.090 0.000 2.661 52 F HA 0.407 4.935 4.527 0.002 0.000 0.306 52 F C 0.749 176.591 175.800 0.070 0.000 1.094 52 F CA 0.104 58.160 58.000 0.092 0.000 1.254 52 F CB 0.284 39.369 39.000 0.141 0.000 1.040 52 F HN -0.160 nan 8.300 nan 0.000 0.562 53 A N 1.052 123.972 122.820 0.167 0.000 2.610 53 A HA -0.215 4.106 4.320 0.001 0.000 0.299 53 A C -0.226 177.435 177.584 0.128 0.000 1.487 53 A CA 0.570 52.677 52.037 0.117 0.000 0.743 53 A CB -2.348 16.703 19.000 0.086 0.000 1.070 53 A HN 0.371 nan 8.150 nan 0.000 0.439 54 L N -1.160 120.154 121.223 0.152 0.000 2.304 54 L HA 0.789 5.130 4.340 0.001 0.000 0.268 54 L C 0.745 177.666 176.870 0.085 0.000 1.010 54 L CA -1.155 53.756 54.840 0.120 0.000 0.813 54 L CB 1.998 44.145 42.059 0.147 0.000 1.315 54 L HN 0.234 nan 8.230 nan 0.000 0.445 55 R N 1.008 121.541 120.500 0.055 0.000 2.513 55 R HA 0.679 5.020 4.340 0.001 0.000 0.301 55 R C -0.896 175.418 176.300 0.023 0.000 0.968 55 R CA -0.464 55.658 56.100 0.036 0.000 0.872 55 R CB 1.594 31.909 30.300 0.024 0.000 1.177 55 R HN 0.497 nan 8.270 nan 0.000 0.444 56 I N 2.953 123.533 120.570 0.016 0.000 2.382 56 I HA 0.350 4.520 4.170 0.001 0.000 0.286 56 I C 0.169 176.279 176.117 -0.011 0.000 1.002 56 I CA -0.925 60.372 61.300 -0.004 0.000 1.135 56 I CB 1.769 39.762 38.000 -0.011 0.000 1.288 56 I HN 0.456 nan 8.210 nan 0.000 0.448 57 E N 4.675 124.866 120.200 -0.015 0.000 2.404 57 E HA -0.002 4.348 4.350 0.001 0.000 0.261 57 E C 0.260 176.847 176.600 -0.022 0.000 1.074 57 E CA -0.067 56.324 56.400 -0.016 0.000 0.917 57 E CB 0.814 30.505 29.700 -0.015 0.000 0.965 57 E HN 0.449 nan 8.360 nan 0.000 0.433 58 D N 1.287 121.675 120.400 -0.020 0.000 2.144 58 D HA -0.170 4.471 4.640 0.001 0.000 0.199 58 D C 1.758 178.043 176.300 -0.024 0.000 0.984 58 D CA 1.626 55.612 54.000 -0.023 0.000 0.834 58 D CB -0.038 40.751 40.800 -0.019 0.000 0.955 58 D HN 0.549 nan 8.370 nan 0.000 0.465 59 E N 1.015 121.202 120.200 -0.021 0.000 2.077 59 E HA -0.213 4.138 4.350 0.001 0.000 0.193 59 E C 1.875 178.460 176.600 -0.025 0.000 0.989 59 E CA 1.232 57.620 56.400 -0.020 0.000 0.800 59 E CB -0.997 28.693 29.700 -0.016 0.000 0.746 59 E HN 0.553 nan 8.360 nan 0.000 0.452 60 E N 0.524 120.706 120.200 -0.029 0.000 2.106 60 E HA 0.005 4.356 4.350 0.001 0.000 0.192 60 E C 2.362 178.934 176.600 -0.046 0.000 0.984 60 E CA 1.338 57.717 56.400 -0.036 0.000 0.806 60 E CB -0.414 29.262 29.700 -0.039 0.000 0.750 60 E HN 0.452 nan 8.360 nan 0.000 0.458 61 I N 1.546 122.086 120.570 -0.049 0.000 2.163 61 I HA -0.292 3.879 4.170 0.001 0.000 0.243 61 I C 2.549 178.631 176.117 -0.059 0.000 1.085 61 I CA 1.465 62.726 61.300 -0.066 0.000 1.347 61 I CB -0.472 37.491 38.000 -0.061 0.000 1.044 61 I HN 0.142 nan 8.210 nan 0.000 0.408 62 S N 0.368 116.044 115.700 -0.040 0.000 2.507 62 S HA -0.128 4.342 4.470 0.001 0.000 0.235 62 S C 1.720 176.307 174.600 -0.021 0.000 0.988 62 S CA 0.792 58.975 58.200 -0.029 0.000 0.944 62 S CB -0.319 62.869 63.200 -0.020 0.000 0.762 62 S HN 0.459 nan 8.310 nan 0.000 0.526 63 K N 0.192 120.578 120.400 -0.025 0.000 2.367 63 K HA 0.367 4.688 4.320 0.001 0.000 0.194 63 K C -0.036 176.558 176.600 -0.011 0.000 1.027 63 K CA -0.128 56.149 56.287 -0.016 0.000 1.075 63 K CB 0.140 32.628 32.500 -0.020 0.000 0.845 63 K HN 0.417 nan 8.250 nan 0.000 0.529 64 I N 1.700 122.258 120.570 -0.020 0.000 2.517 64 I HA -0.060 4.111 4.170 0.001 0.000 0.285 64 I C 1.145 177.298 176.117 0.061 0.000 1.106 64 I CA 0.165 61.466 61.300 0.001 0.000 1.402 64 I CB 0.688 38.649 38.000 -0.066 0.000 1.399 64 I HN 0.031 nan 8.210 nan 0.000 0.535 65 R N 4.464 125.022 120.500 0.098 0.000 2.302 65 R HA 0.310 4.651 4.340 0.001 0.000 0.187 65 R C -0.139 176.236 176.300 0.124 0.000 0.904 65 R CA 0.653 56.819 56.100 0.110 0.000 1.105 65 R CB 0.246 30.571 30.300 0.042 0.000 1.239 65 R HN 0.406 nan 8.270 nan 0.000 0.620 66 K N -0.163 120.250 120.400 0.022 0.000 2.156 66 K HA 0.290 4.611 4.320 0.001 0.000 0.250 66 K C 0.948 177.355 176.600 -0.320 0.000 0.955 66 K CA -0.510 55.680 56.287 -0.161 0.000 0.855 66 K CB 2.499 34.927 32.500 -0.120 0.000 1.101 66 K HN -0.270 nan 8.250 nan 0.000 0.434 67 V N 2.194 121.670 119.914 -0.731 0.000 2.250 67 V HA -0.367 3.754 4.120 0.001 0.000 0.253 67 V C 2.326 178.232 176.094 -0.314 0.000 1.065 67 V CA 2.054 63.907 62.300 -0.745 0.000 1.039 67 V CB -0.538 30.923 31.823 -0.604 0.000 0.647 67 V HN 0.852 nan 8.190 nan 0.000 0.446 68 K N -0.291 119.982 120.400 -0.211 0.000 2.144 68 K HA -0.304 4.016 4.320 0.001 0.000 0.209 68 K C 1.779 178.310 176.600 -0.116 0.000 1.047 68 K CA 2.236 58.444 56.287 -0.133 0.000 0.927 68 K CB -0.311 32.130 32.500 -0.098 0.000 0.716 68 K HN 0.548 nan 8.250 nan 0.000 0.454 69 D N 0.639 120.982 120.400 -0.094 0.000 2.117 69 D HA -0.152 4.488 4.640 0.001 0.000 0.198 69 D C 1.884 178.129 176.300 -0.092 0.000 0.982 69 D CA 0.813 54.775 54.000 -0.064 0.000 0.828 69 D CB -0.131 40.658 40.800 -0.019 0.000 0.967 69 D HN 0.210 nan 8.370 nan 0.000 0.464 70 L N 0.771 121.936 121.223 -0.098 0.000 2.072 70 L HA -0.093 4.247 4.340 0.001 0.000 0.205 70 L C 1.934 178.624 176.870 -0.299 0.000 1.079 70 L CA 1.115 55.830 54.840 -0.209 0.000 0.752 70 L CB -0.326 41.594 42.059 -0.232 0.000 0.906 70 L HN -0.117 nan 8.230 nan 0.000 0.436 71 I N 0.079 120.494 120.570 -0.258 0.000 2.208 71 I HA -0.267 3.903 4.170 0.001 0.000 0.245 71 I C 2.183 178.191 176.117 -0.182 0.000 1.097 71 I CA 1.271 62.436 61.300 -0.226 0.000 1.363 71 I CB -1.577 36.337 38.000 -0.143 0.000 1.051 71 I HN 0.305 nan 8.210 nan 0.000 0.413 72 D N 0.714 121.029 120.400 -0.142 0.000 2.117 72 D HA -0.113 4.528 4.640 0.001 0.000 0.197 72 D C 2.397 178.628 176.300 -0.115 0.000 0.987 72 D CA 1.041 54.975 54.000 -0.109 0.000 0.829 72 D CB -0.145 40.604 40.800 -0.085 0.000 0.961 72 D HN 0.288 nan 8.370 nan 0.000 0.460 73 I N 0.249 120.741 120.570 -0.130 0.000 2.142 73 I HA -0.253 3.918 4.170 0.001 0.000 0.240 73 I C 2.421 178.455 176.117 -0.137 0.000 1.078 73 I CA 0.659 61.887 61.300 -0.120 0.000 1.343 73 I CB -0.129 37.798 38.000 -0.121 0.000 1.046 73 I HN -0.109 nan 8.210 nan 0.000 0.405 74 V N 1.078 120.871 119.914 -0.202 0.000 2.255 74 V HA -0.323 3.798 4.120 0.001 0.000 0.247 74 V C 2.317 178.291 176.094 -0.200 0.000 1.051 74 V CA 2.148 64.309 62.300 -0.232 0.000 1.018 74 V CB -0.507 31.089 31.823 -0.379 0.000 0.641 74 V HN 0.328 nan 8.190 nan 0.000 0.445 75 I N -0.281 120.182 120.570 -0.179 0.000 2.151 75 I HA -0.346 3.825 4.170 0.001 0.000 0.243 75 I C 2.617 178.679 176.117 -0.092 0.000 1.080 75 I CA 2.123 63.346 61.300 -0.129 0.000 1.339 75 I CB -0.466 37.474 38.000 -0.100 0.000 1.039 75 I HN 0.286 nan 8.210 nan 0.000 0.409 76 K N 0.847 121.197 120.400 -0.083 0.000 2.032 76 K HA -0.215 4.105 4.320 0.001 0.000 0.209 76 K C 2.141 178.711 176.600 -0.050 0.000 1.048 76 K CA 1.351 57.602 56.287 -0.059 0.000 0.927 76 K CB 0.098 32.566 32.500 -0.055 0.000 0.712 76 K HN 0.096 nan 8.250 nan 0.000 0.441 77 K N 0.800 121.166 120.400 -0.057 0.000 2.148 77 K HA -0.083 4.238 4.320 0.001 0.000 0.204 77 K C 2.159 178.743 176.600 -0.026 0.000 1.050 77 K CA 0.909 57.176 56.287 -0.034 0.000 0.942 77 K CB -0.271 32.214 32.500 -0.024 0.000 0.724 77 K HN 0.253 nan 8.250 nan 0.000 0.446 78 L N 0.819 122.011 121.223 -0.051 0.000 2.072 78 L HA -0.139 4.201 4.340 0.001 0.000 0.205 78 L C 2.307 179.164 176.870 -0.022 0.000 1.079 78 L CA 1.147 55.965 54.840 -0.037 0.000 0.752 78 L CB -0.308 41.700 42.059 -0.085 0.000 0.906 78 L HN 0.228 nan 8.230 nan 0.000 0.436 79 E N 0.111 120.292 120.200 -0.031 0.000 2.058 79 E HA -0.253 4.098 4.350 0.001 0.000 0.194 79 E C 2.041 178.634 176.600 -0.013 0.000 0.997 79 E CA 1.448 57.835 56.400 -0.021 0.000 0.801 79 E CB -0.025 29.660 29.700 -0.026 0.000 0.746 79 E HN 0.492 nan 8.360 nan 0.000 0.450 80 E N 0.295 120.487 120.200 -0.013 0.000 2.033 80 E HA -0.193 4.157 4.350 0.001 0.000 0.199 80 E C 1.479 178.080 176.600 0.001 0.000 1.011 80 E CA 1.329 57.725 56.400 -0.007 0.000 0.815 80 E CB -0.405 29.291 29.700 -0.007 0.000 0.755 80 E HN 0.290 nan 8.360 nan 0.000 0.451 81 I N 1.948 122.522 120.570 0.007 0.000 2.710 81 I HA 0.068 4.238 4.170 0.001 0.000 0.307 81 I C -0.272 175.855 176.117 0.016 0.000 1.175 81 I CA 0.814 62.124 61.300 0.017 0.000 2.125 81 I CB -1.512 36.506 38.000 0.031 0.000 1.576 81 I HN 0.068 nan 8.210 nan 0.000 0.995 82 D N 0.000 120.406 120.400 0.010 0.000 6.856 82 D HA 0.000 4.641 4.640 0.001 0.000 0.175 82 D CA 0.000 54.004 54.000 0.007 0.000 0.868 82 D CB 0.000 40.801 40.800 0.002 0.000 0.688 82 D HN 0.000 nan 8.370 nan 0.000 0.683