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 1bg8_1_A DATA FIRST_RESID 10 DATA SEQUENCE KKPVNSWTcE DFLAVDESFQ PTAVGFAEAL NNKDKPEDAV LDVQGIATVT DATA SEQUENCE PAIVQAcTQD KQANFKDKVK GEWDKI 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 10 K HA 0.000 nan 4.320 nan 0.000 0.000 10 K C 0.000 176.664 176.600 0.107 0.000 0.000 10 K CA 0.000 56.327 56.287 0.067 0.000 0.000 10 K CB 0.000 32.522 32.500 0.036 0.000 0.000 11 K N 4.123 124.628 120.400 0.176 0.000 2.349 11 K HA 0.258 4.578 4.320 0.000 0.000 0.288 11 K C -2.178 174.594 176.600 0.285 0.000 1.058 11 K CA -1.751 54.685 56.287 0.248 0.000 0.953 11 K CB 0.905 33.602 32.500 0.329 0.000 0.997 11 K HN 0.084 nan 8.250 nan 0.000 0.477 12 P HA -0.088 nan 4.420 nan 0.000 0.265 12 P C 0.826 178.067 177.300 -0.099 0.000 1.187 12 P CA -0.058 63.070 63.100 0.047 0.000 0.766 12 P CB 0.774 32.497 31.700 0.038 0.000 0.820 13 V N 2.944 122.664 119.914 -0.324 0.000 2.490 13 V HA -0.225 3.895 4.120 0.000 0.000 0.250 13 V C 2.078 177.932 176.094 -0.399 0.000 1.061 13 V CA 1.892 63.698 62.300 -0.823 0.000 1.064 13 V CB -1.162 30.331 31.823 -0.550 0.000 0.670 13 V HN 0.617 nan 8.190 nan 0.000 0.461 14 N N -0.446 118.161 118.700 -0.155 0.000 2.571 14 N HA -0.064 4.676 4.740 0.000 0.000 0.189 14 N C 1.212 176.736 175.510 0.023 0.000 1.154 14 N CA 0.727 53.742 53.050 -0.058 0.000 0.907 14 N CB 0.070 38.528 38.487 -0.049 0.000 0.977 14 N HN 0.353 nan 8.380 nan 0.000 0.449 15 S N -0.562 115.181 115.700 0.071 0.000 2.559 15 S HA 0.108 4.578 4.470 0.000 0.000 0.226 15 S C -0.273 174.520 174.600 0.321 0.000 1.000 15 S CA -0.498 57.802 58.200 0.166 0.000 0.948 15 S CB 0.287 63.577 63.200 0.149 0.000 0.870 15 S HN 0.284 nan 8.310 nan 0.000 0.497 16 W N 3.993 125.375 121.300 0.136 0.000 2.190 16 W HA 0.335 4.994 4.660 -0.000 0.000 0.330 16 W C 1.097 177.718 176.519 0.170 0.000 1.299 16 W CA -1.082 56.345 57.345 0.137 0.000 1.215 16 W CB -0.160 29.391 29.460 0.152 0.000 1.147 16 W HN 0.041 nan 8.180 nan 0.000 0.563 17 T N -1.087 113.678 114.554 0.352 0.000 2.881 17 T HA 0.178 4.528 4.350 0.000 0.000 0.278 17 T C 1.009 175.881 174.700 0.286 0.000 0.982 17 T CA -0.791 61.467 62.100 0.263 0.000 0.989 17 T CB 1.038 69.994 68.868 0.148 0.000 1.058 17 T HN 0.488 nan 8.240 nan 0.000 0.529 18 c N 1.147 119.910 118.600 0.272 0.000 2.403 18 c HA -0.091 4.479 4.570 0.000 0.000 0.279 18 c C 2.686 176.874 174.090 0.164 0.000 1.269 18 c CA 1.231 57.732 56.329 0.287 0.000 1.774 18 c CB -1.543 41.111 42.510 0.240 0.000 1.993 18 c HN 1.009 nan 8.230 nan 0.000 0.496 19 E N 0.812 121.061 120.200 0.081 0.000 2.051 19 E HA -0.206 4.145 4.350 0.000 0.000 0.192 19 E C 1.466 178.004 176.600 -0.104 0.000 0.991 19 E CA 1.302 57.697 56.400 -0.008 0.000 0.799 19 E CB -0.419 29.269 29.700 -0.020 0.000 0.748 19 E HN 0.612 nan 8.360 nan 0.000 0.449 20 D N 0.815 121.127 120.400 -0.146 0.000 2.104 20 D HA -0.175 4.465 4.640 0.000 0.000 0.194 20 D C 1.775 177.746 176.300 -0.549 0.000 0.994 20 D CA 0.952 54.696 54.000 -0.427 0.000 0.830 20 D CB -0.421 40.003 40.800 -0.627 0.000 0.959 20 D HN 0.115 nan 8.370 nan 0.000 0.452 21 F N 1.593 121.243 119.950 -0.500 0.000 2.161 21 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 21 F C 2.146 177.775 175.800 -0.285 0.000 1.089 21 F CA 0.989 58.690 58.000 -0.500 0.000 1.282 21 F CB -0.432 38.214 39.000 -0.591 0.000 1.010 21 F HN -0.113 nan 8.300 nan 0.000 0.485 22 L N -0.298 120.716 121.223 -0.349 0.000 2.362 22 L HA -0.076 4.264 4.340 0.000 0.000 0.219 22 L C 2.466 179.139 176.870 -0.328 0.000 1.134 22 L CA 0.820 55.442 54.840 -0.364 0.000 0.807 22 L CB -0.969 41.001 42.059 -0.149 0.000 0.927 22 L HN 0.233 nan 8.230 nan 0.000 0.447 23 A N -0.633 121.996 122.820 -0.319 0.000 2.208 23 A HA 0.125 4.445 4.320 0.000 0.000 0.209 23 A C 0.985 178.405 177.584 -0.273 0.000 1.161 23 A CA 0.018 51.895 52.037 -0.266 0.000 0.782 23 A CB -0.121 18.727 19.000 -0.253 0.000 0.816 23 A HN 0.096 nan 8.150 nan 0.000 0.477 24 V N 1.775 121.480 119.914 -0.349 0.000 2.508 24 V HA 0.054 4.174 4.120 0.000 0.000 0.281 24 V C 0.238 176.227 176.094 -0.174 0.000 1.041 24 V CA -0.476 61.681 62.300 -0.239 0.000 1.016 24 V CB 0.770 32.471 31.823 -0.203 0.000 0.984 24 V HN 0.610 nan 8.190 nan 0.000 0.478 25 D N 3.453 123.819 120.400 -0.056 0.000 2.571 25 D HA -0.102 4.538 4.640 0.000 0.000 0.231 25 D C 1.216 177.492 176.300 -0.041 0.000 1.133 25 D CA 0.501 54.488 54.000 -0.022 0.000 0.862 25 D CB 0.699 41.546 40.800 0.077 0.000 1.179 25 D HN 0.690 nan 8.370 nan 0.000 0.474 26 E N 1.233 121.385 120.200 -0.080 0.000 2.169 26 E HA -0.243 4.107 4.350 0.000 0.000 0.202 26 E C 1.679 178.221 176.600 -0.097 0.000 1.016 26 E CA 1.805 58.153 56.400 -0.088 0.000 0.817 26 E CB 0.093 29.748 29.700 -0.075 0.000 0.736 26 E HN 0.498 nan 8.360 nan 0.000 0.462 27 S N -0.667 114.932 115.700 -0.168 0.000 2.447 27 S HA -0.069 4.401 4.470 0.000 0.000 0.233 27 S C 0.871 175.135 174.600 -0.560 0.000 1.006 27 S CA 0.600 58.579 58.200 -0.368 0.000 0.957 27 S CB -0.014 62.877 63.200 -0.514 0.000 0.773 27 S HN 0.216 nan 8.310 nan 0.000 0.507 28 F N 1.356 121.326 119.950 0.033 0.000 2.639 28 F HA 0.338 4.866 4.527 0.001 0.000 0.302 28 F C 1.883 177.764 175.800 0.135 0.000 1.097 28 F CA -0.714 57.328 58.000 0.070 0.000 1.294 28 F CB -0.153 38.873 39.000 0.043 0.000 1.027 28 F HN 0.106 nan 8.300 nan 0.000 0.550 29 Q N 0.400 120.321 119.800 0.202 0.000 2.137 29 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 29 Q C -0.603 175.677 176.000 0.466 0.000 0.960 29 Q CA 1.158 57.175 55.803 0.357 0.000 0.847 29 Q CB -0.958 27.851 28.738 0.119 0.000 0.915 29 Q HN 0.256 nan 8.270 nan 0.000 0.448 30 P HA -0.097 nan 4.420 nan 0.000 0.220 30 P C 0.913 178.375 177.300 0.271 0.000 1.148 30 P CA 1.311 64.564 63.100 0.255 0.000 0.803 30 P CB -0.012 31.784 31.700 0.160 0.000 0.782 31 T N -0.582 114.153 114.554 0.302 0.000 2.812 31 T HA -0.041 4.309 4.350 0.000 0.000 0.264 31 T C 1.938 176.847 174.700 0.349 0.000 1.042 31 T CA 1.473 63.767 62.100 0.322 0.000 1.140 31 T CB -0.814 68.296 68.868 0.404 0.000 0.870 31 T HN 0.045 nan 8.240 nan 0.000 0.445 32 A N 0.907 123.973 122.820 0.411 0.000 1.933 32 A HA -0.018 4.302 4.320 0.000 0.000 0.218 32 A C 2.535 180.396 177.584 0.461 0.000 1.175 32 A CA 1.140 53.445 52.037 0.447 0.000 0.628 32 A CB -0.877 18.500 19.000 0.629 0.000 0.814 32 A HN 0.355 nan 8.150 nan 0.000 0.444 33 V N -0.301 119.854 119.914 0.401 0.000 2.323 33 V HA -0.127 3.993 4.120 0.000 0.000 0.244 33 V C 2.817 178.974 176.094 0.105 0.000 1.041 33 V CA 1.911 64.349 62.300 0.230 0.000 1.025 33 V CB -1.323 30.617 31.823 0.196 0.000 0.656 33 V HN 0.589 nan 8.190 nan 0.000 0.451 34 G N -1.176 107.712 108.800 0.147 0.000 2.422 34 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 34 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 34 G C 1.564 176.492 174.900 0.046 0.000 1.146 34 G CA 0.775 45.915 45.100 0.066 0.000 0.769 34 G HN 0.430 nan 8.290 nan 0.000 0.547 35 F N 2.250 122.203 119.950 0.005 0.000 2.069 35 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 35 F C 2.901 178.641 175.800 -0.100 0.000 1.113 35 F CA 1.571 59.551 58.000 -0.033 0.000 1.214 35 F CB -0.276 38.719 39.000 -0.009 0.000 0.978 35 F HN 0.227 nan 8.300 nan 0.000 0.474 36 A N -0.468 122.395 122.820 0.071 0.000 1.933 36 A HA -0.210 4.110 4.320 0.000 0.000 0.218 36 A C 2.251 179.684 177.584 -0.253 0.000 1.175 36 A CA 1.808 53.771 52.037 -0.122 0.000 0.628 36 A CB -0.846 18.013 19.000 -0.236 0.000 0.814 36 A HN 0.478 nan 8.150 nan 0.000 0.444 37 E N -0.275 119.763 120.200 -0.270 0.000 2.051 37 E HA -0.159 4.191 4.350 0.000 0.000 0.192 37 E C 2.404 178.806 176.600 -0.330 0.000 0.991 37 E CA 1.122 57.301 56.400 -0.368 0.000 0.799 37 E CB -0.278 29.156 29.700 -0.443 0.000 0.748 37 E HN 0.546 nan 8.360 nan 0.000 0.449 38 A N 1.560 124.200 122.820 -0.299 0.000 1.883 38 A HA -0.188 4.132 4.320 0.000 0.000 0.217 38 A C 2.324 179.728 177.584 -0.300 0.000 1.186 38 A CA 1.106 52.968 52.037 -0.291 0.000 0.624 38 A CB -0.841 17.969 19.000 -0.316 0.000 0.822 38 A HN 0.226 nan 8.150 nan 0.000 0.444 39 L N -0.899 120.108 121.223 -0.361 0.000 1.956 39 L HA -0.292 4.048 4.340 0.000 0.000 0.216 39 L C 2.159 178.896 176.870 -0.222 0.000 1.073 39 L CA 2.334 56.991 54.840 -0.305 0.000 0.762 39 L CB -0.691 41.192 42.059 -0.293 0.000 0.889 39 L HN 0.592 nan 8.230 nan 0.000 0.433 40 N N -0.950 117.616 118.700 -0.224 0.000 2.077 40 N HA -0.011 4.729 4.740 0.000 0.000 0.236 40 N C 0.277 175.668 175.510 -0.198 0.000 1.060 40 N CA -0.321 52.614 53.050 -0.191 0.000 1.130 40 N CB -0.164 38.207 38.487 -0.193 0.000 1.478 40 N HN 0.107 nan 8.380 nan 0.000 0.586 41 N N 2.290 120.850 118.700 -0.232 0.000 2.105 41 N HA -0.150 4.591 4.740 0.000 0.000 0.270 41 N C -0.714 174.664 175.510 -0.220 0.000 1.248 41 N CA 0.899 53.801 53.050 -0.246 0.000 1.144 41 N CB -0.287 37.968 38.487 -0.385 0.000 1.460 41 N HN 0.321 nan 8.380 nan 0.000 0.482 42 K N 1.214 121.518 120.400 -0.159 0.000 2.435 42 K HA 0.156 4.476 4.320 0.000 0.000 0.251 42 K C -0.115 176.429 176.600 -0.093 0.000 0.954 42 K CA -0.690 55.517 56.287 -0.133 0.000 0.820 42 K CB 1.703 34.121 32.500 -0.138 0.000 1.292 42 K HN 0.033 nan 8.250 nan 0.000 0.436 43 D N 2.411 122.765 120.400 -0.077 0.000 2.556 43 D HA 0.115 4.755 4.640 0.000 0.000 0.260 43 D C -0.361 175.906 176.300 -0.055 0.000 1.329 43 D CA 0.099 54.067 54.000 -0.055 0.000 1.088 43 D CB 0.307 41.082 40.800 -0.040 0.000 0.925 43 D HN 0.307 nan 8.370 nan 0.000 0.247 44 K N 0.520 120.891 120.400 -0.048 0.000 2.316 44 K HA 0.322 4.642 4.320 0.000 0.000 0.251 44 K C -2.109 174.461 176.600 -0.050 0.000 0.934 44 K CA -1.849 54.410 56.287 -0.046 0.000 0.802 44 K CB 2.940 35.420 32.500 -0.034 0.000 1.171 44 K HN -0.161 nan 8.250 nan 0.000 0.426 45 P HA -0.292 nan 4.420 nan 0.000 0.217 45 P C 0.926 178.199 177.300 -0.045 0.000 1.151 45 P CA 1.407 64.473 63.100 -0.058 0.000 0.849 45 P CB 0.183 31.850 31.700 -0.055 0.000 0.787 46 E N -0.818 119.361 120.200 -0.035 0.000 2.338 46 E HA -0.176 4.174 4.350 0.000 0.000 0.197 46 E C 0.733 177.319 176.600 -0.023 0.000 1.007 46 E CA 1.132 57.517 56.400 -0.026 0.000 0.849 46 E CB -0.615 29.073 29.700 -0.021 0.000 0.774 46 E HN 0.250 nan 8.360 nan 0.000 0.506 47 D N 0.952 121.336 120.400 -0.027 0.000 2.392 47 D HA 0.165 4.806 4.640 0.000 0.000 0.206 47 D C 0.262 176.547 176.300 -0.025 0.000 1.046 47 D CA 0.402 54.389 54.000 -0.021 0.000 0.865 47 D CB 0.430 41.219 40.800 -0.020 0.000 0.969 47 D HN 0.218 nan 8.370 nan 0.000 0.509 48 A N 1.455 124.251 122.820 -0.040 0.000 2.561 48 A HA 0.187 4.507 4.320 0.000 0.000 0.251 48 A C 0.387 177.951 177.584 -0.033 0.000 1.062 48 A CA 0.300 52.306 52.037 -0.052 0.000 0.761 48 A CB 0.145 19.099 19.000 -0.077 0.000 0.986 48 A HN -0.022 nan 8.150 nan 0.000 0.510 49 V N 4.429 124.331 119.914 -0.020 0.000 2.612 49 V HA 0.324 4.444 4.120 0.000 0.000 0.301 49 V C 0.209 176.307 176.094 0.007 0.000 1.046 49 V CA -0.750 61.553 62.300 0.004 0.000 0.946 49 V CB 1.795 33.634 31.823 0.028 0.000 1.003 49 V HN 0.797 nan 8.190 nan 0.000 0.459 50 L N 4.067 125.303 121.223 0.022 0.000 2.264 50 L HA 0.471 4.811 4.340 0.000 0.000 0.287 50 L C -0.684 176.233 176.870 0.079 0.000 1.039 50 L CA -0.215 54.648 54.840 0.037 0.000 0.829 50 L CB 1.154 43.230 42.059 0.030 0.000 1.211 50 L HN 0.708 nan 8.230 nan 0.000 0.427 51 D N 4.226 124.709 120.400 0.138 0.000 2.479 51 D HA 0.094 4.734 4.640 0.000 0.000 0.218 51 D C 1.017 177.416 176.300 0.164 0.000 1.131 51 D CA -0.338 53.763 54.000 0.169 0.000 0.916 51 D CB 1.255 42.220 40.800 0.275 0.000 1.022 51 D HN 0.350 nan 8.370 nan 0.000 0.515 52 V N 3.449 123.427 119.914 0.107 0.000 2.626 52 V HA -0.206 3.914 4.120 0.000 0.000 0.252 52 V C 2.384 178.531 176.094 0.087 0.000 1.067 52 V CA 1.564 63.922 62.300 0.096 0.000 1.081 52 V CB -0.427 31.437 31.823 0.070 0.000 0.686 52 V HN 0.568 nan 8.190 nan 0.000 0.468 53 Q N 0.000 119.841 119.800 0.067 0.000 2.083 53 Q HA -0.071 4.270 4.340 0.000 0.000 0.198 53 Q C 2.300 178.318 176.000 0.031 0.000 0.969 53 Q CA 1.553 57.379 55.803 0.039 0.000 0.838 53 Q CB -0.379 28.368 28.738 0.015 0.000 0.900 53 Q HN 0.638 nan 8.270 nan 0.000 0.436 54 G N 0.660 109.484 108.800 0.039 0.000 2.418 54 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 54 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 54 G C 1.327 176.306 174.900 0.130 0.000 1.158 54 G CA 0.824 45.903 45.100 -0.035 0.000 0.771 54 G HN 0.333 nan 8.290 nan 0.000 0.545 55 I N 1.269 122.000 120.570 0.268 0.000 2.315 55 I HA -0.080 4.090 4.170 0.000 0.000 0.248 55 I C 3.209 179.431 176.117 0.176 0.000 1.117 55 I CA 0.907 62.374 61.300 0.278 0.000 1.404 55 I CB -0.063 38.073 38.000 0.227 0.000 1.071 55 I HN 0.228 nan 8.210 nan 0.000 0.419 56 A N 0.012 122.904 122.820 0.121 0.000 1.930 56 A HA -0.181 4.139 4.320 0.000 0.000 0.217 56 A C 2.377 180.004 177.584 0.072 0.000 1.175 56 A CA 2.349 54.439 52.037 0.088 0.000 0.627 56 A CB -0.981 18.056 19.000 0.061 0.000 0.815 56 A HN 0.369 nan 8.150 nan 0.000 0.443 57 T N -1.153 113.430 114.554 0.048 0.000 2.770 57 T HA -0.072 4.278 4.350 0.000 0.000 0.263 57 T C 1.782 176.501 174.700 0.032 0.000 1.039 57 T CA 1.437 63.547 62.100 0.017 0.000 1.142 57 T CB -0.314 68.533 68.868 -0.036 0.000 0.868 57 T HN 0.183 nan 8.240 nan 0.000 0.435 58 V N 1.457 121.402 119.914 0.052 0.000 3.306 58 V HA -0.077 4.043 4.120 0.000 0.000 0.264 58 V C 2.256 178.438 176.094 0.145 0.000 1.149 58 V CA 1.546 63.898 62.300 0.086 0.000 1.143 58 V CB -0.887 31.007 31.823 0.119 0.000 0.767 58 V HN 0.535 nan 8.190 nan 0.000 0.476 59 T N 1.979 116.635 114.554 0.170 0.000 2.674 59 T HA -0.064 4.286 4.350 0.000 0.000 0.265 59 T C -0.148 174.690 174.700 0.230 0.000 1.039 59 T CA 1.893 64.131 62.100 0.230 0.000 1.150 59 T CB -1.311 67.706 68.868 0.248 0.000 0.864 59 T HN 0.561 nan 8.240 nan 0.000 0.427 60 P HA -0.052 nan 4.420 nan 0.000 0.216 60 P C 1.454 178.831 177.300 0.128 0.000 1.150 60 P CA 1.442 64.620 63.100 0.130 0.000 0.837 60 P CB -0.207 31.543 31.700 0.083 0.000 0.786 61 A N -0.032 122.855 122.820 0.111 0.000 1.908 61 A HA -0.166 4.154 4.320 0.000 0.000 0.218 61 A C 2.369 180.031 177.584 0.131 0.000 1.181 61 A CA 1.620 53.714 52.037 0.095 0.000 0.627 61 A CB -1.612 17.429 19.000 0.067 0.000 0.818 61 A HN 0.146 nan 8.150 nan 0.000 0.445 62 I N -0.650 120.022 120.570 0.171 0.000 2.315 62 I HA -0.179 3.991 4.170 0.000 0.000 0.248 62 I C 2.310 178.624 176.117 0.329 0.000 1.117 62 I CA 0.802 62.229 61.300 0.211 0.000 1.404 62 I CB -0.162 37.943 38.000 0.176 0.000 1.071 62 I HN 0.148 nan 8.210 nan 0.000 0.419 63 V N 0.436 120.576 119.914 0.375 0.000 2.343 63 V HA -0.332 3.788 4.120 0.000 0.000 0.247 63 V C 2.461 178.673 176.094 0.197 0.000 1.051 63 V CA 2.142 64.644 62.300 0.337 0.000 1.036 63 V CB -0.631 31.314 31.823 0.205 0.000 0.654 63 V HN 0.461 nan 8.190 nan 0.000 0.451 64 Q N 0.474 120.362 119.800 0.148 0.000 2.020 64 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 64 Q C 2.181 178.245 176.000 0.107 0.000 0.982 64 Q CA 2.299 58.163 55.803 0.102 0.000 0.838 64 Q CB -0.590 28.195 28.738 0.078 0.000 0.899 64 Q HN 0.566 nan 8.270 nan 0.000 0.423 65 A N -0.470 122.422 122.820 0.119 0.000 1.940 65 A HA -0.228 4.092 4.320 0.000 0.000 0.219 65 A C 2.383 180.046 177.584 0.130 0.000 1.176 65 A CA 1.633 53.736 52.037 0.110 0.000 0.631 65 A CB -1.172 17.891 19.000 0.104 0.000 0.814 65 A HN 0.637 nan 8.150 nan 0.000 0.446 66 c N -1.532 117.179 118.600 0.185 0.000 2.446 66 c HA -0.009 4.561 4.570 0.000 0.000 0.279 66 c C 2.981 177.157 174.090 0.143 0.000 1.366 66 c CA 1.408 57.861 56.329 0.207 0.000 1.763 66 c CB -1.333 41.384 42.510 0.345 0.000 1.929 66 c HN 0.651 nan 8.230 nan 0.000 0.509 67 T N 0.498 115.122 114.554 0.116 0.000 2.821 67 T HA -0.158 4.192 4.350 0.000 0.000 0.267 67 T C 1.639 176.374 174.700 0.059 0.000 1.046 67 T CA 1.310 63.453 62.100 0.073 0.000 1.139 67 T CB -0.212 68.691 68.868 0.058 0.000 0.871 67 T HN 0.660 nan 8.240 nan 0.000 0.454 68 Q N 0.292 120.131 119.800 0.064 0.000 2.444 68 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 68 Q C 0.068 176.101 176.000 0.054 0.000 0.948 68 Q CA 0.425 56.259 55.803 0.052 0.000 0.946 68 Q CB 0.432 29.199 28.738 0.048 0.000 1.027 68 Q HN 0.176 nan 8.270 nan 0.000 0.513 69 D N -0.189 120.252 120.400 0.069 0.000 2.978 69 D HA 0.095 4.735 4.640 0.000 0.000 0.268 69 D C 0.192 176.542 176.300 0.084 0.000 1.252 69 D CA -0.071 53.971 54.000 0.070 0.000 0.771 69 D CB 0.294 41.138 40.800 0.073 0.000 1.361 69 D HN -0.122 nan 8.370 nan 0.000 0.558 70 K N 0.007 120.449 120.400 0.070 0.000 2.280 70 K HA -0.116 4.205 4.320 0.000 0.000 0.202 70 K C 1.408 178.055 176.600 0.078 0.000 1.047 70 K CA 0.852 57.183 56.287 0.073 0.000 0.942 70 K CB 0.303 32.831 32.500 0.047 0.000 0.739 70 K HN 0.498 nan 8.250 nan 0.000 0.457 71 Q N -0.111 119.732 119.800 0.071 0.000 2.220 71 Q HA 0.303 4.643 4.340 0.000 0.000 0.205 71 Q C 0.166 176.219 176.000 0.087 0.000 0.865 71 Q CA -0.285 55.562 55.803 0.073 0.000 0.960 71 Q CB 0.506 29.276 28.738 0.054 0.000 1.097 71 Q HN 0.017 nan 8.270 nan 0.000 0.493 72 A N 2.094 124.973 122.820 0.099 0.000 2.332 72 A HA 0.155 4.475 4.320 0.000 0.000 0.258 72 A C 0.033 177.700 177.584 0.138 0.000 1.087 72 A CA -0.487 51.610 52.037 0.100 0.000 0.802 72 A CB 0.291 19.347 19.000 0.093 0.000 1.042 72 A HN 0.421 nan 8.150 nan 0.000 0.489 73 N N 1.042 119.813 118.700 0.118 0.000 2.452 73 N HA -0.024 4.717 4.740 0.000 0.000 0.266 73 N C 0.667 176.279 175.510 0.170 0.000 1.175 73 N CA -0.077 53.060 53.050 0.145 0.000 0.945 73 N CB 0.232 38.769 38.487 0.083 0.000 1.063 73 N HN 0.607 nan 8.380 nan 0.000 0.472 74 F N 6.090 126.108 119.950 0.113 0.000 2.091 74 F HA -0.208 4.319 4.527 0.000 0.000 0.299 74 F C 2.319 178.114 175.800 -0.009 0.000 1.103 74 F CA 1.856 59.908 58.000 0.085 0.000 1.228 74 F CB -0.128 39.001 39.000 0.216 0.000 0.984 74 F HN 0.656 nan 8.300 nan 0.000 0.477 75 K N -0.260 119.955 120.400 -0.308 0.000 2.148 75 K HA -0.175 4.145 4.320 0.000 0.000 0.204 75 K C 1.544 177.957 176.600 -0.311 0.000 1.050 75 K CA 1.839 57.841 56.287 -0.475 0.000 0.942 75 K CB -0.529 31.815 32.500 -0.260 0.000 0.724 75 K HN 0.223 nan 8.250 nan 0.000 0.446 76 D N 1.182 121.485 120.400 -0.161 0.000 2.149 76 D HA -0.081 4.559 4.640 0.000 0.000 0.201 76 D C 1.748 177.991 176.300 -0.094 0.000 0.972 76 D CA 0.987 54.927 54.000 -0.100 0.000 0.835 76 D CB 0.107 40.885 40.800 -0.037 0.000 0.966 76 D HN 0.160 nan 8.370 nan 0.000 0.476 77 K N 0.366 120.709 120.400 -0.095 0.000 2.097 77 K HA -0.068 4.252 4.320 0.000 0.000 0.206 77 K C 1.950 178.482 176.600 -0.113 0.000 1.049 77 K CA 0.422 56.676 56.287 -0.056 0.000 0.933 77 K CB -0.154 32.357 32.500 0.019 0.000 0.717 77 K HN -0.078 nan 8.250 nan 0.000 0.442 78 V N 1.184 120.924 119.914 -0.290 0.000 2.261 78 V HA -0.285 3.835 4.120 0.000 0.000 0.246 78 V C 1.975 178.010 176.094 -0.099 0.000 1.047 78 V CA 1.883 64.019 62.300 -0.273 0.000 1.015 78 V CB -0.379 31.125 31.823 -0.533 0.000 0.642 78 V HN 0.327 nan 8.190 nan 0.000 0.446 79 K N 0.248 120.566 120.400 -0.136 0.000 2.063 79 K HA -0.134 4.186 4.320 0.000 0.000 0.208 79 K C 2.239 178.867 176.600 0.046 0.000 1.048 79 K CA 1.559 57.810 56.287 -0.059 0.000 0.928 79 K CB -0.666 31.780 32.500 -0.090 0.000 0.713 79 K HN 0.566 nan 8.250 nan 0.000 0.442 80 G N 1.587 110.396 108.800 0.016 0.000 2.434 80 G HA2 -0.240 3.721 3.960 0.000 0.000 0.214 80 G HA3 -0.240 3.721 3.960 0.000 0.000 0.214 80 G C 1.369 176.308 174.900 0.064 0.000 1.202 80 G CA 0.433 45.555 45.100 0.036 0.000 0.788 80 G HN 0.131 nan 8.290 nan 0.000 0.539 81 E N -0.034 120.205 120.200 0.065 0.000 2.097 81 E HA -0.135 4.215 4.350 0.000 0.000 0.196 81 E C 1.981 178.640 176.600 0.098 0.000 1.000 81 E CA 0.611 57.054 56.400 0.072 0.000 0.804 81 E CB -0.484 29.263 29.700 0.079 0.000 0.740 81 E HN 0.661 nan 8.360 nan 0.000 0.454 82 W N 1.968 123.241 121.300 -0.045 0.000 2.342 82 W HA -0.197 4.463 4.660 0.001 0.000 0.297 82 W C 1.057 177.557 176.519 -0.031 0.000 1.213 82 W CA 1.639 58.960 57.345 -0.040 0.000 1.251 82 W CB -0.068 29.357 29.460 -0.059 0.000 1.136 82 W HN 0.047 nan 8.180 nan 0.000 0.526 83 D N 0.205 120.704 120.400 0.165 0.000 2.084 83 D HA -0.163 4.478 4.640 0.000 0.000 0.196 83 D C 1.471 177.757 176.300 -0.023 0.000 0.985 83 D CA 1.306 55.349 54.000 0.073 0.000 0.826 83 D CB -0.708 40.144 40.800 0.086 0.000 0.978 83 D HN 0.037 nan 8.370 nan 0.000 0.456 84 K N 1.651 122.043 120.400 -0.013 0.000 2.686 84 K HA 0.060 4.380 4.320 0.000 0.000 0.244 84 K C -0.002 176.556 176.600 -0.070 0.000 1.262 84 K CA -0.001 56.268 56.287 -0.031 0.000 1.199 84 K CB -1.010 31.485 32.500 -0.007 0.000 1.428 84 K HN 0.142 nan 8.250 nan 0.000 0.247 85 I N 0.000 120.492 120.570 -0.130 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 85 I CB 0.000 37.927 38.000 -0.122 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494