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 2vqh_1_B DATA FIRST_RESID 17 DATA SEQUENCE YNWVAcGILE GGLKAAGVLE EGQYNRELAE AIAAKGEGFW TTQFPQIGDW DATA SEQUENCE NEDQAAALAD RAQTcGLVKA DT 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 17 Y HA 0.000 nan 4.550 nan 0.000 0.000 17 Y C 0.000 175.940 175.900 0.067 0.000 0.000 17 Y CA 0.000 58.151 58.100 0.085 0.000 0.000 17 Y CB 0.000 38.491 38.460 0.052 0.000 0.000 18 N N 1.203 119.775 118.700 -0.214 0.000 2.084 18 N HA -0.142 4.598 4.740 0.001 0.000 0.190 18 N C 1.309 176.730 175.510 -0.148 0.000 1.030 18 N CA 1.908 54.829 53.050 -0.214 0.000 0.849 18 N CB -0.350 37.885 38.487 -0.420 0.000 1.012 18 N HN 0.449 nan 8.380 nan 0.000 0.423 19 W N 1.568 122.781 121.300 -0.144 0.000 2.338 19 W HA -0.102 4.559 4.660 0.001 0.000 0.304 19 W C 2.106 178.600 176.519 -0.041 0.000 1.212 19 W CA 0.732 58.026 57.345 -0.085 0.000 1.264 19 W CB -0.692 28.715 29.460 -0.089 0.000 1.142 19 W HN -0.110 nan 8.180 nan 0.000 0.512 20 V N 0.840 120.874 119.914 0.201 0.000 2.261 20 V HA -0.287 3.833 4.120 0.001 0.000 0.246 20 V C 2.567 178.714 176.094 0.089 0.000 1.047 20 V CA 2.427 64.806 62.300 0.132 0.000 1.015 20 V CB -1.776 30.123 31.823 0.128 0.000 0.642 20 V HN 0.111 nan 8.190 nan 0.000 0.446 21 A N -0.640 122.224 122.820 0.074 0.000 1.917 21 A HA -0.286 4.034 4.320 0.001 0.000 0.219 21 A C 2.367 179.965 177.584 0.023 0.000 1.182 21 A CA 2.457 54.520 52.037 0.043 0.000 0.633 21 A CB -1.251 17.770 19.000 0.035 0.000 0.819 21 A HN 0.620 nan 8.150 nan 0.000 0.448 22 c N -1.105 117.500 118.600 0.009 0.000 2.429 22 c HA 0.025 4.595 4.570 0.001 0.000 0.277 22 c C 2.994 177.104 174.090 0.033 0.000 1.262 22 c CA 0.451 56.779 56.329 -0.002 0.000 1.733 22 c CB -1.706 40.777 42.510 -0.045 0.000 2.010 22 c HN 0.718 nan 8.230 nan 0.000 0.483 23 G N 0.847 109.687 108.800 0.067 0.000 2.459 23 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 23 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 23 G C 1.446 176.370 174.900 0.041 0.000 1.183 23 G CA 1.006 46.144 45.100 0.064 0.000 0.776 23 G HN 0.528 nan 8.290 nan 0.000 0.552 24 I N 0.217 120.811 120.570 0.040 0.000 2.208 24 I HA -0.166 4.004 4.170 0.001 0.000 0.245 24 I C 2.600 178.729 176.117 0.021 0.000 1.097 24 I CA 0.601 61.919 61.300 0.030 0.000 1.363 24 I CB -0.304 37.714 38.000 0.031 0.000 1.051 24 I HN 0.169 nan 8.210 nan 0.000 0.413 25 L N 1.079 122.312 121.223 0.017 0.000 1.971 25 L HA -0.284 4.056 4.340 0.001 0.000 0.215 25 L C 2.493 179.368 176.870 0.008 0.000 1.072 25 L CA 2.096 56.941 54.840 0.007 0.000 0.758 25 L CB -0.919 41.138 42.059 -0.003 0.000 0.889 25 L HN 0.283 nan 8.230 nan 0.000 0.433 26 E N -0.999 119.208 120.200 0.011 0.000 2.097 26 E HA -0.238 4.112 4.350 0.001 0.000 0.196 26 E C 2.053 178.660 176.600 0.012 0.000 1.000 26 E CA 1.246 57.652 56.400 0.011 0.000 0.804 26 E CB -0.536 29.174 29.700 0.016 0.000 0.740 26 E HN 0.678 nan 8.360 nan 0.000 0.454 27 G N 0.326 109.136 108.800 0.017 0.000 2.491 27 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 27 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 27 G C 1.539 176.447 174.900 0.014 0.000 1.180 27 G CA 1.050 46.160 45.100 0.016 0.000 0.774 27 G HN 0.457 nan 8.290 nan 0.000 0.562 28 G N 0.697 109.505 108.800 0.014 0.000 2.418 28 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 28 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 28 G C 1.819 176.727 174.900 0.012 0.000 1.158 28 G CA 0.787 45.895 45.100 0.014 0.000 0.771 28 G HN 0.435 nan 8.290 nan 0.000 0.545 29 L N -0.400 120.828 121.223 0.009 0.000 2.201 29 L HA 0.053 4.394 4.340 0.001 0.000 0.212 29 L C 2.806 179.682 176.870 0.009 0.000 1.105 29 L CA 0.912 55.757 54.840 0.008 0.000 0.775 29 L CB -0.164 41.896 42.059 0.003 0.000 0.913 29 L HN 0.145 nan 8.230 nan 0.000 0.440 30 K N -0.042 120.363 120.400 0.010 0.000 2.137 30 K HA 0.021 4.341 4.320 0.001 0.000 0.202 30 K C 2.307 178.914 176.600 0.012 0.000 1.052 30 K CA 0.928 57.221 56.287 0.010 0.000 0.961 30 K CB -0.099 32.406 32.500 0.009 0.000 0.741 30 K HN 0.224 nan 8.250 nan 0.000 0.452 31 A N 1.319 124.147 122.820 0.014 0.000 1.908 31 A HA -0.140 4.180 4.320 0.001 0.000 0.218 31 A C 2.271 179.866 177.584 0.018 0.000 1.181 31 A CA 1.976 54.022 52.037 0.015 0.000 0.627 31 A CB -0.664 18.346 19.000 0.016 0.000 0.818 31 A HN 0.334 nan 8.150 nan 0.000 0.445 32 A N -1.859 120.972 122.820 0.018 0.000 2.119 32 A HA 0.364 4.685 4.320 0.001 0.000 0.217 32 A C 1.914 179.511 177.584 0.021 0.000 1.153 32 A CA 1.398 53.448 52.037 0.022 0.000 0.692 32 A CB -0.988 18.025 19.000 0.022 0.000 0.799 32 A HN 1.997 nan 8.150 nan 0.000 0.458 33 G N -1.364 107.447 108.800 0.017 0.000 2.160 33 G HA2 -0.226 3.734 3.960 0.001 0.000 0.244 33 G HA3 -0.226 3.734 3.960 0.001 0.000 0.244 33 G C 0.826 175.735 174.900 0.016 0.000 1.022 33 G CA 0.956 46.066 45.100 0.016 0.000 0.741 33 G HN 1.477 nan 8.290 nan 0.000 0.508 34 V N -3.388 116.535 119.914 0.015 0.000 3.263 34 V HA 0.597 4.717 4.120 0.001 0.000 0.248 34 V C 1.220 177.321 176.094 0.011 0.000 1.145 34 V CA 0.715 63.023 62.300 0.015 0.000 1.107 34 V CB 0.237 32.069 31.823 0.014 0.000 0.797 34 V HN 0.550 nan 8.190 nan 0.000 0.467 35 L N 2.201 123.428 121.223 0.007 0.000 2.281 35 L HA 0.543 4.883 4.340 0.001 0.000 0.285 35 L C -0.117 176.753 176.870 0.001 0.000 1.074 35 L CA 0.197 55.038 54.840 0.002 0.000 0.817 35 L CB 0.592 42.651 42.059 -0.001 0.000 1.168 35 L HN 0.491 nan 8.230 nan 0.000 0.434 36 E N 2.369 122.567 120.200 -0.003 0.000 2.263 36 E HA 0.316 4.666 4.350 0.001 0.000 0.264 36 E C -1.073 175.517 176.600 -0.018 0.000 0.923 36 E CA -0.951 55.446 56.400 -0.005 0.000 0.802 36 E CB 1.453 31.155 29.700 0.003 0.000 1.228 36 E HN 0.587 nan 8.360 nan 0.000 0.417 37 E N 0.468 120.657 120.200 -0.018 0.000 2.384 37 E HA 0.254 4.605 4.350 0.001 0.000 0.266 37 E C 0.005 176.576 176.600 -0.048 0.000 1.012 37 E CA 1.486 57.867 56.400 -0.030 0.000 0.901 37 E CB 0.705 30.392 29.700 -0.021 0.000 0.967 37 E HN 0.703 nan 8.360 nan 0.000 0.435 38 G N 3.509 112.260 108.800 -0.081 0.000 2.298 38 G HA2 -0.329 3.632 3.960 0.001 0.000 0.287 38 G HA3 -0.329 3.632 3.960 0.001 0.000 0.287 38 G C -0.018 174.770 174.900 -0.187 0.000 1.075 38 G CA 0.592 45.609 45.100 -0.137 0.000 0.960 38 G HN 0.537 nan 8.290 nan 0.000 0.502 39 Q N -1.129 118.566 119.800 -0.175 0.000 2.235 39 Q HA 0.672 5.012 4.340 0.001 0.000 0.256 39 Q C -0.434 175.441 176.000 -0.210 0.000 0.951 39 Q CA -0.935 54.797 55.803 -0.119 0.000 0.890 39 Q CB 0.999 29.713 28.738 -0.040 0.000 1.279 39 Q HN 0.349 nan 8.270 nan 0.000 0.444 40 Y N 1.510 121.808 120.300 -0.005 0.000 2.419 40 Y HA 0.087 4.637 4.550 0.001 0.000 0.328 40 Y C 1.334 177.228 175.900 -0.010 0.000 1.162 40 Y CA -0.457 57.638 58.100 -0.007 0.000 1.174 40 Y CB 0.828 39.284 38.460 -0.006 0.000 1.228 40 Y HN 0.770 nan 8.280 nan 0.000 0.473 41 N N 1.671 120.469 118.700 0.163 0.000 2.064 41 N HA -0.305 4.435 4.740 0.001 0.000 0.200 41 N C 1.817 177.365 175.510 0.063 0.000 1.028 41 N CA 2.402 55.499 53.050 0.079 0.000 0.880 41 N CB 0.009 38.533 38.487 0.062 0.000 1.062 41 N HN 0.744 nan 8.380 nan 0.000 0.454 42 R N 1.000 121.542 120.500 0.070 0.000 2.240 42 R HA 0.141 4.481 4.340 0.001 0.000 0.203 42 R C 1.756 178.081 176.300 0.042 0.000 1.011 42 R CA 1.126 57.248 56.100 0.036 0.000 1.007 42 R CB -0.540 29.766 30.300 0.011 0.000 0.911 42 R HN 0.343 nan 8.270 nan 0.000 0.468 43 E N 0.070 120.316 120.200 0.077 0.000 2.150 43 E HA -0.129 4.221 4.350 0.001 0.000 0.193 43 E C 1.520 178.148 176.600 0.047 0.000 0.985 43 E CA 1.190 57.631 56.400 0.069 0.000 0.814 43 E CB -0.063 29.703 29.700 0.111 0.000 0.752 43 E HN 0.292 nan 8.360 nan 0.000 0.466 44 L N 0.499 121.748 121.223 0.042 0.000 2.131 44 L HA 0.034 4.374 4.340 0.001 0.000 0.206 44 L C 2.162 179.040 176.870 0.012 0.000 1.087 44 L CA 1.590 56.443 54.840 0.022 0.000 0.767 44 L CB -0.384 41.683 42.059 0.014 0.000 0.917 44 L HN -0.023 nan 8.230 nan 0.000 0.441 45 A N -0.286 122.540 122.820 0.010 0.000 1.883 45 A HA -0.254 4.066 4.320 0.001 0.000 0.217 45 A C 2.124 179.709 177.584 0.002 0.000 1.186 45 A CA 2.029 54.064 52.037 -0.003 0.000 0.624 45 A CB -0.723 18.272 19.000 -0.007 0.000 0.822 45 A HN 0.627 nan 8.150 nan 0.000 0.444 46 E N -0.244 119.963 120.200 0.011 0.000 2.058 46 E HA -0.175 4.175 4.350 0.001 0.000 0.194 46 E C 2.361 178.972 176.600 0.019 0.000 0.997 46 E CA 1.070 57.480 56.400 0.015 0.000 0.801 46 E CB -0.364 29.347 29.700 0.018 0.000 0.746 46 E HN 0.630 nan 8.360 nan 0.000 0.450 47 A N 1.479 124.311 122.820 0.020 0.000 1.877 47 A HA -0.190 4.131 4.320 0.001 0.000 0.216 47 A C 2.241 179.838 177.584 0.022 0.000 1.186 47 A CA 1.283 53.333 52.037 0.022 0.000 0.620 47 A CB -0.709 18.303 19.000 0.021 0.000 0.822 47 A HN 0.144 nan 8.150 nan 0.000 0.443 48 I N -0.217 120.362 120.570 0.014 0.000 2.208 48 I HA -0.304 3.867 4.170 0.001 0.000 0.245 48 I C 2.966 179.095 176.117 0.020 0.000 1.097 48 I CA 1.141 62.447 61.300 0.011 0.000 1.363 48 I CB -0.412 37.584 38.000 -0.007 0.000 1.051 48 I HN 0.369 nan 8.210 nan 0.000 0.413 49 A N 0.823 123.653 122.820 0.016 0.000 1.873 49 A HA -0.126 4.194 4.320 0.001 0.000 0.215 49 A C 2.550 180.163 177.584 0.048 0.000 1.186 49 A CA 1.770 53.824 52.037 0.028 0.000 0.616 49 A CB -0.932 18.080 19.000 0.020 0.000 0.823 49 A HN 0.418 nan 8.150 nan 0.000 0.442 50 A N -0.712 122.133 122.820 0.041 0.000 2.024 50 A HA -0.158 4.163 4.320 0.001 0.000 0.220 50 A C 2.099 179.718 177.584 0.057 0.000 1.164 50 A CA 1.805 53.870 52.037 0.047 0.000 0.643 50 A CB -0.411 18.611 19.000 0.037 0.000 0.806 50 A HN 0.487 nan 8.150 nan 0.000 0.451 51 K N -1.021 119.412 120.400 0.055 0.000 2.148 51 K HA -0.099 4.221 4.320 0.001 0.000 0.204 51 K C 1.587 178.238 176.600 0.085 0.000 1.050 51 K CA 1.198 57.522 56.287 0.062 0.000 0.942 51 K CB -0.217 32.314 32.500 0.052 0.000 0.724 51 K HN 0.470 nan 8.250 nan 0.000 0.446 52 G N 0.231 109.090 108.800 0.099 0.000 3.277 52 G HA2 -0.036 3.924 3.960 0.001 0.000 0.243 52 G HA3 -0.036 3.924 3.960 0.001 0.000 0.243 52 G C 0.016 175.010 174.900 0.157 0.000 1.107 52 G CA -0.310 44.873 45.100 0.138 0.000 0.771 52 G HN 0.217 nan 8.290 nan 0.000 0.544 53 E N 1.304 121.577 120.200 0.122 0.000 2.148 53 E HA 0.352 4.703 4.350 0.001 0.000 0.308 53 E C 1.154 177.825 176.600 0.119 0.000 1.278 53 E CA -0.325 56.144 56.400 0.114 0.000 1.368 53 E CB -0.322 29.426 29.700 0.080 0.000 1.229 53 E HN 0.299 nan 8.360 nan 0.000 0.494 54 G N 1.240 110.138 108.800 0.164 0.000 3.227 54 G HA2 -0.022 3.939 3.960 0.001 0.000 0.171 54 G HA3 -0.022 3.939 3.960 0.001 0.000 0.171 54 G C 0.393 175.387 174.900 0.157 0.000 1.463 54 G CA -0.318 44.884 45.100 0.170 0.000 1.016 54 G HN 0.473 nan 8.290 nan 0.000 0.594 55 F N -0.132 119.813 119.950 -0.009 0.000 2.113 55 F HA -0.007 4.520 4.527 0.001 0.000 0.297 55 F C 2.345 178.085 175.800 -0.099 0.000 1.103 55 F CA 1.621 59.535 58.000 -0.144 0.000 1.248 55 F CB -0.325 38.487 39.000 -0.314 0.000 0.999 55 F HN 0.387 nan 8.300 nan 0.000 0.475 56 W N 1.081 122.283 121.300 -0.162 0.000 2.342 56 W HA -0.192 4.468 4.660 0.000 0.000 0.297 56 W C 2.869 179.368 176.519 -0.033 0.000 1.213 56 W CA 2.188 59.452 57.345 -0.136 0.000 1.251 56 W CB -1.121 28.406 29.460 0.112 0.000 1.136 56 W HN 0.201 nan 8.180 nan 0.000 0.526 57 T N -4.674 109.995 114.554 0.192 0.000 2.978 57 T HA -0.116 4.234 4.350 0.001 0.000 0.262 57 T C 1.671 176.387 174.700 0.028 0.000 1.063 57 T CA 1.537 63.726 62.100 0.148 0.000 1.140 57 T CB -0.727 68.231 68.868 0.151 0.000 0.886 57 T HN 0.104 nan 8.240 nan 0.000 0.470 58 T N 0.713 115.227 114.554 -0.066 0.000 2.857 58 T HA -0.070 4.280 4.350 0.001 0.000 0.266 58 T C 2.112 176.673 174.700 -0.232 0.000 1.048 58 T CA 0.924 62.956 62.100 -0.114 0.000 1.139 58 T CB -0.364 68.450 68.868 -0.091 0.000 0.874 58 T HN 0.264 nan 8.240 nan 0.000 0.455 59 Q N -0.104 119.414 119.800 -0.469 0.000 2.083 59 Q HA 0.123 4.464 4.340 0.001 0.000 0.198 59 Q C -0.138 175.384 176.000 -0.796 0.000 0.969 59 Q CA 0.801 56.135 55.803 -0.782 0.000 0.838 59 Q CB -0.056 27.854 28.738 -1.380 0.000 0.900 59 Q HN 0.582 nan 8.270 nan 0.000 0.436 60 F N 0.474 120.366 119.950 -0.097 0.000 2.449 60 F HA 0.297 4.824 4.527 0.000 0.000 0.342 60 F C -1.632 174.168 175.800 0.001 0.000 1.127 60 F CA -2.650 55.336 58.000 -0.024 0.000 0.975 60 F CB 1.402 40.411 39.000 0.016 0.000 1.146 60 F HN -0.139 nan 8.300 nan 0.000 0.444 61 P HA -0.090 nan 4.420 nan 0.000 0.220 61 P C 1.084 178.458 177.300 0.123 0.000 1.152 61 P CA 1.266 64.426 63.100 0.099 0.000 0.812 61 P CB 0.273 32.013 31.700 0.066 0.000 0.792 62 Q N -0.759 119.123 119.800 0.138 0.000 2.172 62 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 62 Q C 2.144 178.236 176.000 0.153 0.000 0.964 62 Q CA 0.937 56.813 55.803 0.122 0.000 0.855 62 Q CB -0.453 28.332 28.738 0.077 0.000 0.918 62 Q HN 0.274 nan 8.270 nan 0.000 0.444 63 I N 0.262 120.927 120.570 0.158 0.000 2.252 63 I HA -0.188 3.983 4.170 0.001 0.000 0.245 63 I C 2.294 178.556 176.117 0.242 0.000 1.102 63 I CA 1.117 62.517 61.300 0.167 0.000 1.385 63 I CB -0.625 37.484 38.000 0.181 0.000 1.064 63 I HN 0.295 nan 8.210 nan 0.000 0.414 64 G N 0.493 109.410 108.800 0.196 0.000 2.446 64 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 64 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 64 G C 1.259 176.247 174.900 0.147 0.000 1.168 64 G CA 1.412 46.605 45.100 0.155 0.000 0.771 64 G HN 0.378 nan 8.290 nan 0.000 0.551 65 D N -1.003 119.484 120.400 0.146 0.000 2.097 65 D HA -0.144 4.496 4.640 0.001 0.000 0.195 65 D C 1.977 178.366 176.300 0.149 0.000 0.989 65 D CA 1.113 55.186 54.000 0.122 0.000 0.827 65 D CB -0.246 40.620 40.800 0.109 0.000 0.966 65 D HN 0.429 nan 8.370 nan 0.000 0.456 66 W N 1.192 122.500 121.300 0.015 0.000 2.335 66 W HA -0.224 4.436 4.660 0.000 0.000 0.311 66 W C 2.186 178.709 176.519 0.006 0.000 1.213 66 W CA 1.902 59.249 57.345 0.004 0.000 1.274 66 W CB -0.700 28.756 29.460 -0.008 0.000 1.148 66 W HN -0.007 nan 8.180 nan 0.000 0.498 67 N N 0.338 119.215 118.700 0.294 0.000 2.069 67 N HA -0.248 4.493 4.740 0.001 0.000 0.191 67 N C 1.630 177.107 175.510 -0.054 0.000 1.031 67 N CA 2.433 55.556 53.050 0.121 0.000 0.852 67 N CB -0.487 38.131 38.487 0.219 0.000 1.018 67 N HN 0.372 nan 8.380 nan 0.000 0.423 68 E N -0.470 119.722 120.200 -0.012 0.000 2.028 68 E HA -0.150 4.200 4.350 0.001 0.000 0.191 68 E C 1.334 177.878 176.600 -0.094 0.000 0.988 68 E CA 1.170 57.549 56.400 -0.035 0.000 0.799 68 E CB -0.106 29.594 29.700 -0.000 0.000 0.755 68 E HN 0.418 nan 8.360 nan 0.000 0.447 69 D N 0.444 120.772 120.400 -0.120 0.000 2.133 69 D HA -0.198 4.442 4.640 0.001 0.000 0.192 69 D C 2.048 178.207 176.300 -0.235 0.000 1.001 69 D CA 1.078 54.982 54.000 -0.160 0.000 0.844 69 D CB -0.171 40.528 40.800 -0.169 0.000 0.944 69 D HN 0.113 nan 8.370 nan 0.000 0.447 70 Q N 0.199 119.768 119.800 -0.385 0.000 2.050 70 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 70 Q C 2.278 178.138 176.000 -0.233 0.000 0.980 70 Q CA 1.260 56.811 55.803 -0.419 0.000 0.840 70 Q CB -0.657 27.660 28.738 -0.702 0.000 0.898 70 Q HN 0.281 nan 8.270 nan 0.000 0.424 71 A N 1.272 123.988 122.820 -0.174 0.000 1.865 71 A HA -0.170 4.150 4.320 0.001 0.000 0.217 71 A C 2.365 179.902 177.584 -0.078 0.000 1.191 71 A CA 2.390 54.369 52.037 -0.096 0.000 0.623 71 A CB -0.923 18.042 19.000 -0.058 0.000 0.826 71 A HN 0.385 nan 8.150 nan 0.000 0.444 72 A N -0.302 122.471 122.820 -0.080 0.000 1.917 72 A HA 0.069 4.389 4.320 0.001 0.000 0.219 72 A C 2.511 180.056 177.584 -0.065 0.000 1.182 72 A CA 2.488 54.489 52.037 -0.060 0.000 0.633 72 A CB -1.040 17.926 19.000 -0.058 0.000 0.819 72 A HN 1.152 nan 8.150 nan 0.000 0.448 73 A N -1.116 121.649 122.820 -0.092 0.000 1.898 73 A HA 0.058 4.378 4.320 0.001 0.000 0.216 73 A C 2.069 179.609 177.584 -0.073 0.000 1.181 73 A CA 1.610 53.595 52.037 -0.086 0.000 0.620 73 A CB -0.502 18.430 19.000 -0.113 0.000 0.819 73 A HN 0.507 nan 8.150 nan 0.000 0.442 74 L N -0.450 120.725 121.223 -0.080 0.000 2.141 74 L HA 0.028 4.369 4.340 0.001 0.000 0.209 74 L C 2.675 179.520 176.870 -0.043 0.000 1.094 74 L CA 1.717 56.521 54.840 -0.060 0.000 0.763 74 L CB -0.724 41.298 42.059 -0.062 0.000 0.908 74 L HN 0.361 nan 8.230 nan 0.000 0.437 75 A N -1.058 121.738 122.820 -0.039 0.000 1.929 75 A HA -0.165 4.155 4.320 0.001 0.000 0.216 75 A C 1.928 179.498 177.584 -0.024 0.000 1.176 75 A CA 1.555 53.577 52.037 -0.024 0.000 0.628 75 A CB -0.590 18.401 19.000 -0.015 0.000 0.816 75 A HN 0.427 nan 8.150 nan 0.000 0.444 76 D N -0.355 120.027 120.400 -0.030 0.000 2.123 76 D HA -0.139 4.501 4.640 0.001 0.000 0.196 76 D C 2.087 178.366 176.300 -0.035 0.000 0.992 76 D CA 1.246 55.228 54.000 -0.029 0.000 0.833 76 D CB -0.299 40.481 40.800 -0.033 0.000 0.954 76 D HN 0.385 nan 8.370 nan 0.000 0.455 77 R N 0.255 120.731 120.500 -0.039 0.000 2.096 77 R HA -0.024 4.316 4.340 0.001 0.000 0.235 77 R C 2.179 178.453 176.300 -0.043 0.000 1.127 77 R CA 1.297 57.371 56.100 -0.042 0.000 0.968 77 R CB -0.201 30.075 30.300 -0.040 0.000 0.861 77 R HN 0.137 nan 8.270 nan 0.000 0.440 78 A N 0.266 123.064 122.820 -0.036 0.000 1.930 78 A HA -0.229 4.092 4.320 0.001 0.000 0.217 78 A C 2.036 179.597 177.584 -0.038 0.000 1.175 78 A CA 1.342 53.359 52.037 -0.034 0.000 0.627 78 A CB -0.485 18.500 19.000 -0.025 0.000 0.815 78 A HN 0.423 nan 8.150 nan 0.000 0.443 79 Q N -0.109 119.671 119.800 -0.033 0.000 2.050 79 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 79 Q C 2.158 178.130 176.000 -0.047 0.000 0.980 79 Q CA 2.609 58.393 55.803 -0.032 0.000 0.840 79 Q CB -0.381 28.346 28.738 -0.017 0.000 0.898 79 Q HN 0.774 nan 8.270 nan 0.000 0.424 80 T N -2.126 112.395 114.554 -0.055 0.000 2.881 80 T HA -0.133 4.218 4.350 0.001 0.000 0.270 80 T C 1.917 176.552 174.700 -0.107 0.000 1.068 80 T CA 1.218 63.273 62.100 -0.075 0.000 1.131 80 T CB -0.729 68.094 68.868 -0.074 0.000 0.871 80 T HN 0.339 nan 8.240 nan 0.000 0.479 81 c N 1.400 119.941 118.600 -0.098 0.000 2.539 81 c HA 0.525 5.095 4.570 0.001 0.000 0.271 81 c C 2.281 176.310 174.090 -0.101 0.000 1.412 81 c CA -0.160 56.096 56.329 -0.121 0.000 1.729 81 c CB -1.768 40.691 42.510 -0.084 0.000 1.739 81 c HN 0.944 nan 8.230 nan 0.000 0.570 82 G N 0.284 109.037 108.800 -0.078 0.000 2.155 82 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 82 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 82 G C 0.568 175.446 174.900 -0.036 0.000 0.983 82 G CA 0.452 45.521 45.100 -0.052 0.000 0.676 82 G HN 0.403 nan 8.290 nan 0.000 0.528 83 L N -0.167 121.034 121.223 -0.037 0.000 2.156 83 L HA 0.328 4.669 4.340 0.001 0.000 0.208 83 L C 1.698 178.543 176.870 -0.041 0.000 1.095 83 L CA 1.986 56.808 54.840 -0.029 0.000 0.770 83 L CB -0.159 41.886 42.059 -0.024 0.000 0.914 83 L HN 0.814 nan 8.230 nan 0.000 0.439 84 V N -4.981 114.903 119.914 -0.049 0.000 3.078 84 V HA 0.468 4.588 4.120 0.001 0.000 0.311 84 V C -0.154 175.891 176.094 -0.082 0.000 1.138 84 V CA -1.540 60.717 62.300 -0.071 0.000 1.007 84 V CB 1.777 33.574 31.823 -0.042 0.000 1.045 84 V HN -0.049 nan 8.190 nan 0.000 0.432 85 K N 1.537 121.839 120.400 -0.164 0.000 2.219 85 K HA 0.687 5.008 4.320 0.001 0.000 0.258 85 K C 0.319 176.946 176.600 0.044 0.000 1.008 85 K CA 0.207 56.408 56.287 -0.144 0.000 0.928 85 K CB 1.230 33.472 32.500 -0.430 0.000 0.983 85 K HN 1.091 nan 8.250 nan 0.000 0.484 86 A N 1.876 124.754 122.820 0.098 0.000 2.351 86 A HA 0.085 4.405 4.320 0.001 0.000 0.257 86 A C -0.552 177.170 177.584 0.230 0.000 1.087 86 A CA -0.474 51.639 52.037 0.127 0.000 0.798 86 A CB 0.233 19.273 19.000 0.068 0.000 1.033 86 A HN 0.628 nan 8.150 nan 0.000 0.488 87 D N 1.122 121.599 120.400 0.128 0.000 2.343 87 D HA 0.513 5.154 4.640 0.001 0.000 0.255 87 D C 0.302 176.593 176.300 -0.016 0.000 1.187 87 D CA 1.111 55.135 54.000 0.040 0.000 0.875 87 D CB 1.035 41.838 40.800 0.006 0.000 1.136 87 D HN 0.612 nan 8.370 nan 0.000 0.469 88 T N 0.000 114.497 114.554 -0.094 0.000 3.816 88 T HA 0.000 4.350 4.350 0.001 0.000 0.228 88 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 88 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658