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 2hnu_1_D DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccSP DGcHEDPAcD P 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.081 176.094 -0.021 0.000 1.182 7 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 7 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 8 R N -0.520 119.962 120.500 -0.030 0.000 3.892 8 R HA 0.336 4.676 4.340 -0.000 0.000 0.268 8 R C -1.124 175.146 176.300 -0.051 0.000 0.957 8 R CA -0.082 55.998 56.100 -0.033 0.000 0.927 8 R CB 0.140 30.425 30.300 -0.025 0.000 1.324 8 R HN 0.623 nan 8.270 nan 0.000 0.561 9 T N 1.403 115.924 114.554 -0.055 0.000 2.898 9 T HA 0.291 4.641 4.350 -0.000 0.000 0.301 9 T C 0.618 175.269 174.700 -0.081 0.000 1.049 9 T CA -0.065 61.985 62.100 -0.084 0.000 1.095 9 T CB 0.371 69.196 68.868 -0.072 0.000 0.976 9 T HN 0.487 nan 8.240 nan 0.000 0.539 10 c N 1.831 120.360 118.600 -0.119 0.000 2.560 10 c HA 0.335 4.905 4.570 -0.000 0.000 0.334 10 c C 1.221 175.277 174.090 -0.057 0.000 1.404 10 c CA -0.981 55.295 56.329 -0.088 0.000 2.410 10 c CB -0.562 41.877 42.510 -0.118 0.000 2.268 10 c HN 0.721 nan 8.230 nan 0.000 0.673 11 L N 2.215 123.421 121.223 -0.029 0.000 2.506 11 L HA 0.148 4.487 4.340 -0.000 0.000 0.281 11 L C -1.981 174.886 176.870 -0.004 0.000 1.228 11 L CA -0.733 54.100 54.840 -0.012 0.000 0.850 11 L CB -0.038 42.022 42.059 0.001 0.000 1.110 11 L HN 0.408 nan 8.230 nan 0.000 0.496 12 P HA 0.190 nan 4.420 nan 0.000 0.274 12 P C -1.113 176.195 177.300 0.013 0.000 1.237 12 P CA -0.426 62.680 63.100 0.011 0.000 0.793 12 P CB 0.825 32.528 31.700 0.005 0.000 0.977 13 c N -1.210 117.403 118.600 0.022 0.000 3.259 13 c HA 0.910 5.480 4.570 -0.000 0.000 0.344 13 c C 0.352 174.432 174.090 -0.017 0.000 1.401 13 c CA 0.042 56.372 56.329 0.002 0.000 1.219 13 c CB 0.729 43.252 42.510 0.021 0.000 1.521 13 c HN 1.009 nan 8.230 nan 0.000 0.455 14 G N 0.707 109.447 108.800 -0.099 0.000 2.796 14 G HA2 0.101 4.061 3.960 -0.000 0.000 0.226 14 G HA3 0.101 4.061 3.960 -0.000 0.000 0.226 14 G C -2.925 171.901 174.900 -0.123 0.000 1.381 14 G CA -0.418 44.560 45.100 -0.204 0.000 0.867 14 G HN 0.941 nan 8.290 nan 0.000 0.552 15 P HA 0.274 nan 4.420 nan 0.000 0.259 15 P C 1.151 178.448 177.300 -0.004 0.000 1.163 15 P CA 2.296 65.371 63.100 -0.042 0.000 0.760 15 P CB 0.114 31.826 31.700 0.019 0.000 0.762 16 G N 3.506 112.301 108.800 -0.009 0.000 2.200 16 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 16 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 16 G C 0.963 175.865 174.900 0.003 0.000 0.993 16 G CA 0.698 45.799 45.100 0.001 0.000 0.701 16 G HN 1.067 nan 8.290 nan 0.000 0.524 17 G N -0.918 107.880 108.800 -0.004 0.000 2.203 17 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 17 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 17 G C 1.053 175.966 174.900 0.023 0.000 1.012 17 G CA 1.311 46.413 45.100 0.003 0.000 0.749 17 G HN 0.767 nan 8.290 nan 0.000 0.512 18 K N 0.212 120.633 120.400 0.036 0.000 2.459 18 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 18 K C 1.643 178.291 176.600 0.081 0.000 1.030 18 K CA 0.824 57.142 56.287 0.053 0.000 1.026 18 K CB 0.207 32.742 32.500 0.057 0.000 0.809 18 K HN 0.550 nan 8.250 nan 0.000 0.504 19 G N 0.708 109.564 108.800 0.094 0.000 2.521 19 G HA2 0.516 4.476 3.960 -0.000 0.000 0.323 19 G HA3 0.516 4.476 3.960 -0.000 0.000 0.323 19 G C -0.534 174.443 174.900 0.127 0.000 1.211 19 G CA -0.503 44.683 45.100 0.143 0.000 0.979 19 G HN -0.050 nan 8.290 nan 0.000 0.490 20 R N -1.397 119.218 120.500 0.192 0.000 2.725 20 R HA 0.359 4.699 4.340 -0.000 0.000 0.277 20 R C -1.195 175.216 176.300 0.186 0.000 0.987 20 R CA -0.587 55.582 56.100 0.115 0.000 0.901 20 R CB 1.316 31.628 30.300 0.020 0.000 1.207 20 R HN 0.532 nan 8.270 nan 0.000 0.463 21 c N 2.250 120.888 118.600 0.063 0.000 2.585 21 c HA 0.309 4.879 4.570 -0.000 0.000 0.406 21 c C 1.235 175.329 174.090 0.008 0.000 1.312 21 c CA -0.232 56.162 56.329 0.108 0.000 1.924 21 c CB -1.032 41.508 42.510 0.051 0.000 2.578 21 c HN 0.697 nan 8.230 nan 0.000 0.580 22 F N 1.340 121.311 119.950 0.035 0.000 2.706 22 F HA 0.405 4.932 4.527 -0.000 0.000 0.308 22 F C 1.407 177.224 175.800 0.028 0.000 1.095 22 F CA 0.516 58.532 58.000 0.027 0.000 1.244 22 F CB 0.083 39.097 39.000 0.022 0.000 1.063 22 F HN 0.803 nan 8.300 nan 0.000 0.582 23 G N -1.130 107.778 108.800 0.182 0.000 2.523 23 G HA2 0.304 4.264 3.960 -0.000 0.000 0.291 23 G HA3 0.304 4.264 3.960 -0.000 0.000 0.291 23 G C -2.413 172.544 174.900 0.095 0.000 1.450 23 G CA -0.838 44.332 45.100 0.117 0.000 0.790 23 G HN -0.329 nan 8.290 nan 0.000 0.496 24 P HA -0.085 nan 4.420 nan 0.000 0.217 24 P C 1.258 178.602 177.300 0.074 0.000 1.151 24 P CA 2.255 65.395 63.100 0.068 0.000 0.849 24 P CB 0.221 31.954 31.700 0.055 0.000 0.787 25 S N -2.528 113.219 115.700 0.078 0.000 2.835 25 S HA 0.390 4.859 4.470 -0.000 0.000 0.248 25 S C -0.062 174.597 174.600 0.099 0.000 1.070 25 S CA -0.541 57.706 58.200 0.079 0.000 1.090 25 S CB -0.759 62.480 63.200 0.065 0.000 0.978 25 S HN -0.052 nan 8.310 nan 0.000 0.510 26 I N 1.427 122.071 120.570 0.123 0.000 2.500 26 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 26 I C -0.925 175.316 176.117 0.208 0.000 1.063 26 I CA -0.760 60.629 61.300 0.148 0.000 1.062 26 I CB 1.898 39.980 38.000 0.137 0.000 1.223 26 I HN 0.354 nan 8.210 nan 0.000 0.435 27 c N 7.041 125.779 118.600 0.230 0.000 2.340 27 c HA 0.834 5.404 4.570 -0.000 0.000 0.323 27 c C -0.225 174.049 174.090 0.307 0.000 1.260 27 c CA -0.201 56.295 56.329 0.278 0.000 1.464 27 c CB -0.333 42.304 42.510 0.212 0.000 2.156 27 c HN 0.952 nan 8.230 nan 0.000 0.476 28 c N 3.568 122.338 118.600 0.284 0.000 2.994 28 c HA 1.032 5.602 4.570 -0.000 0.000 0.304 28 c C 0.284 174.491 174.090 0.194 0.000 1.273 28 c CA -0.272 56.128 56.329 0.119 0.000 1.537 28 c CB 1.385 43.737 42.510 -0.263 0.000 2.001 28 c HN 1.256 nan 8.230 nan 0.000 0.471 29 G N 0.395 109.257 108.800 0.103 0.000 2.742 29 G HA2 0.450 4.410 3.960 -0.000 0.000 0.296 29 G HA3 0.450 4.410 3.960 -0.000 0.000 0.296 29 G C -0.268 174.658 174.900 0.044 0.000 1.436 29 G CA -0.243 44.923 45.100 0.111 0.000 0.928 29 G HN 0.667 nan 8.290 nan 0.000 0.520 30 D N 0.360 120.786 120.400 0.044 0.000 2.218 30 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 30 D C 1.475 177.780 176.300 0.009 0.000 0.976 30 D CA 1.203 55.212 54.000 0.014 0.000 0.853 30 D CB 0.606 41.419 40.800 0.022 0.000 0.939 30 D HN 0.693 nan 8.370 nan 0.000 0.481 31 E N -0.570 119.647 120.200 0.027 0.000 2.481 31 E HA 0.155 4.504 4.350 -0.000 0.000 0.198 31 E C 1.551 178.173 176.600 0.036 0.000 1.027 31 E CA -0.075 56.341 56.400 0.026 0.000 0.900 31 E CB 0.758 30.478 29.700 0.034 0.000 0.993 31 E HN 0.246 nan 8.360 nan 0.000 0.482 32 L N -1.222 120.026 121.223 0.040 0.000 2.694 32 L HA 0.346 4.686 4.340 -0.000 0.000 0.228 32 L C 1.171 177.985 176.870 -0.093 0.000 1.048 32 L CA 0.263 55.140 54.840 0.061 0.000 0.887 32 L CB 0.458 42.655 42.059 0.229 0.000 1.265 32 L HN 0.197 nan 8.230 nan 0.000 0.492 33 G N -0.136 108.593 108.800 -0.118 0.000 2.451 33 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.208 33 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.208 33 G C -0.927 173.804 174.900 -0.282 0.000 1.248 33 G CA -0.398 44.568 45.100 -0.223 0.000 0.989 33 G HN 0.099 nan 8.290 nan 0.000 0.559 34 c N -0.368 118.000 118.600 -0.388 0.000 2.441 34 c HA 0.736 5.305 4.570 -0.000 0.000 0.318 34 c C -0.593 173.251 174.090 -0.409 0.000 1.222 34 c CA -0.565 55.580 56.329 -0.307 0.000 1.474 34 c CB 0.395 42.768 42.510 -0.228 0.000 2.125 34 c HN 0.527 nan 8.230 nan 0.000 0.479 35 F N 2.606 122.544 119.950 -0.020 0.000 2.388 35 F HA 0.521 5.048 4.527 -0.000 0.000 0.358 35 F C 0.158 175.960 175.800 0.004 0.000 1.122 35 F CA -0.626 57.372 58.000 -0.004 0.000 1.056 35 F CB 1.151 40.157 39.000 0.009 0.000 1.155 35 F HN 0.187 nan 8.300 nan 0.000 0.461 36 V N 2.926 122.920 119.914 0.133 0.000 2.326 36 V HA 0.551 4.671 4.120 -0.000 0.000 0.281 36 V C 0.576 176.723 176.094 0.088 0.000 1.015 36 V CA -0.523 61.831 62.300 0.090 0.000 0.823 36 V CB 0.710 32.557 31.823 0.040 0.000 1.009 36 V HN 1.043 nan 8.190 nan 0.000 0.436 37 G N 3.707 112.560 108.800 0.089 0.000 2.143 37 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 37 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 37 G C 0.317 175.259 174.900 0.070 0.000 0.991 37 G CA 0.469 45.611 45.100 0.069 0.000 0.689 37 G HN 1.039 nan 8.290 nan 0.000 0.522 38 T N -3.568 111.043 114.554 0.095 0.000 2.923 38 T HA 0.792 5.142 4.350 -0.000 0.000 0.281 38 T C 1.761 176.477 174.700 0.027 0.000 0.995 38 T CA 0.409 62.557 62.100 0.081 0.000 0.985 38 T CB 1.618 70.578 68.868 0.154 0.000 1.114 38 T HN 1.332 nan 8.240 nan 0.000 0.548 39 A N 0.214 123.032 122.820 -0.004 0.000 1.978 39 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 39 A C 2.084 179.613 177.584 -0.092 0.000 1.170 39 A CA 1.873 53.886 52.037 -0.038 0.000 0.636 39 A CB -1.190 17.786 19.000 -0.041 0.000 0.810 39 A HN 0.924 nan 8.150 nan 0.000 0.448 40 E N -0.217 119.873 120.200 -0.184 0.000 2.204 40 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 40 E C 1.788 178.283 176.600 -0.175 0.000 0.990 40 E CA 1.155 57.354 56.400 -0.334 0.000 0.821 40 E CB -0.269 28.866 29.700 -0.942 0.000 0.750 40 E HN 0.604 nan 8.360 nan 0.000 0.477 41 A N -0.127 122.661 122.820 -0.054 0.000 2.308 41 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 41 A C 1.683 179.280 177.584 0.023 0.000 1.216 41 A CA -0.153 51.899 52.037 0.025 0.000 0.864 41 A CB -0.202 18.855 19.000 0.095 0.000 0.902 41 A HN 0.150 nan 8.150 nan 0.000 0.499 42 L N -0.658 120.564 121.223 -0.001 0.000 2.046 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 42 L C 2.707 179.582 176.870 0.008 0.000 1.077 42 L CA 1.733 56.577 54.840 0.007 0.000 0.747 42 L CB -0.307 41.748 42.059 -0.008 0.000 0.896 42 L HN 0.508 nan 8.230 nan 0.000 0.432 43 R N 0.154 120.651 120.500 -0.005 0.000 2.139 43 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 43 R C 2.053 178.364 176.300 0.019 0.000 1.145 43 R CA 1.985 58.083 56.100 -0.004 0.000 0.976 43 R CB -1.228 29.064 30.300 -0.014 0.000 0.866 43 R HN 0.371 nan 8.270 nan 0.000 0.449 44 c N 0.950 119.570 118.600 0.034 0.000 2.430 44 c HA 0.019 4.589 4.570 -0.000 0.000 0.288 44 c C 2.135 176.267 174.090 0.069 0.000 1.448 44 c CA 0.302 56.663 56.329 0.053 0.000 1.784 44 c CB -0.826 41.726 42.510 0.069 0.000 1.776 44 c HN 0.537 nan 8.230 nan 0.000 0.547 45 Q N 0.787 120.632 119.800 0.075 0.000 2.297 45 Q HA -0.112 4.227 4.340 -0.000 0.000 0.204 45 Q C 1.813 177.930 176.000 0.194 0.000 0.962 45 Q CA 1.012 56.886 55.803 0.118 0.000 0.879 45 Q CB -0.278 28.526 28.738 0.109 0.000 0.947 45 Q HN 0.730 nan 8.270 nan 0.000 0.462 46 E N 0.548 120.822 120.200 0.124 0.000 2.333 46 E HA -0.190 4.159 4.350 -0.000 0.000 0.198 46 E C 1.611 178.337 176.600 0.211 0.000 1.007 46 E CA 0.534 57.013 56.400 0.132 0.000 0.845 46 E CB 0.131 29.839 29.700 0.013 0.000 0.766 46 E HN 0.210 nan 8.360 nan 0.000 0.507 47 E N 1.216 121.501 120.200 0.141 0.000 2.204 47 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 47 E C 1.067 177.723 176.600 0.094 0.000 0.989 47 E CA 1.035 57.493 56.400 0.096 0.000 0.824 47 E CB -0.127 29.603 29.700 0.050 0.000 0.756 47 E HN 0.275 nan 8.360 nan 0.000 0.477 48 N N -1.107 117.656 118.700 0.104 0.000 2.585 48 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 48 N C 0.138 175.506 175.510 -0.236 0.000 1.102 48 N CA 0.472 53.476 53.050 -0.076 0.000 0.920 48 N CB 0.002 38.394 38.487 -0.158 0.000 0.963 48 N HN 0.257 nan 8.380 nan 0.000 0.447 49 Y N 0.067 120.366 120.300 -0.001 0.000 2.531 49 Y HA 0.334 4.884 4.550 -0.000 0.000 0.249 49 Y C -0.141 175.757 175.900 -0.004 0.000 1.168 49 Y CA -0.209 57.890 58.100 -0.002 0.000 1.226 49 Y CB 0.441 38.900 38.460 -0.002 0.000 1.177 49 Y HN -0.086 nan 8.280 nan 0.000 0.527 50 L N 3.509 124.796 121.223 0.108 0.000 2.280 50 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 50 L C -1.292 175.593 176.870 0.025 0.000 1.023 50 L CA -1.642 53.235 54.840 0.062 0.000 0.819 50 L CB 1.568 43.657 42.059 0.050 0.000 1.212 50 L HN -0.084 nan 8.230 nan 0.000 0.420 51 P HA -0.110 nan 4.420 nan 0.000 0.225 51 P C 0.684 177.985 177.300 0.001 0.000 1.148 51 P CA 0.507 63.610 63.100 0.004 0.000 0.779 51 P CB 0.380 32.084 31.700 0.006 0.000 0.780 52 S N 1.047 116.749 115.700 0.004 0.000 2.523 52 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 52 S C -2.443 172.154 174.600 -0.006 0.000 1.281 52 S CA -1.404 56.795 58.200 -0.002 0.000 1.050 52 S CB -0.015 63.184 63.200 -0.001 0.000 0.937 52 S HN -0.097 nan 8.310 nan 0.000 0.492 53 P HA 0.275 nan 4.420 nan 0.000 0.276 53 P C -0.762 176.526 177.300 -0.021 0.000 1.235 53 P CA -0.524 62.568 63.100 -0.014 0.000 0.772 53 P CB 0.151 31.844 31.700 -0.013 0.000 0.871 54 c N 2.385 120.969 118.600 -0.028 0.000 2.562 54 c HA 0.843 5.413 4.570 -0.000 0.000 0.332 54 c C -0.832 173.219 174.090 -0.064 0.000 1.201 54 c CA -0.567 55.735 56.329 -0.045 0.000 1.803 54 c CB 1.238 43.719 42.510 -0.048 0.000 2.328 54 c HN 0.631 nan 8.230 nan 0.000 0.500 55 Q N 1.821 121.566 119.800 -0.091 0.000 2.309 55 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 55 Q C -1.185 174.695 176.000 -0.200 0.000 1.040 55 Q CA 0.000 55.731 55.803 -0.120 0.000 0.834 55 Q CB 2.341 31.037 28.738 -0.071 0.000 1.345 55 Q HN 0.961 nan 8.270 nan 0.000 0.414 56 S N 0.792 116.275 115.700 -0.361 0.000 2.648 56 S HA 0.946 5.416 4.470 -0.000 0.000 0.305 56 S C -0.594 173.751 174.600 -0.426 0.000 1.094 56 S CA 0.039 57.894 58.200 -0.576 0.000 0.983 56 S CB 1.647 64.102 63.200 -1.242 0.000 1.101 56 S HN 1.091 nan 8.310 nan 0.000 0.514 57 G N 1.534 110.212 108.800 -0.203 0.000 2.785 57 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.685 57 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.685 57 G C -1.403 173.539 174.900 0.070 0.000 1.480 57 G CA -0.710 44.467 45.100 0.129 0.000 0.915 57 G HN 0.498 nan 8.290 nan 0.000 0.576 58 Q N 0.496 120.347 119.800 0.086 0.000 2.399 58 Q HA 0.700 5.040 4.340 -0.000 0.000 0.276 58 Q C 0.371 176.404 176.000 0.055 0.000 1.098 58 Q CA -0.626 55.207 55.803 0.050 0.000 0.827 58 Q CB 1.892 30.652 28.738 0.036 0.000 1.386 58 Q HN 1.261 nan 8.270 nan 0.000 0.443 59 K N 0.545 120.969 120.400 0.039 0.000 6.568 59 K HA -0.117 4.203 4.320 -0.000 0.000 0.743 59 K C -2.722 173.901 176.600 0.040 0.000 1.943 59 K CA -0.158 56.149 56.287 0.033 0.000 1.677 59 K CB -0.375 32.142 32.500 0.027 0.000 1.940 59 K HN 0.321 nan 8.250 nan 0.000 0.318 60 P HA 0.164 nan 4.420 nan 0.000 0.271 60 P C -0.458 176.864 177.300 0.037 0.000 1.233 60 P CA -0.410 62.715 63.100 0.042 0.000 0.789 60 P CB 0.542 32.264 31.700 0.036 0.000 0.951 61 c N -1.931 116.696 118.600 0.045 0.000 3.312 61 c HA 0.844 5.414 4.570 -0.000 0.000 0.332 61 c C 0.900 175.044 174.090 0.090 0.000 1.340 61 c CA 0.052 56.410 56.329 0.048 0.000 1.265 61 c CB 0.778 43.294 42.510 0.011 0.000 1.563 61 c HN 0.955 nan 8.230 nan 0.000 0.471 62 G N 1.886 110.767 108.800 0.134 0.000 2.602 62 G HA2 0.011 3.971 3.960 -0.000 0.000 0.317 62 G HA3 0.011 3.971 3.960 -0.000 0.000 0.317 62 G C 0.041 175.000 174.900 0.099 0.000 1.327 62 G CA 0.774 45.980 45.100 0.177 0.000 0.971 62 G HN 2.642 nan 8.290 nan 0.000 0.540 63 S N -0.280 115.473 115.700 0.088 0.000 2.423 63 S HA 0.575 5.045 4.470 -0.000 0.000 0.317 63 S C 1.077 175.717 174.600 0.066 0.000 1.065 63 S CA 0.570 58.802 58.200 0.053 0.000 1.111 63 S CB 0.963 64.175 63.200 0.020 0.000 0.968 63 S HN 2.735 nan 8.310 nan 0.000 0.474 64 G N 2.380 111.214 108.800 0.057 0.000 2.283 64 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.280 64 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.280 64 G C 0.417 175.364 174.900 0.078 0.000 1.029 64 G CA -0.037 45.097 45.100 0.057 0.000 0.840 64 G HN 1.368 nan 8.290 nan 0.000 0.505 65 G N -1.421 107.434 108.800 0.091 0.000 2.600 65 G HA2 0.789 4.749 3.960 -0.000 0.000 0.303 65 G HA3 0.789 4.749 3.960 -0.000 0.000 0.303 65 G C -0.485 174.469 174.900 0.091 0.000 1.253 65 G CA -1.061 44.101 45.100 0.102 0.000 0.974 65 G HN 0.419 nan 8.290 nan 0.000 0.483 66 R N -0.924 119.646 120.500 0.118 0.000 2.744 66 R HA 0.365 4.705 4.340 -0.000 0.000 0.279 66 R C -0.985 175.368 176.300 0.088 0.000 0.977 66 R CA -0.642 55.535 56.100 0.129 0.000 0.906 66 R CB 2.141 32.560 30.300 0.198 0.000 1.197 66 R HN 0.555 nan 8.270 nan 0.000 0.463 67 c N 2.062 120.690 118.600 0.046 0.000 2.592 67 c HA 0.113 4.682 4.570 -0.000 0.000 0.408 67 c C 1.589 175.665 174.090 -0.023 0.000 1.436 67 c CA 0.247 56.559 56.329 -0.028 0.000 1.595 67 c CB -0.423 42.080 42.510 -0.011 0.000 2.487 67 c HN 0.924 nan 8.230 nan 0.000 0.610 68 A N 2.635 125.296 122.820 -0.265 0.000 2.127 68 A HA 0.696 5.016 4.320 -0.000 0.000 0.204 68 A C 0.826 178.238 177.584 -0.286 0.000 1.243 68 A CA 0.880 52.579 52.037 -0.564 0.000 0.887 68 A CB 0.082 18.205 19.000 -1.463 0.000 0.933 68 A HN 1.094 nan 8.150 nan 0.000 0.479 69 A N -1.388 121.301 122.820 -0.219 0.000 2.583 69 A HA 0.703 5.022 4.320 -0.000 0.000 0.289 69 A C -0.011 177.509 177.584 -0.106 0.000 1.151 69 A CA -0.144 51.809 52.037 -0.139 0.000 0.695 69 A CB -0.038 18.863 19.000 -0.166 0.000 1.290 69 A HN 1.475 nan 8.150 nan 0.000 0.419 70 A N -0.081 122.693 122.820 -0.077 0.000 2.524 70 A HA 0.454 4.774 4.320 -0.000 0.000 0.271 70 A C 1.581 179.122 177.584 -0.072 0.000 1.097 70 A CA 1.263 53.263 52.037 -0.060 0.000 0.791 70 A CB -1.502 17.470 19.000 -0.047 0.000 1.028 70 A HN 2.803 nan 8.150 nan 0.000 0.518 71 G N 1.821 110.580 108.800 -0.069 0.000 2.153 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 71 G C -0.009 174.828 174.900 -0.105 0.000 0.994 71 G CA 0.573 45.630 45.100 -0.071 0.000 0.698 71 G HN 0.900 nan 8.290 nan 0.000 0.521 72 I N -0.072 120.413 120.570 -0.142 0.000 2.436 72 I HA 0.432 4.601 4.170 -0.000 0.000 0.289 72 I C 0.230 176.188 176.117 -0.266 0.000 1.010 72 I CA -0.969 60.209 61.300 -0.203 0.000 1.098 72 I CB 1.971 39.848 38.000 -0.205 0.000 1.266 72 I HN 0.184 nan 8.210 nan 0.000 0.434 73 c N 6.750 125.119 118.600 -0.385 0.000 2.329 73 c HA 0.781 5.350 4.570 -0.000 0.000 0.329 73 c C -0.072 173.767 174.090 -0.419 0.000 1.275 73 c CA -0.183 55.893 56.329 -0.422 0.000 1.726 73 c CB -0.382 41.793 42.510 -0.558 0.000 2.291 73 c HN 0.926 nan 8.230 nan 0.000 0.514 74 c N 3.946 122.401 118.600 -0.242 0.000 2.802 74 c HA 0.908 5.478 4.570 -0.000 0.000 0.307 74 c C 0.170 174.293 174.090 0.054 0.000 1.222 74 c CA -0.418 55.837 56.329 -0.124 0.000 1.580 74 c CB 1.526 43.893 42.510 -0.239 0.000 2.119 74 c HN 1.046 nan 8.230 nan 0.000 0.479 75 S N 0.708 116.468 115.700 0.100 0.000 2.745 75 S HA 0.629 5.099 4.470 -0.000 0.000 0.306 75 S C -2.635 172.045 174.600 0.134 0.000 1.137 75 S CA -1.048 57.230 58.200 0.130 0.000 0.900 75 S CB 1.225 64.490 63.200 0.109 0.000 1.176 75 S HN 0.413 nan 8.310 nan 0.000 0.520 76 P HA 0.017 nan 4.420 nan 0.000 0.228 76 P C -0.174 177.176 177.300 0.083 0.000 1.151 76 P CA 1.309 64.469 63.100 0.100 0.000 0.770 76 P CB -0.234 31.507 31.700 0.069 0.000 0.786 77 D N -3.433 117.011 120.400 0.074 0.000 2.540 77 D HA 0.398 5.038 4.640 -0.000 0.000 0.229 77 D C 0.656 176.991 176.300 0.058 0.000 1.250 77 D CA -0.465 53.570 54.000 0.059 0.000 0.817 77 D CB 0.321 41.148 40.800 0.045 0.000 1.060 77 D HN 0.030 nan 8.370 nan 0.000 0.508 78 G N -1.271 107.570 108.800 0.069 0.000 2.368 78 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 78 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 78 G C -1.654 173.285 174.900 0.066 0.000 1.467 78 G CA -0.747 44.393 45.100 0.067 0.000 0.804 78 G HN 0.190 nan 8.290 nan 0.000 0.535 79 c N 0.981 119.614 118.600 0.055 0.000 2.888 79 c HA 0.980 5.550 4.570 -0.000 0.000 0.308 79 c C -0.725 173.401 174.090 0.060 0.000 1.213 79 c CA -0.786 55.534 56.329 -0.016 0.000 1.461 79 c CB 1.446 43.897 42.510 -0.099 0.000 1.934 79 c HN 1.099 nan 8.230 nan 0.000 0.474 80 H N -0.763 118.276 119.070 -0.053 0.000 3.046 80 H HA 0.450 5.006 4.556 -0.000 0.000 0.361 80 H C -1.277 174.022 175.328 -0.048 0.000 1.235 80 H CA -0.576 55.446 56.048 -0.043 0.000 1.146 80 H CB 0.732 30.478 29.762 -0.028 0.000 1.859 80 H HN 0.661 nan 8.280 nan 0.000 0.548 81 E N 1.362 121.583 120.200 0.034 0.000 2.417 81 E HA 0.086 4.436 4.350 -0.000 0.000 0.261 81 E C -0.718 175.893 176.600 0.019 0.000 1.000 81 E CA 0.523 56.912 56.400 -0.018 0.000 0.919 81 E CB 0.581 30.282 29.700 0.002 0.000 0.955 81 E HN 0.392 nan 8.360 nan 0.000 0.455 82 D N 4.144 124.516 120.400 -0.047 0.000 2.602 82 D HA 0.117 4.757 4.640 -0.000 0.000 0.245 82 D C -1.975 174.312 176.300 -0.023 0.000 1.325 82 D CA -2.226 51.767 54.000 -0.011 0.000 0.952 82 D CB 1.570 42.331 40.800 -0.065 0.000 1.317 82 D HN 0.082 nan 8.370 nan 0.000 0.577 83 P HA -0.156 nan 4.420 nan 0.000 0.217 83 P C 1.009 178.304 177.300 -0.010 0.000 1.148 83 P CA 0.734 63.829 63.100 -0.008 0.000 0.828 83 P CB 0.201 31.902 31.700 0.001 0.000 0.783 84 A N -1.109 121.709 122.820 -0.004 0.000 2.259 84 A HA -0.064 4.256 4.320 -0.000 0.000 0.212 84 A C 1.908 179.484 177.584 -0.014 0.000 1.178 84 A CA 0.969 53.004 52.037 -0.003 0.000 0.734 84 A CB -1.388 17.616 19.000 0.007 0.000 0.774 84 A HN 0.301 nan 8.150 nan 0.000 0.481 85 c N 0.122 118.704 118.600 -0.029 0.000 3.243 85 c HA 0.208 4.777 4.570 -0.000 0.000 0.286 85 c C 0.134 174.202 174.090 -0.037 0.000 1.373 85 c CA -1.123 55.182 56.329 -0.040 0.000 1.749 85 c CB -0.873 41.592 42.510 -0.075 0.000 2.313 85 c HN 0.463 nan 8.230 nan 0.000 0.644 86 D N 2.378 122.762 120.400 -0.028 0.000 2.339 86 D HA 0.263 4.903 4.640 -0.000 0.000 0.245 86 D C -1.805 174.484 176.300 -0.017 0.000 1.115 86 D CA -0.178 53.807 54.000 -0.025 0.000 0.917 86 D CB 0.585 41.373 40.800 -0.020 0.000 1.192 86 D HN 0.182 nan 8.370 nan 0.000 0.428 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.094 63.100 -0.009 0.000 0.000 87 P CB 0.000 31.694 31.700 -0.010 0.000 0.000