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_B 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 0.000 176.077 176.094 -0.028 0.000 1.182 7 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 7 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 8 R N 1.871 122.355 120.500 -0.028 0.000 2.698 8 R HA 0.285 4.625 4.340 -0.000 0.000 0.266 8 R C 0.022 176.293 176.300 -0.048 0.000 1.026 8 R CA 0.382 56.463 56.100 -0.031 0.000 1.102 8 R CB 0.662 30.946 30.300 -0.026 0.000 0.978 8 R HN 0.777 nan 8.270 nan 0.000 0.436 9 T N 3.891 118.415 114.554 -0.050 0.000 2.897 9 T HA 0.169 4.518 4.350 -0.000 0.000 0.294 9 T C 0.176 174.829 174.700 -0.078 0.000 1.004 9 T CA -0.657 61.398 62.100 -0.075 0.000 1.106 9 T CB 0.558 69.390 68.868 -0.060 0.000 0.949 9 T HN 0.617 nan 8.240 nan 0.000 0.520 10 c N 2.662 121.191 118.600 -0.119 0.000 2.758 10 c HA 0.236 4.806 4.570 -0.000 0.000 0.371 10 c C 1.235 175.289 174.090 -0.060 0.000 1.342 10 c CA -0.971 55.300 56.329 -0.097 0.000 2.257 10 c CB -0.712 41.711 42.510 -0.145 0.000 2.621 10 c HN 0.718 nan 8.230 nan 0.000 0.730 11 L N 3.649 124.853 121.223 -0.032 0.000 2.506 11 L HA 0.163 4.503 4.340 -0.000 0.000 0.281 11 L C -1.566 175.305 176.870 0.001 0.000 1.228 11 L CA -0.641 54.194 54.840 -0.009 0.000 0.850 11 L CB -0.053 42.009 42.059 0.005 0.000 1.110 11 L HN 0.509 nan 8.230 nan 0.000 0.496 12 P HA 0.231 nan 4.420 nan 0.000 0.276 12 P C -1.095 176.219 177.300 0.023 0.000 1.244 12 P CA -0.466 62.646 63.100 0.020 0.000 0.801 12 P CB 1.396 33.104 31.700 0.014 0.000 1.006 13 c N -2.361 116.258 118.600 0.033 0.000 3.259 13 c HA 0.889 5.459 4.570 -0.000 0.000 0.344 13 c C 0.342 174.432 174.090 -0.001 0.000 1.401 13 c CA 0.162 56.500 56.329 0.014 0.000 1.219 13 c CB 0.818 43.348 42.510 0.034 0.000 1.521 13 c HN 1.008 nan 8.230 nan 0.000 0.455 14 G N 0.729 109.481 108.800 -0.080 0.000 2.782 14 G HA2 0.130 4.090 3.960 -0.000 0.000 0.228 14 G HA3 0.130 4.090 3.960 -0.000 0.000 0.228 14 G C -2.990 171.846 174.900 -0.107 0.000 1.372 14 G CA -0.449 44.547 45.100 -0.174 0.000 0.862 14 G HN 0.936 nan 8.290 nan 0.000 0.547 15 P HA 0.293 nan 4.420 nan 0.000 0.259 15 P C 1.154 178.455 177.300 0.001 0.000 1.163 15 P CA 2.204 65.282 63.100 -0.037 0.000 0.760 15 P CB 0.186 31.897 31.700 0.019 0.000 0.762 16 G N 3.440 112.237 108.800 -0.005 0.000 2.200 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 16 G C 0.953 175.858 174.900 0.008 0.000 0.993 16 G CA 0.721 45.824 45.100 0.005 0.000 0.701 16 G HN 1.077 nan 8.290 nan 0.000 0.524 17 G N -1.002 107.800 108.800 0.003 0.000 2.203 17 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 17 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 17 G C 1.003 175.921 174.900 0.029 0.000 1.012 17 G CA 1.254 46.360 45.100 0.011 0.000 0.749 17 G HN 0.778 nan 8.290 nan 0.000 0.512 18 K N 0.188 120.613 120.400 0.042 0.000 2.487 18 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 18 K C 1.549 178.200 176.600 0.085 0.000 1.027 18 K CA 0.805 57.127 56.287 0.058 0.000 1.054 18 K CB 0.321 32.857 32.500 0.060 0.000 0.824 18 K HN 0.569 nan 8.250 nan 0.000 0.510 19 G N 0.602 109.462 108.800 0.100 0.000 2.552 19 G HA2 0.552 4.512 3.960 -0.000 0.000 0.324 19 G HA3 0.552 4.512 3.960 -0.000 0.000 0.324 19 G C -0.620 174.359 174.900 0.132 0.000 1.217 19 G CA -0.528 44.659 45.100 0.146 0.000 0.989 19 G HN -0.071 nan 8.290 nan 0.000 0.490 20 R N -1.138 119.477 120.500 0.191 0.000 2.744 20 R HA 0.368 4.708 4.340 -0.000 0.000 0.279 20 R C -1.055 175.356 176.300 0.185 0.000 0.977 20 R CA -0.557 55.619 56.100 0.127 0.000 0.906 20 R CB 1.437 31.771 30.300 0.057 0.000 1.197 20 R HN 0.535 nan 8.270 nan 0.000 0.463 21 c N 2.275 120.913 118.600 0.064 0.000 2.585 21 c HA 0.260 4.830 4.570 -0.000 0.000 0.406 21 c C 1.316 175.389 174.090 -0.029 0.000 1.312 21 c CA -0.173 56.211 56.329 0.091 0.000 1.924 21 c CB -1.010 41.523 42.510 0.038 0.000 2.578 21 c HN 0.705 nan 8.230 nan 0.000 0.580 22 F N 1.232 121.203 119.950 0.034 0.000 2.706 22 F HA 0.396 4.923 4.527 -0.000 0.000 0.308 22 F C 1.413 177.227 175.800 0.023 0.000 1.095 22 F CA 0.611 58.626 58.000 0.026 0.000 1.244 22 F CB 0.136 39.151 39.000 0.025 0.000 1.063 22 F HN 0.794 nan 8.300 nan 0.000 0.582 23 G N -1.145 107.754 108.800 0.165 0.000 2.559 23 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 23 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 23 G C -2.413 172.532 174.900 0.077 0.000 1.424 23 G CA -0.842 44.319 45.100 0.101 0.000 0.786 23 G HN -0.337 nan 8.290 nan 0.000 0.485 24 P HA -0.066 nan 4.420 nan 0.000 0.217 24 P C 1.291 178.627 177.300 0.059 0.000 1.148 24 P CA 2.189 65.316 63.100 0.044 0.000 0.828 24 P CB 0.253 31.970 31.700 0.028 0.000 0.783 25 S N -2.598 113.143 115.700 0.068 0.000 2.902 25 S HA 0.361 4.831 4.470 -0.000 0.000 0.250 25 S C -0.033 174.625 174.600 0.097 0.000 1.046 25 S CA -0.533 57.711 58.200 0.074 0.000 1.069 25 S CB -0.767 62.469 63.200 0.060 0.000 0.967 25 S HN -0.060 nan 8.310 nan 0.000 0.530 26 I N 1.460 122.103 120.570 0.122 0.000 2.478 26 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 26 I C -0.917 175.326 176.117 0.211 0.000 1.042 26 I CA -0.782 60.609 61.300 0.151 0.000 1.067 26 I CB 1.899 39.984 38.000 0.142 0.000 1.233 26 I HN 0.326 nan 8.210 nan 0.000 0.431 27 c N 7.077 125.817 118.600 0.234 0.000 2.340 27 c HA 0.811 5.380 4.570 -0.000 0.000 0.323 27 c C -0.217 174.056 174.090 0.305 0.000 1.260 27 c CA -0.227 56.273 56.329 0.284 0.000 1.464 27 c CB -0.435 42.216 42.510 0.236 0.000 2.156 27 c HN 0.944 nan 8.230 nan 0.000 0.476 28 c N 3.669 122.432 118.600 0.271 0.000 2.889 28 c HA 1.025 5.595 4.570 -0.000 0.000 0.307 28 c C 0.340 174.533 174.090 0.171 0.000 1.251 28 c CA -0.274 56.116 56.329 0.102 0.000 1.593 28 c CB 1.357 43.718 42.510 -0.249 0.000 2.104 28 c HN 1.223 nan 8.230 nan 0.000 0.476 29 G N 0.553 109.405 108.800 0.087 0.000 2.733 29 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 29 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 29 G C -0.177 174.744 174.900 0.034 0.000 1.422 29 G CA -0.234 44.925 45.100 0.098 0.000 0.942 29 G HN 0.669 nan 8.290 nan 0.000 0.510 30 D N 0.523 120.946 120.400 0.038 0.000 2.158 30 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 30 D C 1.827 178.129 176.300 0.003 0.000 0.995 30 D CA 1.738 55.745 54.000 0.011 0.000 0.846 30 D CB 0.358 41.170 40.800 0.021 0.000 0.941 30 D HN 0.808 nan 8.370 nan 0.000 0.456 31 E N -0.201 120.012 120.200 0.021 0.000 2.465 31 E HA 0.142 4.492 4.350 -0.000 0.000 0.195 31 E C 1.542 178.158 176.600 0.026 0.000 1.028 31 E CA -0.015 56.396 56.400 0.018 0.000 0.899 31 E CB 0.276 29.991 29.700 0.025 0.000 1.032 31 E HN 0.264 nan 8.360 nan 0.000 0.468 32 L N -0.275 120.963 121.223 0.026 0.000 2.730 32 L HA 0.367 4.707 4.340 -0.000 0.000 0.236 32 L C 1.166 177.966 176.870 -0.117 0.000 1.061 32 L CA 0.271 55.134 54.840 0.039 0.000 0.898 32 L CB 0.465 42.639 42.059 0.191 0.000 1.270 32 L HN 0.334 nan 8.230 nan 0.000 0.500 33 G N -0.043 108.673 108.800 -0.140 0.000 2.512 33 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.210 33 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.210 33 G C -0.838 173.872 174.900 -0.318 0.000 1.295 33 G CA -0.423 44.534 45.100 -0.239 0.000 0.934 33 G HN 0.106 nan 8.290 nan 0.000 0.554 34 c N -0.481 117.874 118.600 -0.408 0.000 2.455 34 c HA 0.740 5.309 4.570 -0.000 0.000 0.320 34 c C -0.428 173.387 174.090 -0.459 0.000 1.226 34 c CA -0.516 55.606 56.329 -0.344 0.000 1.569 34 c CB 0.471 42.840 42.510 -0.234 0.000 2.200 34 c HN 0.520 nan 8.230 nan 0.000 0.491 35 F N 2.412 122.353 119.950 -0.015 0.000 2.388 35 F HA 0.506 5.033 4.527 -0.000 0.000 0.358 35 F C 0.159 175.963 175.800 0.007 0.000 1.122 35 F CA -0.573 57.428 58.000 0.000 0.000 1.056 35 F CB 1.142 40.150 39.000 0.012 0.000 1.155 35 F HN 0.189 nan 8.300 nan 0.000 0.461 36 V N 3.054 123.048 119.914 0.133 0.000 2.304 36 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 36 V C 0.578 176.726 176.094 0.089 0.000 1.018 36 V CA -0.489 61.864 62.300 0.089 0.000 0.814 36 V CB 0.706 32.553 31.823 0.039 0.000 1.021 36 V HN 1.042 nan 8.190 nan 0.000 0.440 37 G N 3.728 112.582 108.800 0.090 0.000 2.143 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 37 G C 0.344 175.287 174.900 0.071 0.000 0.991 37 G CA 0.499 45.641 45.100 0.069 0.000 0.689 37 G HN 1.024 nan 8.290 nan 0.000 0.522 38 T N -3.448 111.165 114.554 0.099 0.000 2.897 38 T HA 0.787 5.137 4.350 -0.000 0.000 0.278 38 T C 1.787 176.504 174.700 0.028 0.000 0.981 38 T CA 0.435 62.585 62.100 0.083 0.000 0.973 38 T CB 1.591 70.554 68.868 0.159 0.000 1.092 38 T HN 1.330 nan 8.240 nan 0.000 0.543 39 A N 0.329 123.146 122.820 -0.006 0.000 1.940 39 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 39 A C 2.111 179.643 177.584 -0.088 0.000 1.176 39 A CA 1.944 53.958 52.037 -0.039 0.000 0.631 39 A CB -1.277 17.697 19.000 -0.044 0.000 0.814 39 A HN 0.932 nan 8.150 nan 0.000 0.446 40 E N -0.164 119.923 120.200 -0.188 0.000 2.209 40 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 40 E C 1.798 178.306 176.600 -0.154 0.000 0.993 40 E CA 1.275 57.483 56.400 -0.320 0.000 0.819 40 E CB -0.307 28.851 29.700 -0.902 0.000 0.745 40 E HN 0.624 nan 8.360 nan 0.000 0.477 41 A N -0.218 122.576 122.820 -0.043 0.000 2.308 41 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 41 A C 1.716 179.316 177.584 0.027 0.000 1.216 41 A CA -0.153 51.903 52.037 0.031 0.000 0.864 41 A CB -0.183 18.875 19.000 0.096 0.000 0.902 41 A HN 0.147 nan 8.150 nan 0.000 0.499 42 L N -0.730 120.497 121.223 0.006 0.000 2.042 42 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 42 L C 2.676 179.558 176.870 0.020 0.000 1.076 42 L CA 1.636 56.485 54.840 0.015 0.000 0.749 42 L CB -0.356 41.704 42.059 0.002 0.000 0.893 42 L HN 0.413 nan 8.230 nan 0.000 0.432 43 R N 0.274 120.780 120.500 0.009 0.000 2.159 43 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 43 R C 2.031 178.350 176.300 0.032 0.000 1.131 43 R CA 1.731 57.839 56.100 0.014 0.000 0.982 43 R CB -1.242 29.058 30.300 0.001 0.000 0.868 43 R HN 0.379 nan 8.270 nan 0.000 0.453 44 c N 0.552 119.176 118.600 0.040 0.000 2.449 44 c HA 0.014 4.583 4.570 -0.000 0.000 0.283 44 c C 2.132 176.255 174.090 0.055 0.000 1.453 44 c CA 0.402 56.761 56.329 0.049 0.000 1.779 44 c CB -1.010 41.538 42.510 0.064 0.000 1.779 44 c HN 0.569 nan 8.230 nan 0.000 0.546 45 Q N 0.510 120.349 119.800 0.065 0.000 2.297 45 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 45 Q C 2.162 178.250 176.000 0.146 0.000 0.962 45 Q CA 0.968 56.825 55.803 0.091 0.000 0.879 45 Q CB -0.133 28.664 28.738 0.098 0.000 0.947 45 Q HN 0.757 nan 8.270 nan 0.000 0.462 46 E N 1.196 121.471 120.200 0.125 0.000 2.153 46 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 46 E C 1.709 178.405 176.600 0.161 0.000 0.988 46 E CA 1.074 57.570 56.400 0.159 0.000 0.811 46 E CB 0.145 29.892 29.700 0.079 0.000 0.746 46 E HN 0.165 nan 8.360 nan 0.000 0.466 47 E N 1.077 121.326 120.200 0.082 0.000 2.130 47 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 47 E C 1.411 178.016 176.600 0.009 0.000 0.998 47 E CA 1.893 58.316 56.400 0.039 0.000 0.806 47 E CB -0.352 29.353 29.700 0.010 0.000 0.738 47 E HN 0.408 nan 8.360 nan 0.000 0.459 48 N N -1.502 117.180 118.700 -0.030 0.000 2.258 48 N HA -0.198 4.542 4.740 -0.000 0.000 0.187 48 N C 0.674 175.964 175.510 -0.366 0.000 1.012 48 N CA 1.104 54.023 53.050 -0.219 0.000 0.870 48 N CB -0.146 38.133 38.487 -0.345 0.000 0.977 48 N HN 0.294 nan 8.380 nan 0.000 0.434 49 Y N 0.225 120.524 120.300 -0.002 0.000 2.458 49 Y HA 0.286 4.836 4.550 -0.000 0.000 0.256 49 Y C 0.110 176.008 175.900 -0.004 0.000 1.159 49 Y CA -0.245 57.853 58.100 -0.002 0.000 1.261 49 Y CB 0.397 38.856 38.460 -0.002 0.000 1.119 49 Y HN -0.075 nan 8.280 nan 0.000 0.524 50 L N 3.530 124.806 121.223 0.089 0.000 2.290 50 L HA 0.185 4.525 4.340 -0.000 0.000 0.284 50 L C -1.041 175.842 176.870 0.021 0.000 1.078 50 L CA -1.517 53.355 54.840 0.053 0.000 0.815 50 L CB 1.008 43.087 42.059 0.034 0.000 1.162 50 L HN -0.017 nan 8.230 nan 0.000 0.435 51 P HA -0.069 nan 4.420 nan 0.000 0.223 51 P C 0.407 177.706 177.300 -0.002 0.000 1.151 51 P CA 0.455 63.560 63.100 0.008 0.000 0.787 51 P CB 0.207 31.915 31.700 0.014 0.000 0.788 52 S N 1.227 116.925 115.700 -0.002 0.000 2.554 52 S HA 0.504 4.974 4.470 -0.000 0.000 0.278 52 S C -2.338 172.253 174.600 -0.015 0.000 1.242 52 S CA -1.512 56.683 58.200 -0.008 0.000 1.051 52 S CB 0.889 64.085 63.200 -0.007 0.000 0.986 52 S HN -0.023 nan 8.310 nan 0.000 0.502 53 P HA 0.348 nan 4.420 nan 0.000 0.275 53 P C -0.261 177.020 177.300 -0.031 0.000 1.228 53 P CA -0.480 62.605 63.100 -0.025 0.000 0.786 53 P CB 0.394 32.080 31.700 -0.022 0.000 0.927 54 c N 0.870 119.444 118.600 -0.043 0.000 2.971 54 c HA 0.836 5.406 4.570 -0.000 0.000 0.310 54 c C -0.880 173.161 174.090 -0.081 0.000 1.285 54 c CA -0.558 55.735 56.329 -0.059 0.000 1.593 54 c CB 1.532 44.003 42.510 -0.065 0.000 2.076 54 c HN 0.752 nan 8.230 nan 0.000 0.472 55 Q N 1.220 120.955 119.800 -0.107 0.000 2.340 55 Q HA 0.657 4.997 4.340 -0.000 0.000 0.276 55 Q C -1.322 174.545 176.000 -0.221 0.000 1.048 55 Q CA -0.007 55.711 55.803 -0.142 0.000 0.832 55 Q CB 2.468 31.156 28.738 -0.083 0.000 1.373 55 Q HN 0.964 nan 8.270 nan 0.000 0.409 56 S N 0.697 116.161 115.700 -0.393 0.000 2.600 56 S HA 0.949 5.419 4.470 -0.000 0.000 0.300 56 S C -0.558 173.860 174.600 -0.304 0.000 1.087 56 S CA 0.035 57.891 58.200 -0.574 0.000 0.965 56 S CB 1.660 64.007 63.200 -1.423 0.000 1.089 56 S HN 1.108 nan 8.310 nan 0.000 0.496 57 G N 1.255 110.039 108.800 -0.026 0.000 2.814 57 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.677 57 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.677 57 G C -0.413 174.534 174.900 0.078 0.000 1.429 57 G CA -0.154 45.057 45.100 0.184 0.000 0.868 57 G HN 0.608 nan 8.290 nan 0.000 0.553 58 Q N -0.580 119.266 119.800 0.078 0.000 2.211 58 Q HA 0.270 4.610 4.340 -0.000 0.000 0.242 58 Q C 0.892 176.916 176.000 0.041 0.000 0.825 58 Q CA 0.723 56.552 55.803 0.044 0.000 0.951 58 Q CB 0.986 29.743 28.738 0.032 0.000 1.130 58 Q HN 0.610 nan 8.270 nan 0.000 0.496 59 K N 1.490 121.921 120.400 0.052 0.000 2.394 59 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 59 K C -2.757 173.870 176.600 0.044 0.000 0.967 59 K CA -2.299 54.011 56.287 0.038 0.000 0.855 59 K CB 1.284 33.799 32.500 0.026 0.000 1.101 59 K HN -0.192 nan 8.250 nan 0.000 0.433 60 P HA 0.021 nan 4.420 nan 0.000 0.269 60 P C -0.890 176.432 177.300 0.038 0.000 1.215 60 P CA -0.482 62.644 63.100 0.043 0.000 0.780 60 P CB 0.445 32.166 31.700 0.034 0.000 0.898 61 c N -0.832 117.796 118.600 0.047 0.000 3.306 61 c HA 0.842 5.412 4.570 -0.000 0.000 0.335 61 c C 1.009 175.153 174.090 0.089 0.000 1.382 61 c CA 0.056 56.414 56.329 0.048 0.000 1.254 61 c CB 0.813 43.330 42.510 0.011 0.000 1.555 61 c HN 0.927 nan 8.230 nan 0.000 0.463 62 G N 1.209 110.084 108.800 0.127 0.000 2.629 62 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.335 62 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.335 62 G C 0.210 175.161 174.900 0.085 0.000 1.347 62 G CA 0.616 45.812 45.100 0.160 0.000 0.979 62 G HN 2.391 nan 8.290 nan 0.000 0.534 63 S N 0.746 116.486 115.700 0.067 0.000 2.434 63 S HA 0.529 4.999 4.470 -0.000 0.000 0.318 63 S C 1.151 175.782 174.600 0.050 0.000 1.062 63 S CA 0.885 59.107 58.200 0.037 0.000 1.116 63 S CB -0.101 63.102 63.200 0.005 0.000 0.977 63 S HN 2.600 nan 8.310 nan 0.000 0.480 64 G N 3.584 112.414 108.800 0.050 0.000 2.179 64 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.257 64 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.257 64 G C 0.456 175.401 174.900 0.074 0.000 1.010 64 G CA 0.091 45.222 45.100 0.052 0.000 0.736 64 G HN 1.137 nan 8.290 nan 0.000 0.513 65 G N -1.358 107.498 108.800 0.092 0.000 2.552 65 G HA2 0.770 4.730 3.960 -0.000 0.000 0.324 65 G HA3 0.770 4.730 3.960 -0.000 0.000 0.324 65 G C -0.282 174.683 174.900 0.108 0.000 1.217 65 G CA -0.939 44.229 45.100 0.114 0.000 0.989 65 G HN 0.411 nan 8.290 nan 0.000 0.490 66 R N -1.323 119.260 120.500 0.139 0.000 2.698 66 R HA 0.303 4.643 4.340 -0.000 0.000 0.275 66 R C -1.202 175.158 176.300 0.100 0.000 1.001 66 R CA -0.642 55.550 56.100 0.153 0.000 0.896 66 R CB 2.093 32.541 30.300 0.247 0.000 1.218 66 R HN 0.544 nan 8.270 nan 0.000 0.462 67 c N 2.192 120.825 118.600 0.055 0.000 2.648 67 c HA 0.132 4.702 4.570 -0.000 0.000 0.406 67 c C 1.631 175.701 174.090 -0.034 0.000 1.406 67 c CA 0.151 56.463 56.329 -0.028 0.000 1.610 67 c CB -0.512 41.989 42.510 -0.014 0.000 2.451 67 c HN 0.890 nan 8.230 nan 0.000 0.608 68 A N 2.710 125.362 122.820 -0.281 0.000 2.085 68 A HA 0.683 5.003 4.320 -0.000 0.000 0.208 68 A C 0.881 178.299 177.584 -0.277 0.000 1.191 68 A CA 0.903 52.599 52.037 -0.568 0.000 0.799 68 A CB 0.105 18.259 19.000 -1.411 0.000 0.877 68 A HN 1.120 nan 8.150 nan 0.000 0.473 69 A N -1.671 121.024 122.820 -0.209 0.000 2.581 69 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 69 A C -0.143 177.375 177.584 -0.109 0.000 1.119 69 A CA -0.142 51.814 52.037 -0.135 0.000 0.670 69 A CB -0.232 18.671 19.000 -0.162 0.000 1.280 69 A HN 1.465 nan 8.150 nan 0.000 0.425 70 A N -0.093 122.678 122.820 -0.081 0.000 2.540 70 A HA 0.473 4.793 4.320 -0.000 0.000 0.264 70 A C 1.580 179.115 177.584 -0.083 0.000 1.080 70 A CA 1.276 53.273 52.037 -0.067 0.000 0.776 70 A CB -1.429 17.540 19.000 -0.052 0.000 1.011 70 A HN 2.818 nan 8.150 nan 0.000 0.514 71 G N 1.787 110.537 108.800 -0.083 0.000 2.160 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 71 G C -0.053 174.767 174.900 -0.134 0.000 1.008 71 G CA 0.571 45.615 45.100 -0.092 0.000 0.724 71 G HN 0.948 nan 8.290 nan 0.000 0.514 72 I N -0.311 120.160 120.570 -0.165 0.000 2.498 72 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 72 I C 0.105 176.058 176.117 -0.274 0.000 1.032 72 I CA -1.018 60.146 61.300 -0.226 0.000 1.073 72 I CB 2.131 40.001 38.000 -0.217 0.000 1.251 72 I HN 0.173 nan 8.210 nan 0.000 0.426 73 c N 6.683 125.054 118.600 -0.382 0.000 2.322 73 c HA 0.766 5.336 4.570 -0.000 0.000 0.324 73 c C -0.129 173.810 174.090 -0.250 0.000 1.284 73 c CA -0.234 55.887 56.329 -0.346 0.000 1.606 73 c CB -0.553 41.662 42.510 -0.491 0.000 2.251 73 c HN 0.912 nan 8.230 nan 0.000 0.502 74 c N 4.579 123.085 118.600 -0.156 0.000 2.563 74 c HA 0.866 5.436 4.570 -0.000 0.000 0.314 74 c C 0.346 174.496 174.090 0.100 0.000 1.199 74 c CA -0.414 55.877 56.329 -0.062 0.000 1.564 74 c CB 1.276 43.652 42.510 -0.223 0.000 2.173 74 c HN 1.031 nan 8.230 nan 0.000 0.485 75 S N 1.625 117.397 115.700 0.121 0.000 2.766 75 S HA 0.616 5.086 4.470 -0.000 0.000 0.307 75 S C -2.532 172.149 174.600 0.136 0.000 1.121 75 S CA -1.071 57.210 58.200 0.134 0.000 0.980 75 S CB 1.154 64.413 63.200 0.098 0.000 1.159 75 S HN 0.440 nan 8.310 nan 0.000 0.546 76 P HA 0.115 nan 4.420 nan 0.000 0.234 76 P C -0.190 177.154 177.300 0.074 0.000 1.167 76 P CA 0.873 64.031 63.100 0.095 0.000 0.763 76 P CB -0.045 31.691 31.700 0.059 0.000 0.835 77 D N -1.733 118.706 120.400 0.064 0.000 2.407 77 D HA 0.291 4.930 4.640 -0.000 0.000 0.208 77 D C 1.214 177.543 176.300 0.048 0.000 1.083 77 D CA 0.511 54.540 54.000 0.048 0.000 0.844 77 D CB 0.669 41.489 40.800 0.034 0.000 0.967 77 D HN 0.102 nan 8.370 nan 0.000 0.506 78 G N -0.978 107.858 108.800 0.060 0.000 2.322 78 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 78 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 78 G C -1.628 173.309 174.900 0.063 0.000 1.369 78 G CA -0.625 44.507 45.100 0.053 0.000 0.821 78 G HN 0.120 nan 8.290 nan 0.000 0.536 79 c N 0.631 119.264 118.600 0.054 0.000 2.898 79 c HA 0.998 5.568 4.570 -0.000 0.000 0.304 79 c C -0.691 173.460 174.090 0.102 0.000 1.237 79 c CA -0.773 55.575 56.329 0.032 0.000 1.529 79 c CB 1.460 43.925 42.510 -0.074 0.000 2.021 79 c HN 1.142 nan 8.230 nan 0.000 0.474 80 H N -0.921 118.116 119.070 -0.056 0.000 3.012 80 H HA 0.474 5.030 4.556 -0.000 0.000 0.367 80 H C -1.313 173.984 175.328 -0.051 0.000 1.211 80 H CA -0.569 55.451 56.048 -0.046 0.000 1.139 80 H CB 0.691 30.435 29.762 -0.031 0.000 1.838 80 H HN 0.688 nan 8.280 nan 0.000 0.550 81 E N 1.207 121.382 120.200 -0.042 0.000 2.384 81 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 81 E C -0.725 175.809 176.600 -0.110 0.000 1.012 81 E CA 0.367 56.709 56.400 -0.095 0.000 0.901 81 E CB 0.644 30.325 29.700 -0.032 0.000 0.967 81 E HN 0.416 nan 8.360 nan 0.000 0.435 82 D N 3.558 123.865 120.400 -0.154 0.000 2.616 82 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 82 D C -2.276 173.982 176.300 -0.069 0.000 1.354 82 D CA -2.311 51.623 54.000 -0.109 0.000 0.970 82 D CB 1.795 42.465 40.800 -0.218 0.000 1.369 82 D HN -0.006 nan 8.370 nan 0.000 0.585 83 P HA -0.092 nan 4.420 nan 0.000 0.217 83 P C 1.055 178.339 177.300 -0.026 0.000 1.148 83 P CA 1.306 64.391 63.100 -0.025 0.000 0.828 83 P CB 0.281 31.974 31.700 -0.010 0.000 0.783 84 A N -1.683 121.124 122.820 -0.022 0.000 2.178 84 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 84 A C 1.864 179.431 177.584 -0.028 0.000 1.157 84 A CA 1.341 53.368 52.037 -0.017 0.000 0.689 84 A CB -1.497 17.499 19.000 -0.006 0.000 0.787 84 A HN 0.268 nan 8.150 nan 0.000 0.465 85 c N 0.192 118.762 118.600 -0.049 0.000 3.038 85 c HA 0.190 4.760 4.570 -0.000 0.000 0.279 85 c C 0.215 174.274 174.090 -0.050 0.000 1.276 85 c CA -1.169 55.126 56.329 -0.056 0.000 1.697 85 c CB -1.081 41.372 42.510 -0.095 0.000 2.032 85 c HN 0.444 nan 8.230 nan 0.000 0.636 86 D N 3.123 123.498 120.400 -0.042 0.000 2.423 86 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 86 D C -1.509 174.776 176.300 -0.026 0.000 1.142 86 D CA -0.078 53.900 54.000 -0.035 0.000 0.884 86 D CB 0.648 41.431 40.800 -0.028 0.000 1.199 86 D HN 0.308 nan 8.370 nan 0.000 0.438 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.090 63.100 -0.016 0.000 0.000 87 P CB 0.000 31.690 31.700 -0.017 0.000 0.000