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 2hnw_1_C DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccSP DGcHEDPAcD 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 0.000 176.089 176.094 -0.008 0.000 1.182 7 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 7 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 8 R N -0.132 120.363 120.500 -0.009 0.000 2.893 8 R HA 0.847 5.187 4.340 -0.000 0.000 0.223 8 R C -0.054 176.233 176.300 -0.021 0.000 1.433 8 R CA -0.590 55.504 56.100 -0.011 0.000 1.063 8 R CB -0.398 29.899 30.300 -0.005 0.000 1.758 8 R HN 0.584 nan 8.270 nan 0.000 0.524 9 T N -0.093 114.449 114.554 -0.022 0.000 2.882 9 T HA 0.264 4.614 4.350 -0.000 0.000 0.287 9 T C -0.171 174.504 174.700 -0.041 0.000 1.014 9 T CA -0.428 61.653 62.100 -0.032 0.000 1.049 9 T CB 0.460 69.313 68.868 -0.025 0.000 1.001 9 T HN 0.477 nan 8.240 nan 0.000 0.525 10 c N 3.419 121.979 118.600 -0.067 0.000 2.629 10 c HA 0.265 4.835 4.570 -0.000 0.000 0.410 10 c C 1.024 175.083 174.090 -0.052 0.000 1.339 10 c CA -0.969 55.308 56.329 -0.086 0.000 1.810 10 c CB -1.429 40.980 42.510 -0.169 0.000 2.549 10 c HN 0.676 nan 8.230 nan 0.000 0.589 11 L N 6.901 128.105 121.223 -0.031 0.000 2.543 11 L HA 0.155 4.495 4.340 -0.000 0.000 0.285 11 L C -1.587 175.281 176.870 -0.003 0.000 1.236 11 L CA -0.614 54.221 54.840 -0.008 0.000 0.871 11 L CB 0.026 42.090 42.059 0.009 0.000 1.121 11 L HN 0.458 nan 8.230 nan 0.000 0.501 12 P HA 0.287 nan 4.420 nan 0.000 0.286 12 P C -1.038 176.273 177.300 0.017 0.000 1.261 12 P CA -0.507 62.601 63.100 0.014 0.000 0.821 12 P CB 1.676 33.381 31.700 0.009 0.000 1.013 13 c N -1.353 117.263 118.600 0.026 0.000 3.316 13 c HA 0.930 5.500 4.570 -0.000 0.000 0.360 13 c C 0.739 174.818 174.090 -0.018 0.000 1.560 13 c CA 0.167 56.500 56.329 0.007 0.000 1.229 13 c CB 0.796 43.323 42.510 0.028 0.000 1.823 13 c HN 0.932 nan 8.230 nan 0.000 0.440 14 G N 0.543 109.288 108.800 -0.092 0.000 2.692 14 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.248 14 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.248 14 G C -2.811 172.008 174.900 -0.136 0.000 1.340 14 G CA -0.305 44.671 45.100 -0.207 0.000 0.896 14 G HN 0.924 nan 8.290 nan 0.000 0.570 15 P HA 0.330 nan 4.420 nan 0.000 0.250 15 P C 0.803 178.091 177.300 -0.021 0.000 1.161 15 P CA 2.122 65.181 63.100 -0.067 0.000 0.863 15 P CB -0.124 31.557 31.700 -0.032 0.000 0.827 16 G N 3.792 112.578 108.800 -0.022 0.000 2.323 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.292 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.292 16 G C 1.046 175.946 174.900 0.000 0.000 1.040 16 G CA 0.406 45.502 45.100 -0.007 0.000 0.942 16 G HN 0.927 nan 8.290 nan 0.000 0.506 17 G N -0.524 108.273 108.800 -0.005 0.000 2.249 17 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.273 17 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.273 17 G C 1.193 176.107 174.900 0.023 0.000 0.995 17 G CA 1.519 46.623 45.100 0.006 0.000 0.671 17 G HN 0.889 nan 8.290 nan 0.000 0.539 18 K N 0.541 120.959 120.400 0.030 0.000 2.633 18 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 18 K C 1.481 178.125 176.600 0.073 0.000 1.033 18 K CA 0.596 56.911 56.287 0.047 0.000 0.980 18 K CB -0.160 32.369 32.500 0.048 0.000 0.800 18 K HN 0.509 nan 8.250 nan 0.000 0.493 19 G N -0.082 108.767 108.800 0.081 0.000 2.714 19 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 19 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 19 G C -0.962 174.009 174.900 0.118 0.000 1.308 19 G CA -0.688 44.489 45.100 0.129 0.000 0.964 19 G HN -0.038 nan 8.290 nan 0.000 0.484 20 R N -1.465 119.142 120.500 0.179 0.000 2.808 20 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 20 R C -1.236 175.163 176.300 0.164 0.000 0.995 20 R CA -0.521 55.642 56.100 0.104 0.000 0.917 20 R CB 1.405 31.707 30.300 0.002 0.000 1.217 20 R HN 0.579 nan 8.270 nan 0.000 0.471 21 c N 1.513 120.136 118.600 0.038 0.000 2.514 21 c HA 0.392 4.962 4.570 -0.000 0.000 0.392 21 c C 0.613 174.676 174.090 -0.045 0.000 1.294 21 c CA -0.303 56.074 56.329 0.080 0.000 1.957 21 c CB -1.145 41.386 42.510 0.037 0.000 2.541 21 c HN 0.629 nan 8.230 nan 0.000 0.569 22 F N 1.956 121.924 119.950 0.029 0.000 2.855 22 F HA 0.512 5.038 4.527 -0.000 0.000 0.317 22 F C 1.149 176.961 175.800 0.020 0.000 1.169 22 F CA 0.227 58.240 58.000 0.021 0.000 1.299 22 F CB 0.008 39.019 39.000 0.018 0.000 0.962 22 F HN 0.935 nan 8.300 nan 0.000 0.506 23 G N 0.543 109.423 108.800 0.133 0.000 2.350 23 G HA2 0.110 4.070 3.960 -0.000 0.000 0.305 23 G HA3 0.110 4.070 3.960 -0.000 0.000 0.305 23 G C -2.688 172.249 174.900 0.061 0.000 1.479 23 G CA -0.901 44.250 45.100 0.085 0.000 0.949 23 G HN -0.238 nan 8.290 nan 0.000 0.651 24 P HA 0.074 nan 4.420 nan 0.000 0.251 24 P C 0.740 178.060 177.300 0.033 0.000 1.251 24 P CA 1.362 64.472 63.100 0.017 0.000 0.763 24 P CB 0.117 31.806 31.700 -0.019 0.000 1.067 25 S N -2.507 113.225 115.700 0.054 0.000 2.822 25 S HA 0.269 4.739 4.470 -0.000 0.000 0.251 25 S C 0.035 174.687 174.600 0.086 0.000 0.946 25 S CA -0.429 57.806 58.200 0.060 0.000 1.377 25 S CB -0.442 62.785 63.200 0.044 0.000 1.230 25 S HN -0.004 nan 8.310 nan 0.000 0.671 26 I N 1.937 122.573 120.570 0.111 0.000 2.447 26 I HA 0.491 4.660 4.170 -0.000 0.000 0.287 26 I C -0.891 175.349 176.117 0.206 0.000 1.023 26 I CA -0.783 60.602 61.300 0.141 0.000 1.083 26 I CB 1.852 39.929 38.000 0.129 0.000 1.245 26 I HN 0.333 nan 8.210 nan 0.000 0.434 27 c N 6.969 125.706 118.600 0.230 0.000 2.408 27 c HA 0.836 5.406 4.570 -0.000 0.000 0.321 27 c C -0.241 174.031 174.090 0.304 0.000 1.245 27 c CA -0.201 56.300 56.329 0.286 0.000 1.523 27 c CB -0.192 42.457 42.510 0.231 0.000 2.178 27 c HN 0.950 nan 8.230 nan 0.000 0.488 28 c N 3.471 122.241 118.600 0.284 0.000 3.080 28 c HA 1.012 5.582 4.570 -0.000 0.000 0.307 28 c C 0.380 174.582 174.090 0.187 0.000 1.311 28 c CA -0.311 56.082 56.329 0.107 0.000 1.533 28 c CB 1.436 43.764 42.510 -0.302 0.000 1.970 28 c HN 1.227 nan 8.230 nan 0.000 0.467 29 G N -0.134 108.723 108.800 0.095 0.000 2.660 29 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 29 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 29 G C -0.532 174.391 174.900 0.038 0.000 1.369 29 G CA -0.214 44.950 45.100 0.106 0.000 0.912 29 G HN 0.712 nan 8.290 nan 0.000 0.479 30 D N 0.167 120.595 120.400 0.046 0.000 2.324 30 D HA 0.036 4.676 4.640 -0.000 0.000 0.235 30 D C 0.989 177.294 176.300 0.008 0.000 1.095 30 D CA 0.574 54.584 54.000 0.017 0.000 0.871 30 D CB 0.739 41.556 40.800 0.029 0.000 0.906 30 D HN 0.635 nan 8.370 nan 0.000 0.522 31 E N -0.470 119.740 120.200 0.017 0.000 2.614 31 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 31 E C 0.983 177.597 176.600 0.025 0.000 0.930 31 E CA -0.087 56.322 56.400 0.015 0.000 1.346 31 E CB -0.567 29.147 29.700 0.024 0.000 1.252 31 E HN 0.186 nan 8.360 nan 0.000 0.647 32 L N 0.395 121.640 121.223 0.036 0.000 2.577 32 L HA 0.418 4.758 4.340 -0.000 0.000 0.225 32 L C 1.082 177.922 176.870 -0.050 0.000 1.053 32 L CA 0.797 55.683 54.840 0.076 0.000 0.866 32 L CB 0.418 42.599 42.059 0.203 0.000 1.132 32 L HN 0.391 nan 8.230 nan 0.000 0.486 33 G N -0.640 108.097 108.800 -0.105 0.000 2.512 33 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.210 33 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.210 33 G C -0.847 173.871 174.900 -0.304 0.000 1.295 33 G CA -0.372 44.592 45.100 -0.227 0.000 0.934 33 G HN 0.139 nan 8.290 nan 0.000 0.554 34 c N -0.526 117.821 118.600 -0.421 0.000 2.396 34 c HA 0.666 5.236 4.570 -0.000 0.000 0.321 34 c C -0.408 173.402 174.090 -0.467 0.000 1.233 34 c CA -0.533 55.585 56.329 -0.351 0.000 1.440 34 c CB 0.341 42.702 42.510 -0.248 0.000 2.110 34 c HN 0.520 nan 8.230 nan 0.000 0.473 35 F N 2.760 122.697 119.950 -0.021 0.000 2.303 35 F HA 0.324 4.851 4.527 -0.000 0.000 0.368 35 F C 0.431 176.232 175.800 0.002 0.000 1.105 35 F CA -0.450 57.548 58.000 -0.004 0.000 1.153 35 F CB 0.704 39.709 39.000 0.009 0.000 1.362 35 F HN 0.270 nan 8.300 nan 0.000 0.511 36 V N 3.270 123.238 119.914 0.089 0.000 2.222 36 V HA 0.416 4.536 4.120 -0.000 0.000 0.253 36 V C 0.905 177.043 176.094 0.072 0.000 1.210 36 V CA 0.117 62.455 62.300 0.064 0.000 1.079 36 V CB 0.062 31.893 31.823 0.014 0.000 1.265 36 V HN 1.057 nan 8.190 nan 0.000 0.494 37 G N 3.269 112.122 108.800 0.089 0.000 2.175 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 37 G C 0.391 175.336 174.900 0.074 0.000 0.982 37 G CA 0.241 45.382 45.100 0.068 0.000 0.641 37 G HN 0.917 nan 8.290 nan 0.000 0.527 38 T N -2.429 112.193 114.554 0.113 0.000 2.824 38 T HA 0.727 5.077 4.350 -0.000 0.000 0.277 38 T C 1.811 176.550 174.700 0.066 0.000 0.975 38 T CA 0.523 62.689 62.100 0.110 0.000 0.966 38 T CB 1.526 70.513 68.868 0.199 0.000 1.054 38 T HN 1.387 nan 8.240 nan 0.000 0.533 39 A N 0.040 122.880 122.820 0.033 0.000 2.076 39 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 39 A C 2.100 179.642 177.584 -0.069 0.000 1.160 39 A CA 1.589 53.620 52.037 -0.011 0.000 0.653 39 A CB -1.076 17.915 19.000 -0.014 0.000 0.801 39 A HN 0.908 nan 8.150 nan 0.000 0.455 40 E N -0.014 120.097 120.200 -0.148 0.000 2.204 40 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 40 E C 1.748 178.224 176.600 -0.207 0.000 0.989 40 E CA 1.006 57.190 56.400 -0.360 0.000 0.824 40 E CB -0.333 28.709 29.700 -1.097 0.000 0.756 40 E HN 0.560 nan 8.360 nan 0.000 0.477 41 A N 0.501 123.291 122.820 -0.050 0.000 2.310 41 A HA 0.095 4.415 4.320 -0.000 0.000 0.230 41 A C 1.669 179.261 177.584 0.013 0.000 1.294 41 A CA -0.054 52.001 52.037 0.028 0.000 0.898 41 A CB -0.755 18.303 19.000 0.097 0.000 0.917 41 A HN 0.284 nan 8.150 nan 0.000 0.491 42 L N -0.234 120.977 121.223 -0.019 0.000 1.956 42 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 42 L C 2.650 179.525 176.870 0.008 0.000 1.073 42 L CA 1.824 56.659 54.840 -0.007 0.000 0.762 42 L CB -0.264 41.781 42.059 -0.025 0.000 0.889 42 L HN 0.415 nan 8.230 nan 0.000 0.433 43 R N -0.129 120.371 120.500 0.002 0.000 2.122 43 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 43 R C 2.196 178.516 176.300 0.034 0.000 1.129 43 R CA 1.967 58.076 56.100 0.015 0.000 0.925 43 R CB -2.171 28.134 30.300 0.008 0.000 0.850 43 R HN 0.548 nan 8.270 nan 0.000 0.431 44 c N 1.597 120.219 118.600 0.036 0.000 2.406 44 c HA -0.179 4.391 4.570 -0.000 0.000 0.288 44 c C 2.552 176.668 174.090 0.044 0.000 1.193 44 c CA 1.011 57.367 56.329 0.045 0.000 1.872 44 c CB -1.376 41.169 42.510 0.059 0.000 2.143 44 c HN 0.523 nan 8.230 nan 0.000 0.507 45 Q N -0.038 119.789 119.800 0.046 0.000 2.297 45 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 45 Q C 2.210 178.257 176.000 0.079 0.000 0.981 45 Q CA 1.354 57.185 55.803 0.047 0.000 0.876 45 Q CB -0.255 28.515 28.738 0.053 0.000 0.921 45 Q HN 0.773 nan 8.270 nan 0.000 0.446 46 E N 1.298 121.565 120.200 0.112 0.000 2.208 46 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 46 E C 0.851 177.573 176.600 0.204 0.000 0.988 46 E CA 0.447 56.971 56.400 0.208 0.000 0.828 46 E CB 0.198 29.980 29.700 0.137 0.000 0.763 46 E HN 0.352 nan 8.360 nan 0.000 0.478 47 E N 0.372 120.617 120.200 0.075 0.000 2.482 47 E HA -0.079 4.271 4.350 -0.000 0.000 0.200 47 E C 0.378 176.937 176.600 -0.068 0.000 1.147 47 E CA -0.024 56.395 56.400 0.030 0.000 0.912 47 E CB -0.309 29.395 29.700 0.007 0.000 0.938 47 E HN 0.311 nan 8.360 nan 0.000 0.519 48 N N 0.068 118.637 118.700 -0.217 0.000 2.362 48 N HA -0.006 4.734 4.740 -0.000 0.000 0.204 48 N C -1.043 173.898 175.510 -0.948 0.000 1.166 48 N CA 0.020 52.739 53.050 -0.552 0.000 0.831 48 N CB 0.334 38.426 38.487 -0.658 0.000 1.008 48 N HN 0.106 nan 8.380 nan 0.000 0.472 49 Y N 0.471 120.771 120.300 -0.000 0.000 2.475 49 Y HA 0.288 4.838 4.550 0.000 0.000 0.343 49 Y C 0.186 176.084 175.900 -0.004 0.000 1.068 49 Y CA -0.691 57.408 58.100 -0.002 0.000 1.307 49 Y CB 0.982 39.441 38.460 -0.002 0.000 1.097 49 Y HN -0.153 nan 8.280 nan 0.000 0.530 50 L N 2.281 123.544 121.223 0.066 0.000 3.978 50 L HA -0.065 4.275 4.340 -0.000 0.000 0.395 50 L C -2.897 173.976 176.870 0.005 0.000 0.997 50 L CA 0.091 54.954 54.840 0.038 0.000 1.343 50 L CB -0.935 41.153 42.059 0.049 0.000 1.937 50 L HN 0.378 nan 8.230 nan 0.000 0.518 51 P HA 0.226 nan 4.420 nan 0.000 0.252 51 P C -0.366 176.921 177.300 -0.022 0.000 1.694 51 P CA 0.742 63.823 63.100 -0.033 0.000 1.163 51 P CB -0.065 31.596 31.700 -0.065 0.000 1.934 52 S N 1.967 117.658 115.700 -0.015 0.000 2.548 52 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 52 S C -2.994 171.597 174.600 -0.016 0.000 1.129 52 S CA -2.093 56.100 58.200 -0.012 0.000 0.931 52 S CB 0.974 64.170 63.200 -0.007 0.000 1.068 52 S HN 0.032 nan 8.310 nan 0.000 0.480 53 P HA -0.068 nan 4.420 nan 0.000 0.262 53 P C 0.300 177.579 177.300 -0.035 0.000 1.126 53 P CA 0.180 63.264 63.100 -0.026 0.000 0.755 53 P CB -0.655 31.035 31.700 -0.017 0.000 0.716 54 c N 2.083 120.649 118.600 -0.057 0.000 2.365 54 c HA 0.443 5.013 4.570 -0.000 0.000 0.349 54 c C 0.612 174.659 174.090 -0.072 0.000 1.191 54 c CA -1.157 55.136 56.329 -0.060 0.000 2.114 54 c CB 0.135 42.601 42.510 -0.073 0.000 2.367 54 c HN 0.551 nan 8.230 nan 0.000 0.530 55 Q N 1.203 120.970 119.800 -0.055 0.000 2.286 55 Q HA 0.235 4.575 4.340 -0.000 0.000 0.290 55 Q C 1.064 177.017 176.000 -0.078 0.000 1.049 55 Q CA 0.878 56.650 55.803 -0.052 0.000 0.923 55 Q CB 0.720 29.437 28.738 -0.036 0.000 1.183 55 Q HN 1.071 nan 8.270 nan 0.000 0.383 56 S N 0.424 116.080 115.700 -0.075 0.000 2.692 56 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 56 S C 1.317 175.890 174.600 -0.045 0.000 1.080 56 S CA 0.310 58.452 58.200 -0.098 0.000 1.058 56 S CB 0.556 63.652 63.200 -0.173 0.000 0.982 56 S HN 0.989 nan 8.310 nan 0.000 0.534 57 G N 1.663 110.448 108.800 -0.024 0.000 2.212 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.266 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.266 57 G C -0.015 174.893 174.900 0.014 0.000 0.978 57 G CA 0.542 45.640 45.100 -0.003 0.000 0.632 57 G HN 0.623 nan 8.290 nan 0.000 0.537 58 Q N 0.882 120.695 119.800 0.022 0.000 2.373 58 Q HA 0.382 4.722 4.340 -0.000 0.000 0.255 58 Q C 0.698 176.728 176.000 0.051 0.000 0.980 58 Q CA -0.035 55.804 55.803 0.060 0.000 0.882 58 Q CB 0.801 29.615 28.738 0.128 0.000 1.249 58 Q HN 0.314 nan 8.270 nan 0.000 0.438 59 K N 2.568 122.998 120.400 0.049 0.000 2.276 59 K HA 0.283 4.603 4.320 -0.000 0.000 0.259 59 K C -2.071 174.556 176.600 0.044 0.000 1.001 59 K CA -1.443 54.867 56.287 0.037 0.000 0.927 59 K CB -0.365 32.152 32.500 0.028 0.000 0.969 59 K HN 0.457 nan 8.250 nan 0.000 0.490 60 P HA 0.301 nan 4.420 nan 0.000 0.284 60 P C -0.556 176.768 177.300 0.041 0.000 1.258 60 P CA -0.537 62.589 63.100 0.042 0.000 0.824 60 P CB 0.925 32.646 31.700 0.035 0.000 1.038 61 c N -1.734 116.897 118.600 0.052 0.000 3.288 61 c HA 0.871 5.441 4.570 -0.000 0.000 0.318 61 c C 1.063 175.214 174.090 0.103 0.000 1.356 61 c CA 0.255 56.618 56.329 0.058 0.000 1.359 61 c CB 0.870 43.392 42.510 0.021 0.000 1.688 61 c HN 0.910 nan 8.230 nan 0.000 0.467 62 G N 1.704 110.594 108.800 0.150 0.000 2.652 62 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.318 62 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.318 62 G C -0.071 174.879 174.900 0.084 0.000 1.295 62 G CA 0.445 45.644 45.100 0.165 0.000 0.999 62 G HN 1.948 nan 8.290 nan 0.000 0.548 63 S N 0.893 116.635 115.700 0.071 0.000 2.577 63 S HA 0.567 5.037 4.470 -0.000 0.000 0.294 63 S C 0.886 175.517 174.600 0.052 0.000 1.161 63 S CA 0.895 59.120 58.200 0.042 0.000 1.143 63 S CB 0.813 64.022 63.200 0.015 0.000 0.991 63 S HN 2.498 nan 8.310 nan 0.000 0.475 64 G N 2.376 111.207 108.800 0.051 0.000 2.147 64 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.244 64 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.244 64 G C 0.273 175.217 174.900 0.073 0.000 1.005 64 G CA -0.174 44.957 45.100 0.051 0.000 0.713 64 G HN 1.018 nan 8.290 nan 0.000 0.515 65 G N -0.906 107.949 108.800 0.091 0.000 2.454 65 G HA2 0.773 4.733 3.960 -0.000 0.000 0.329 65 G HA3 0.773 4.733 3.960 -0.000 0.000 0.329 65 G C -0.297 174.666 174.900 0.105 0.000 1.177 65 G CA -0.896 44.273 45.100 0.115 0.000 0.951 65 G HN 0.408 nan 8.290 nan 0.000 0.485 66 R N -0.229 120.358 120.500 0.146 0.000 2.807 66 R HA 0.392 4.732 4.340 -0.000 0.000 0.276 66 R C -1.017 175.376 176.300 0.156 0.000 0.979 66 R CA -0.691 55.504 56.100 0.157 0.000 0.928 66 R CB 0.995 31.412 30.300 0.194 0.000 1.191 66 R HN 0.487 nan 8.270 nan 0.000 0.471 67 c N 1.534 120.196 118.600 0.103 0.000 2.633 67 c HA 0.241 4.811 4.570 -0.000 0.000 0.415 67 c C 1.699 175.831 174.090 0.070 0.000 1.393 67 c CA 0.293 56.638 56.329 0.026 0.000 1.700 67 c CB -0.408 42.114 42.510 0.019 0.000 2.541 67 c HN 0.894 nan 8.230 nan 0.000 0.603 68 A N 2.392 125.079 122.820 -0.223 0.000 2.229 68 A HA 0.710 5.030 4.320 -0.000 0.000 0.211 68 A C 0.730 178.136 177.584 -0.296 0.000 1.193 68 A CA 0.833 52.498 52.037 -0.621 0.000 0.879 68 A CB 0.099 18.196 19.000 -1.504 0.000 0.911 68 A HN 1.390 nan 8.150 nan 0.000 0.492 69 A N -1.955 120.752 122.820 -0.188 0.000 2.522 69 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 69 A C -0.144 177.383 177.584 -0.096 0.000 1.039 69 A CA -0.221 51.746 52.037 -0.116 0.000 0.643 69 A CB -0.632 18.281 19.000 -0.145 0.000 1.310 69 A HN 1.662 nan 8.150 nan 0.000 0.436 70 A N -0.148 122.631 122.820 -0.068 0.000 2.573 70 A HA 0.479 4.799 4.320 -0.000 0.000 0.250 70 A C 1.929 179.468 177.584 -0.075 0.000 1.049 70 A CA 1.591 53.594 52.037 -0.057 0.000 0.767 70 A CB -1.098 17.876 19.000 -0.044 0.000 0.965 70 A HN 2.900 nan 8.150 nan 0.000 0.514 71 G N 1.770 110.528 108.800 -0.069 0.000 2.322 71 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 71 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 71 G C 0.243 175.074 174.900 -0.114 0.000 0.992 71 G CA 0.886 45.940 45.100 -0.076 0.000 0.624 71 G HN 0.926 nan 8.290 nan 0.000 0.543 72 I N 0.365 120.847 120.570 -0.147 0.000 2.437 72 I HA 0.560 4.730 4.170 -0.000 0.000 0.298 72 I C 0.341 176.299 176.117 -0.265 0.000 0.984 72 I CA -0.926 60.248 61.300 -0.210 0.000 1.214 72 I CB 1.967 39.837 38.000 -0.216 0.000 1.365 72 I HN 0.204 nan 8.210 nan 0.000 0.469 73 c N 6.475 124.848 118.600 -0.379 0.000 2.364 73 c HA 0.745 5.315 4.570 -0.000 0.000 0.324 73 c C -0.217 173.650 174.090 -0.372 0.000 1.234 73 c CA -0.391 55.701 56.329 -0.395 0.000 1.417 73 c CB -0.654 41.536 42.510 -0.533 0.000 2.101 73 c HN 0.925 nan 8.230 nan 0.000 0.466 74 c N 3.782 122.250 118.600 -0.219 0.000 2.719 74 c HA 0.986 5.556 4.570 -0.000 0.000 0.327 74 c C 0.435 174.577 174.090 0.087 0.000 1.238 74 c CA -0.207 56.065 56.329 -0.095 0.000 1.727 74 c CB 1.614 43.999 42.510 -0.208 0.000 2.256 74 c HN 1.059 nan 8.230 nan 0.000 0.489 75 S N 0.588 116.361 115.700 0.121 0.000 2.806 75 S HA 0.633 5.103 4.470 -0.000 0.000 0.306 75 S C -2.633 172.044 174.600 0.129 0.000 1.167 75 S CA -0.743 57.541 58.200 0.140 0.000 0.847 75 S CB 1.310 64.579 63.200 0.116 0.000 1.216 75 S HN 0.513 nan 8.310 nan 0.000 0.532 76 P HA 0.196 nan 4.420 nan 0.000 0.245 76 P C -0.425 176.913 177.300 0.063 0.000 1.212 76 P CA 0.723 63.874 63.100 0.085 0.000 0.774 76 P CB -0.446 31.288 31.700 0.057 0.000 0.999 77 D N -0.513 119.923 120.400 0.059 0.000 2.363 77 D HA 0.371 5.011 4.640 -0.000 0.000 0.214 77 D C 1.101 177.429 176.300 0.046 0.000 1.093 77 D CA 0.251 54.277 54.000 0.044 0.000 0.837 77 D CB 0.388 41.209 40.800 0.034 0.000 0.948 77 D HN 0.142 nan 8.370 nan 0.000 0.507 78 G N -0.967 107.867 108.800 0.057 0.000 2.359 78 G HA2 0.144 4.104 3.960 -0.000 0.000 0.303 78 G HA3 0.144 4.104 3.960 -0.000 0.000 0.303 78 G C -1.208 173.729 174.900 0.061 0.000 1.293 78 G CA -0.845 44.284 45.100 0.049 0.000 0.964 78 G HN 0.210 nan 8.290 nan 0.000 0.531 79 c N 0.479 119.108 118.600 0.049 0.000 2.971 79 c HA 1.050 5.620 4.570 -0.000 0.000 0.310 79 c C -0.452 173.701 174.090 0.104 0.000 1.285 79 c CA -0.580 55.761 56.329 0.020 0.000 1.593 79 c CB 1.553 44.002 42.510 -0.102 0.000 2.076 79 c HN 1.229 nan 8.230 nan 0.000 0.472 80 H N -1.213 117.826 119.070 -0.052 0.000 3.016 80 H HA 0.503 5.059 4.556 0.000 0.000 0.362 80 H C -1.315 173.985 175.328 -0.047 0.000 1.233 80 H CA -0.559 55.464 56.048 -0.042 0.000 1.124 80 H CB 0.546 30.291 29.762 -0.028 0.000 1.850 80 H HN 0.509 nan 8.280 nan 0.000 0.549 81 E N 0.939 121.156 120.200 0.028 0.000 2.404 81 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 81 E C -0.549 176.035 176.600 -0.027 0.000 1.074 81 E CA 0.410 56.790 56.400 -0.033 0.000 0.917 81 E CB 0.611 30.311 29.700 -0.000 0.000 0.965 81 E HN 0.571 nan 8.360 nan 0.000 0.433 82 D N 1.946 122.307 120.400 -0.065 0.000 2.312 82 D HA 0.085 4.725 4.640 -0.000 0.000 0.229 82 D C -2.123 174.155 176.300 -0.037 0.000 1.337 82 D CA -1.196 52.781 54.000 -0.040 0.000 0.964 82 D CB 1.224 41.963 40.800 -0.102 0.000 1.456 82 D HN 0.044 nan 8.370 nan 0.000 0.547 83 P HA -0.121 nan 4.420 nan 0.000 0.223 83 P C 1.057 178.349 177.300 -0.015 0.000 1.144 83 P CA 0.466 63.556 63.100 -0.016 0.000 0.783 83 P CB 0.273 31.969 31.700 -0.007 0.000 0.771 84 A N -0.895 121.918 122.820 -0.011 0.000 2.216 84 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 84 A C 1.357 178.933 177.584 -0.014 0.000 1.160 84 A CA 0.603 52.636 52.037 -0.007 0.000 0.725 84 A CB -1.067 17.934 19.000 0.002 0.000 0.784 84 A HN 0.293 nan 8.150 nan 0.000 0.472 85 c N 1.903 120.486 118.600 -0.028 0.000 2.503 85 c HA 0.497 5.067 4.570 -0.000 0.000 0.356 85 c C -0.604 173.468 174.090 -0.030 0.000 1.168 85 c CA -1.269 55.041 56.329 -0.032 0.000 1.655 85 c CB -1.661 40.815 42.510 -0.058 0.000 1.660 85 c HN 0.458 nan 8.230 nan 0.000 0.484 86 D N 0.000 120.389 120.400 -0.018 0.000 6.856 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 86 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 86 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683