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 2hnv_1_D DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GVKPcGSGGR 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 62.285 62.300 -0.025 0.000 1.235 7 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 8 R N -0.502 119.976 120.500 -0.037 0.000 2.680 8 R HA 0.730 5.070 4.340 0.000 0.000 0.269 8 R C -0.434 175.831 176.300 -0.057 0.000 1.026 8 R CA -0.037 56.040 56.100 -0.038 0.000 0.889 8 R CB 1.455 31.737 30.300 -0.029 0.000 1.241 8 R HN 1.301 nan 8.270 nan 0.000 0.463 9 T N -0.615 113.902 114.554 -0.062 0.000 2.855 9 T HA 0.217 4.567 4.350 0.000 0.000 0.314 9 T C 0.707 175.355 174.700 -0.086 0.000 1.077 9 T CA -0.472 61.574 62.100 -0.090 0.000 1.095 9 T CB 0.314 69.136 68.868 -0.077 0.000 0.987 9 T HN 0.588 nan 8.240 nan 0.000 0.546 10 c N 1.151 119.679 118.600 -0.120 0.000 2.411 10 c HA 0.497 5.067 4.570 0.000 0.000 0.358 10 c C 1.171 175.227 174.090 -0.058 0.000 1.349 10 c CA -1.144 55.131 56.329 -0.090 0.000 2.326 10 c CB -0.406 42.033 42.510 -0.118 0.000 2.166 10 c HN 0.856 nan 8.230 nan 0.000 0.609 11 L N 2.099 123.303 121.223 -0.032 0.000 2.506 11 L HA 0.167 4.507 4.340 0.000 0.000 0.281 11 L C -2.096 174.772 176.870 -0.004 0.000 1.228 11 L CA -0.734 54.099 54.840 -0.013 0.000 0.850 11 L CB -0.199 41.860 42.059 -0.000 0.000 1.110 11 L HN 0.389 nan 8.230 nan 0.000 0.496 12 P HA 0.229 nan 4.420 nan 0.000 0.274 12 P C -1.025 176.279 177.300 0.008 0.000 1.237 12 P CA -0.454 62.651 63.100 0.008 0.000 0.793 12 P CB 0.902 32.604 31.700 0.004 0.000 0.977 13 c N -1.337 117.270 118.600 0.011 0.000 3.249 13 c HA 0.923 5.493 4.570 0.000 0.000 0.350 13 c C 0.340 174.404 174.090 -0.044 0.000 1.431 13 c CA 0.037 56.357 56.329 -0.016 0.000 1.209 13 c CB 0.684 43.194 42.510 0.001 0.000 1.546 13 c HN 1.004 nan 8.230 nan 0.000 0.450 14 G N 0.511 109.227 108.800 -0.140 0.000 2.782 14 G HA2 0.141 4.101 3.960 0.000 0.000 0.228 14 G HA3 0.141 4.101 3.960 0.000 0.000 0.228 14 G C -3.135 171.662 174.900 -0.172 0.000 1.372 14 G CA -0.435 44.509 45.100 -0.261 0.000 0.862 14 G HN 0.901 nan 8.290 nan 0.000 0.547 15 P HA 0.362 nan 4.420 nan 0.000 0.264 15 P C 1.053 178.340 177.300 -0.021 0.000 1.193 15 P CA 1.916 64.977 63.100 -0.065 0.000 0.763 15 P CB 0.528 32.224 31.700 -0.006 0.000 0.810 16 G N 3.394 112.182 108.800 -0.020 0.000 2.244 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.274 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.274 16 G C 0.989 175.887 174.900 -0.004 0.000 1.002 16 G CA 0.757 45.853 45.100 -0.007 0.000 0.740 16 G HN 1.052 nan 8.290 nan 0.000 0.516 17 G N -1.065 107.726 108.800 -0.014 0.000 2.187 17 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 17 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 17 G C 0.875 175.784 174.900 0.015 0.000 1.000 17 G CA 1.415 46.512 45.100 -0.005 0.000 0.718 17 G HN 0.964 nan 8.290 nan 0.000 0.519 18 K N 0.270 120.685 120.400 0.025 0.000 2.555 18 K HA 0.331 4.651 4.320 0.000 0.000 0.193 18 K C 1.619 178.260 176.600 0.068 0.000 1.032 18 K CA 0.865 57.178 56.287 0.044 0.000 1.004 18 K CB -0.049 32.480 32.500 0.049 0.000 0.804 18 K HN 0.620 nan 8.250 nan 0.000 0.496 19 G N -0.677 108.166 108.800 0.071 0.000 2.568 19 G HA2 0.598 4.558 3.960 0.000 0.000 0.313 19 G HA3 0.598 4.558 3.960 0.000 0.000 0.313 19 G C -0.995 173.969 174.900 0.108 0.000 1.227 19 G CA -0.672 44.497 45.100 0.115 0.000 0.979 19 G HN -0.074 nan 8.290 nan 0.000 0.486 20 R N -1.114 119.489 120.500 0.172 0.000 2.744 20 R HA 0.403 4.743 4.340 0.000 0.000 0.279 20 R C -1.014 175.397 176.300 0.185 0.000 0.977 20 R CA -0.584 55.587 56.100 0.118 0.000 0.906 20 R CB 1.416 31.744 30.300 0.045 0.000 1.197 20 R HN 0.554 nan 8.270 nan 0.000 0.463 21 c N 2.210 120.852 118.600 0.070 0.000 2.632 21 c HA 0.253 4.823 4.570 0.000 0.000 0.415 21 c C 1.208 175.316 174.090 0.030 0.000 1.332 21 c CA -0.149 56.240 56.329 0.100 0.000 1.874 21 c CB -1.088 41.442 42.510 0.034 0.000 2.596 21 c HN 0.675 nan 8.230 nan 0.000 0.590 22 F N 1.442 121.406 119.950 0.023 0.000 2.682 22 F HA 0.425 4.952 4.527 0.000 0.000 0.308 22 F C 1.361 177.169 175.800 0.014 0.000 1.093 22 F CA 0.579 58.589 58.000 0.017 0.000 1.244 22 F CB 0.076 39.086 39.000 0.017 0.000 1.052 22 F HN 0.839 nan 8.300 nan 0.000 0.573 23 G N -1.012 107.880 108.800 0.153 0.000 2.328 23 G HA2 0.235 4.195 3.960 0.000 0.000 0.295 23 G HA3 0.235 4.195 3.960 0.000 0.000 0.295 23 G C -2.451 172.486 174.900 0.061 0.000 1.413 23 G CA -0.773 44.380 45.100 0.089 0.000 0.817 23 G HN -0.300 nan 8.290 nan 0.000 0.546 24 P HA -0.036 nan 4.420 nan 0.000 0.216 24 P C 1.268 178.591 177.300 0.038 0.000 1.157 24 P CA 1.854 64.964 63.100 0.017 0.000 0.880 24 P CB 0.226 31.924 31.700 -0.004 0.000 0.791 25 S N -1.166 114.565 115.700 0.050 0.000 2.624 25 S HA 0.331 4.801 4.470 0.000 0.000 0.246 25 S C 0.279 174.930 174.600 0.085 0.000 1.072 25 S CA -0.206 58.031 58.200 0.061 0.000 1.045 25 S CB -0.364 62.866 63.200 0.050 0.000 0.851 25 S HN 0.013 nan 8.310 nan 0.000 0.480 26 I N 0.892 121.525 120.570 0.106 0.000 2.569 26 I HA 0.449 4.619 4.170 0.000 0.000 0.290 26 I C -0.874 175.356 176.117 0.188 0.000 1.088 26 I CA -0.703 60.679 61.300 0.137 0.000 1.047 26 I CB 1.996 40.074 38.000 0.130 0.000 1.237 26 I HN 0.146 nan 8.210 nan 0.000 0.421 27 c N 6.540 125.268 118.600 0.215 0.000 2.446 27 c HA 0.790 5.360 4.570 0.000 0.000 0.329 27 c C -0.193 174.065 174.090 0.280 0.000 1.166 27 c CA -0.221 56.262 56.329 0.255 0.000 1.341 27 c CB -0.257 42.362 42.510 0.182 0.000 1.970 27 c HN 0.989 nan 8.230 nan 0.000 0.452 28 c N 2.982 121.728 118.600 0.243 0.000 2.871 28 c HA 1.072 5.642 4.570 0.000 0.000 0.351 28 c C 0.393 174.581 174.090 0.164 0.000 1.338 28 c CA 0.017 56.399 56.329 0.088 0.000 1.686 28 c CB 1.486 43.819 42.510 -0.297 0.000 2.135 28 c HN 1.317 nan 8.230 nan 0.000 0.476 29 G N 0.229 109.078 108.800 0.082 0.000 2.503 29 G HA2 0.294 4.254 3.960 0.000 0.000 0.305 29 G HA3 0.294 4.254 3.960 0.000 0.000 0.305 29 G C -0.385 174.541 174.900 0.043 0.000 1.575 29 G CA -0.322 44.837 45.100 0.099 0.000 0.890 29 G HN 0.685 nan 8.290 nan 0.000 0.612 30 D N 0.594 121.016 120.400 0.037 0.000 2.190 30 D HA -0.127 4.513 4.640 0.000 0.000 0.200 30 D C 1.659 177.966 176.300 0.013 0.000 0.992 30 D CA 1.456 55.464 54.000 0.013 0.000 0.854 30 D CB 0.635 41.447 40.800 0.019 0.000 0.936 30 D HN 0.699 nan 8.370 nan 0.000 0.462 31 E N -0.395 119.825 120.200 0.033 0.000 2.318 31 E HA 0.058 4.408 4.350 0.000 0.000 0.193 31 E C 2.132 178.760 176.600 0.048 0.000 0.998 31 E CA 0.034 56.454 56.400 0.034 0.000 0.859 31 E CB 0.457 30.182 29.700 0.041 0.000 0.812 31 E HN 0.263 nan 8.360 nan 0.000 0.492 32 L N -0.924 120.342 121.223 0.071 0.000 2.269 32 L HA 0.269 4.609 4.340 0.000 0.000 0.200 32 L C 1.361 178.217 176.870 -0.023 0.000 1.069 32 L CA 0.557 55.467 54.840 0.118 0.000 0.804 32 L CB -0.021 42.221 42.059 0.305 0.000 0.987 32 L HN 0.212 nan 8.230 nan 0.000 0.468 33 G N -0.828 107.937 108.800 -0.059 0.000 2.408 33 G HA2 -0.178 3.782 3.960 0.000 0.000 0.204 33 G HA3 -0.178 3.782 3.960 0.000 0.000 0.204 33 G C -1.112 173.671 174.900 -0.195 0.000 1.186 33 G CA -0.411 44.590 45.100 -0.166 0.000 1.139 33 G HN 0.134 nan 8.290 nan 0.000 0.563 34 c N -0.288 118.124 118.600 -0.313 0.000 2.431 34 c HA 0.686 5.256 4.570 0.000 0.000 0.321 34 c C -0.729 173.166 174.090 -0.325 0.000 1.202 34 c CA -0.605 55.588 56.329 -0.228 0.000 1.398 34 c CB 0.297 42.688 42.510 -0.198 0.000 2.047 34 c HN 0.520 nan 8.230 nan 0.000 0.465 35 F N 2.857 122.793 119.950 -0.023 0.000 2.334 35 F HA 0.446 4.973 4.527 0.000 0.000 0.367 35 F C 0.285 176.085 175.800 0.001 0.000 1.115 35 F CA -0.497 57.500 58.000 -0.006 0.000 1.116 35 F CB 0.950 39.954 39.000 0.007 0.000 1.230 35 F HN 0.223 nan 8.300 nan 0.000 0.484 36 V N 3.173 123.150 119.914 0.105 0.000 2.311 36 V HA 0.497 4.617 4.120 0.000 0.000 0.275 36 V C 0.771 176.913 176.094 0.081 0.000 1.022 36 V CA -0.342 62.004 62.300 0.076 0.000 0.830 36 V CB 0.627 32.467 31.823 0.027 0.000 1.012 36 V HN 1.034 nan 8.190 nan 0.000 0.452 37 G N 3.959 112.810 108.800 0.085 0.000 2.168 37 G HA2 -0.287 3.674 3.960 0.000 0.000 0.263 37 G HA3 -0.287 3.674 3.960 0.000 0.000 0.263 37 G C 0.454 175.399 174.900 0.075 0.000 0.977 37 G CA 0.683 45.824 45.100 0.068 0.000 0.659 37 G HN 1.020 nan 8.290 nan 0.000 0.533 38 T N -3.120 111.502 114.554 0.113 0.000 2.810 38 T HA 0.744 5.094 4.350 0.000 0.000 0.277 38 T C 1.854 176.596 174.700 0.070 0.000 0.973 38 T CA 0.533 62.702 62.100 0.115 0.000 0.949 38 T CB 1.372 70.368 68.868 0.213 0.000 1.075 38 T HN 1.325 nan 8.240 nan 0.000 0.537 39 A N 0.368 123.213 122.820 0.043 0.000 1.908 39 A HA -0.093 4.227 4.320 0.000 0.000 0.218 39 A C 2.181 179.731 177.584 -0.056 0.000 1.181 39 A CA 1.992 54.028 52.037 -0.003 0.000 0.627 39 A CB -1.257 17.738 19.000 -0.008 0.000 0.818 39 A HN 0.920 nan 8.150 nan 0.000 0.445 40 E N 0.180 120.298 120.200 -0.138 0.000 2.070 40 E HA -0.093 4.257 4.350 0.000 0.000 0.197 40 E C 1.852 178.348 176.600 -0.175 0.000 1.004 40 E CA 1.497 57.703 56.400 -0.323 0.000 0.805 40 E CB -0.471 28.641 29.700 -0.979 0.000 0.744 40 E HN 0.577 nan 8.360 nan 0.000 0.451 41 A N 0.269 123.061 122.820 -0.046 0.000 2.291 41 A HA 0.125 4.445 4.320 0.000 0.000 0.220 41 A C 1.510 179.110 177.584 0.027 0.000 1.262 41 A CA 0.058 52.112 52.037 0.028 0.000 0.867 41 A CB -0.556 18.510 19.000 0.110 0.000 0.888 41 A HN 0.155 nan 8.150 nan 0.000 0.487 42 L N -1.317 119.910 121.223 0.005 0.000 2.179 42 L HA -0.041 4.300 4.340 0.000 0.000 0.208 42 L C 2.715 179.598 176.870 0.023 0.000 1.096 42 L CA 0.548 55.398 54.840 0.018 0.000 0.779 42 L CB -0.418 41.648 42.059 0.011 0.000 0.922 42 L HN 0.402 nan 8.230 nan 0.000 0.443 43 R N 0.671 121.177 120.500 0.010 0.000 2.127 43 R HA -0.182 4.158 4.340 0.000 0.000 0.238 43 R C 2.061 178.379 176.300 0.031 0.000 1.134 43 R CA 1.709 57.819 56.100 0.017 0.000 0.975 43 R CB -0.968 29.333 30.300 0.002 0.000 0.865 43 R HN 0.395 nan 8.270 nan 0.000 0.447 44 c N 1.186 119.804 118.600 0.030 0.000 2.413 44 c HA -0.040 4.530 4.570 0.000 0.000 0.292 44 c C 2.464 176.571 174.090 0.028 0.000 1.435 44 c CA 0.348 56.696 56.329 0.033 0.000 1.791 44 c CB -0.797 41.742 42.510 0.047 0.000 1.784 44 c HN 0.465 nan 8.230 nan 0.000 0.548 45 Q N 0.662 120.487 119.800 0.040 0.000 2.172 45 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 45 Q C 1.971 178.006 176.000 0.058 0.000 0.964 45 Q CA 1.048 56.874 55.803 0.038 0.000 0.855 45 Q CB -0.271 28.510 28.738 0.072 0.000 0.918 45 Q HN 0.738 nan 8.270 nan 0.000 0.444 46 E N 0.850 121.123 120.200 0.122 0.000 2.160 46 E HA -0.222 4.128 4.350 0.000 0.000 0.195 46 E C 1.751 178.429 176.600 0.130 0.000 0.991 46 E CA 0.847 57.380 56.400 0.223 0.000 0.810 46 E CB 0.019 29.806 29.700 0.144 0.000 0.742 46 E HN 0.206 nan 8.360 nan 0.000 0.466 47 E N 1.536 121.753 120.200 0.029 0.000 2.187 47 E HA -0.204 4.146 4.350 0.000 0.000 0.199 47 E C 1.081 177.634 176.600 -0.078 0.000 1.004 47 E CA 1.298 57.691 56.400 -0.012 0.000 0.813 47 E CB -0.295 29.391 29.700 -0.024 0.000 0.736 47 E HN 0.304 nan 8.360 nan 0.000 0.468 48 N N -1.333 117.243 118.700 -0.206 0.000 2.609 48 N HA -0.119 4.621 4.740 0.000 0.000 0.190 48 N C 0.255 175.457 175.510 -0.513 0.000 1.157 48 N CA 0.352 53.170 53.050 -0.386 0.000 0.918 48 N CB 0.008 38.171 38.487 -0.541 0.000 0.978 48 N HN 0.315 nan 8.380 nan 0.000 0.448 49 Y N -0.036 120.264 120.300 -0.000 0.000 2.481 49 Y HA 0.312 4.862 4.550 0.000 0.000 0.247 49 Y C -0.011 175.887 175.900 -0.003 0.000 1.151 49 Y CA -0.442 57.657 58.100 -0.001 0.000 1.238 49 Y CB 0.632 39.091 38.460 -0.001 0.000 1.179 49 Y HN -0.098 nan 8.280 nan 0.000 0.524 50 L N 2.828 124.100 121.223 0.081 0.000 2.295 50 L HA 0.315 4.655 4.340 0.000 0.000 0.285 50 L C -1.240 175.642 176.870 0.020 0.000 1.035 50 L CA -1.704 53.166 54.840 0.050 0.000 0.806 50 L CB 1.337 43.415 42.059 0.033 0.000 1.214 50 L HN -0.093 nan 8.230 nan 0.000 0.426 51 P HA -0.063 nan 4.420 nan 0.000 0.218 51 P C 0.449 177.748 177.300 -0.001 0.000 1.152 51 P CA 0.434 63.539 63.100 0.009 0.000 0.826 51 P CB 0.159 31.867 31.700 0.014 0.000 0.790 52 S N 1.345 117.045 115.700 -0.001 0.000 2.488 52 S HA 0.291 4.761 4.470 0.000 0.000 0.278 52 S C -2.416 172.176 174.600 -0.014 0.000 1.259 52 S CA -1.230 56.965 58.200 -0.007 0.000 1.061 52 S CB -0.404 62.792 63.200 -0.006 0.000 0.910 52 S HN -0.005 nan 8.310 nan 0.000 0.491 53 P HA 0.219 nan 4.420 nan 0.000 0.267 53 P C -0.150 177.132 177.300 -0.031 0.000 1.205 53 P CA -0.489 62.597 63.100 -0.023 0.000 0.765 53 P CB 0.070 31.758 31.700 -0.020 0.000 0.828 54 c N 2.489 121.065 118.600 -0.041 0.000 2.562 54 c HA 0.779 5.349 4.570 0.000 0.000 0.332 54 c C -1.008 173.037 174.090 -0.076 0.000 1.201 54 c CA -0.492 55.803 56.329 -0.057 0.000 1.803 54 c CB 1.592 44.066 42.510 -0.061 0.000 2.328 54 c HN 0.428 nan 8.230 nan 0.000 0.500 55 Q N 1.742 121.481 119.800 -0.102 0.000 2.268 55 Q HA 0.519 4.859 4.340 0.000 0.000 0.266 55 Q C -1.184 174.688 176.000 -0.213 0.000 1.006 55 Q CA 0.161 55.884 55.803 -0.133 0.000 0.824 55 Q CB 2.632 31.320 28.738 -0.083 0.000 1.306 55 Q HN 0.979 nan 8.270 nan 0.000 0.424 56 S N 0.184 115.650 115.700 -0.390 0.000 2.537 56 S HA 0.913 5.383 4.470 0.000 0.000 0.301 56 S C -0.276 173.985 174.600 -0.566 0.000 1.092 56 S CA 0.076 57.906 58.200 -0.617 0.000 1.048 56 S CB 1.662 64.171 63.200 -1.151 0.000 1.053 56 S HN 0.923 nan 8.310 nan 0.000 0.501 57 G N 0.607 109.245 108.800 -0.270 0.000 2.731 57 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 57 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 57 G C -0.930 173.996 174.900 0.042 0.000 1.395 57 G CA -0.683 44.450 45.100 0.054 0.000 0.870 57 G HN 0.794 nan 8.290 nan 0.000 0.591 58 V N 2.272 122.228 119.914 0.071 0.000 2.881 58 V HA 0.875 4.995 4.120 0.000 0.000 0.316 58 V C 0.659 176.786 176.094 0.054 0.000 1.070 58 V CA 0.166 62.492 62.300 0.044 0.000 0.976 58 V CB 1.778 33.619 31.823 0.031 0.000 1.038 58 V HN 1.731 nan 8.190 nan 0.000 0.446 59 K N 2.312 122.736 120.400 0.038 0.000 6.595 59 K HA -0.107 4.213 4.320 0.000 0.000 0.817 59 K C -2.926 173.701 176.600 0.044 0.000 2.257 59 K CA -0.287 56.022 56.287 0.035 0.000 1.680 59 K CB -0.300 32.218 32.500 0.030 0.000 2.220 59 K HN 0.480 nan 8.250 nan 0.000 0.275 60 P HA 0.351 nan 4.420 nan 0.000 0.276 60 P C -0.689 176.635 177.300 0.040 0.000 1.244 60 P CA -0.585 62.541 63.100 0.044 0.000 0.801 60 P CB 0.752 32.473 31.700 0.036 0.000 1.006 61 c N -1.377 117.252 118.600 0.049 0.000 3.311 61 c HA 0.895 5.465 4.570 0.000 0.000 0.325 61 c C 0.723 174.867 174.090 0.091 0.000 1.352 61 c CA 0.072 56.431 56.329 0.049 0.000 1.308 61 c CB 0.795 43.314 42.510 0.015 0.000 1.619 61 c HN 0.965 nan 8.230 nan 0.000 0.469 62 G N 1.609 110.488 108.800 0.131 0.000 2.578 62 G HA2 0.074 4.034 3.960 0.000 0.000 0.284 62 G HA3 0.074 4.034 3.960 0.000 0.000 0.284 62 G C -0.004 174.953 174.900 0.094 0.000 1.283 62 G CA 0.534 45.743 45.100 0.182 0.000 0.944 62 G HN 2.645 nan 8.290 nan 0.000 0.558 63 S N -0.470 115.274 115.700 0.074 0.000 2.567 63 S HA 0.614 5.084 4.470 0.000 0.000 0.262 63 S C 0.958 175.589 174.600 0.052 0.000 1.237 63 S CA 0.651 58.877 58.200 0.043 0.000 1.093 63 S CB 0.646 63.855 63.200 0.015 0.000 1.095 63 S HN 2.808 nan 8.310 nan 0.000 0.489 64 G N 1.306 110.140 108.800 0.057 0.000 2.140 64 G HA2 0.042 4.002 3.960 0.000 0.000 0.211 64 G HA3 0.042 4.002 3.960 0.000 0.000 0.211 64 G C 0.288 175.237 174.900 0.080 0.000 1.013 64 G CA -0.363 44.770 45.100 0.056 0.000 0.705 64 G HN 1.299 nan 8.290 nan 0.000 0.508 65 G N -1.128 107.730 108.800 0.097 0.000 2.685 65 G HA2 0.835 4.795 3.960 0.000 0.000 0.298 65 G HA3 0.835 4.795 3.960 0.000 0.000 0.298 65 G C -0.554 174.410 174.900 0.107 0.000 1.277 65 G CA -1.022 44.149 45.100 0.118 0.000 0.986 65 G HN 0.432 nan 8.290 nan 0.000 0.487 66 R N -1.178 119.408 120.500 0.143 0.000 2.626 66 R HA 0.309 4.649 4.340 0.000 0.000 0.274 66 R C -1.188 175.191 176.300 0.132 0.000 1.031 66 R CA -0.671 55.522 56.100 0.154 0.000 0.898 66 R CB 1.969 32.395 30.300 0.210 0.000 1.222 66 R HN 0.570 nan 8.270 nan 0.000 0.455 67 c N 2.219 120.858 118.600 0.064 0.000 2.517 67 c HA 0.068 4.638 4.570 0.000 0.000 0.403 67 c C 1.718 175.802 174.090 -0.009 0.000 1.467 67 c CA 0.283 56.603 56.329 -0.015 0.000 1.542 67 c CB -0.642 41.865 42.510 -0.004 0.000 2.482 67 c HN 0.927 nan 8.230 nan 0.000 0.610 68 A N 2.791 125.449 122.820 -0.269 0.000 2.035 68 A HA 0.668 4.988 4.320 0.000 0.000 0.208 68 A C 0.938 178.359 177.584 -0.272 0.000 1.206 68 A CA 0.992 52.675 52.037 -0.589 0.000 0.773 68 A CB 0.053 18.229 19.000 -1.373 0.000 0.878 68 A HN 1.142 nan 8.150 nan 0.000 0.469 69 A N -1.682 121.014 122.820 -0.206 0.000 2.568 69 A HA 0.693 5.013 4.320 0.000 0.000 0.291 69 A C -0.142 177.383 177.584 -0.098 0.000 1.159 69 A CA -0.136 51.827 52.037 -0.124 0.000 0.679 69 A CB -0.267 18.648 19.000 -0.141 0.000 1.285 69 A HN 1.460 nan 8.150 nan 0.000 0.428 70 A N -0.322 122.455 122.820 -0.072 0.000 2.526 70 A HA 0.470 4.790 4.320 0.000 0.000 0.267 70 A C 1.627 179.168 177.584 -0.072 0.000 1.095 70 A CA 1.234 53.235 52.037 -0.059 0.000 0.775 70 A CB -1.415 17.558 19.000 -0.045 0.000 1.036 70 A HN 2.806 nan 8.150 nan 0.000 0.510 71 G N 1.866 110.625 108.800 -0.069 0.000 2.189 71 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 71 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 71 G C 0.101 174.936 174.900 -0.109 0.000 0.975 71 G CA 0.652 45.708 45.100 -0.073 0.000 0.644 71 G HN 0.880 nan 8.290 nan 0.000 0.537 72 I N 0.512 120.995 120.570 -0.144 0.000 2.362 72 I HA 0.445 4.615 4.170 0.000 0.000 0.289 72 I C 0.493 176.445 176.117 -0.274 0.000 0.994 72 I CA -0.962 60.213 61.300 -0.208 0.000 1.158 72 I CB 1.661 39.536 38.000 -0.209 0.000 1.315 72 I HN 0.183 nan 8.210 nan 0.000 0.451 73 c N 6.707 125.071 118.600 -0.394 0.000 2.358 73 c HA 0.788 5.358 4.570 0.000 0.000 0.342 73 c C -0.128 173.686 174.090 -0.460 0.000 1.234 73 c CA -0.165 55.907 56.329 -0.429 0.000 1.969 73 c CB -0.161 42.040 42.510 -0.514 0.000 2.346 73 c HN 0.941 nan 8.230 nan 0.000 0.525 74 c N 3.899 122.358 118.600 -0.235 0.000 2.783 74 c HA 0.808 5.378 4.570 0.000 0.000 0.312 74 c C 0.084 174.239 174.090 0.109 0.000 1.182 74 c CA -0.546 55.727 56.329 -0.092 0.000 1.432 74 c CB 1.185 43.565 42.510 -0.215 0.000 1.933 74 c HN 1.051 nan 8.230 nan 0.000 0.473 75 S N 1.255 117.039 115.700 0.141 0.000 2.739 75 S HA 0.630 5.100 4.470 0.000 0.000 0.306 75 S C -2.432 172.254 174.600 0.143 0.000 1.115 75 S CA -1.096 57.193 58.200 0.149 0.000 0.985 75 S CB 1.156 64.430 63.200 0.123 0.000 1.133 75 S HN 0.446 nan 8.310 nan 0.000 0.541 76 P HA -0.033 nan 4.420 nan 0.000 0.224 76 P C -0.226 177.118 177.300 0.075 0.000 1.142 76 P CA 1.495 64.648 63.100 0.088 0.000 0.778 76 P CB -0.240 31.489 31.700 0.048 0.000 0.764 77 D N -2.966 117.476 120.400 0.070 0.000 2.837 77 D HA 0.450 5.090 4.640 0.000 0.000 0.340 77 D C 0.301 176.635 176.300 0.058 0.000 1.451 77 D CA -0.706 53.327 54.000 0.054 0.000 0.798 77 D CB 0.114 40.935 40.800 0.035 0.000 1.169 77 D HN 0.034 nan 8.370 nan 0.000 0.449 78 G N -1.252 107.593 108.800 0.075 0.000 2.361 78 G HA2 0.438 4.398 3.960 0.000 0.000 0.299 78 G HA3 0.438 4.398 3.960 0.000 0.000 0.299 78 G C -1.320 173.642 174.900 0.105 0.000 1.544 78 G CA -0.732 44.417 45.100 0.082 0.000 0.860 78 G HN 0.248 nan 8.290 nan 0.000 0.610 79 c N 1.221 119.877 118.600 0.093 0.000 2.971 79 c HA 1.063 5.633 4.570 0.000 0.000 0.310 79 c C -0.682 173.477 174.090 0.116 0.000 1.285 79 c CA -0.648 55.688 56.329 0.013 0.000 1.593 79 c CB 1.766 44.218 42.510 -0.096 0.000 2.076 79 c HN 1.164 nan 8.230 nan 0.000 0.472 80 H N -1.054 117.983 119.070 -0.055 0.000 3.060 80 H HA 0.331 4.887 4.556 0.000 0.000 0.330 80 H C -1.542 173.758 175.328 -0.047 0.000 1.305 80 H CA -0.598 55.424 56.048 -0.044 0.000 1.209 80 H CB 0.312 30.057 29.762 -0.029 0.000 1.913 80 H HN 0.516 nan 8.280 nan 0.000 0.534 81 E N 1.716 121.930 120.200 0.023 0.000 2.415 81 E HA 0.148 4.498 4.350 0.000 0.000 0.263 81 E C -0.515 176.088 176.600 0.004 0.000 0.995 81 E CA 0.678 57.064 56.400 -0.023 0.000 0.915 81 E CB 0.693 30.393 29.700 -0.000 0.000 0.951 81 E HN 0.535 nan 8.360 nan 0.000 0.449 82 D N 3.666 124.037 120.400 -0.048 0.000 2.613 82 D HA 0.136 4.776 4.640 0.000 0.000 0.230 82 D C -2.011 174.272 176.300 -0.028 0.000 1.365 82 D CA -1.880 52.110 54.000 -0.018 0.000 0.976 82 D CB 1.612 42.380 40.800 -0.054 0.000 1.415 82 D HN 0.013 nan 8.370 nan 0.000 0.589 83 P HA -0.157 nan 4.420 nan 0.000 0.217 83 P C 1.105 178.397 177.300 -0.013 0.000 1.148 83 P CA 0.791 63.884 63.100 -0.012 0.000 0.828 83 P CB 0.216 31.914 31.700 -0.004 0.000 0.783 84 A N -0.821 121.995 122.820 -0.008 0.000 2.234 84 A HA -0.123 4.197 4.320 0.000 0.000 0.216 84 A C 1.995 179.571 177.584 -0.014 0.000 1.167 84 A CA 1.240 53.273 52.037 -0.006 0.000 0.698 84 A CB -1.483 17.518 19.000 0.003 0.000 0.779 84 A HN 0.311 nan 8.150 nan 0.000 0.475 85 c N 0.554 119.137 118.600 -0.029 0.000 2.884 85 c HA 0.224 4.794 4.570 0.000 0.000 0.287 85 c C 0.109 174.177 174.090 -0.036 0.000 1.310 85 c CA -1.148 55.158 56.329 -0.038 0.000 1.725 85 c CB -1.248 41.220 42.510 -0.070 0.000 2.060 85 c HN 0.444 nan 8.230 nan 0.000 0.618 86 D N 1.928 122.312 120.400 -0.027 0.000 2.312 86 D HA 0.313 4.953 4.640 0.000 0.000 0.248 86 D C -1.740 174.550 176.300 -0.016 0.000 1.086 86 D CA -0.396 53.590 54.000 -0.024 0.000 0.948 86 D CB 0.564 41.352 40.800 -0.020 0.000 1.162 86 D HN 0.129 nan 8.370 nan 0.000 0.446 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 87 P CB 0.000 31.695 31.700 -0.009 0.000 0.000