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 2aw2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PScKEDEYPV GSEccPKcSP GYRVKEAcGE LTGTVcEPcP PGTYIAHLNG DATA SEQUENCE LSKcLQcQMc DPAMGLRASR NcSRTENAVc GcSPGHFcIV QXXDHcAAcR DATA SEQUENCE AY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 S N 0.945 116.639 115.700 -0.010 0.000 4.120 3 S HA 0.287 4.754 4.470 -0.006 0.000 0.215 3 S C 0.266 174.862 174.600 -0.007 0.000 1.347 3 S CA -0.072 58.124 58.200 -0.006 0.000 0.889 3 S CB -1.106 62.090 63.200 -0.007 0.000 1.585 3 S HN 0.234 nan 8.310 nan 0.000 0.447 4 c N 2.755 121.354 118.600 -0.002 0.000 2.365 4 c HA 0.390 4.956 4.570 -0.006 0.000 0.351 4 c C 1.135 175.232 174.090 0.012 0.000 1.240 4 c CA -1.160 55.171 56.329 0.002 0.000 2.062 4 c CB 0.339 42.856 42.510 0.011 0.000 2.387 4 c HN 0.635 nan 8.230 nan 0.000 0.537 5 K N 1.133 121.540 120.400 0.011 0.000 2.156 5 K HA 0.038 4.354 4.320 -0.006 0.000 0.242 5 K C 1.136 177.748 176.600 0.021 0.000 1.033 5 K CA -0.105 56.189 56.287 0.013 0.000 0.878 5 K CB 0.392 32.898 32.500 0.010 0.000 1.057 5 K HN 0.639 nan 8.250 nan 0.000 0.505 6 E N 1.418 121.626 120.200 0.015 0.000 2.130 6 E HA -0.227 4.119 4.350 -0.006 0.000 0.196 6 E C 0.940 177.555 176.600 0.025 0.000 0.998 6 E CA 2.003 58.411 56.400 0.013 0.000 0.806 6 E CB 0.008 29.710 29.700 0.003 0.000 0.738 6 E HN 0.626 nan 8.360 nan 0.000 0.459 7 D N -1.014 119.404 120.400 0.030 0.000 2.349 7 D HA -0.001 4.635 4.640 -0.006 0.000 0.214 7 D C -0.153 176.191 176.300 0.073 0.000 1.063 7 D CA 0.099 54.124 54.000 0.042 0.000 0.847 7 D CB 0.158 40.976 40.800 0.030 0.000 0.933 7 D HN 0.183 nan 8.370 nan 0.000 0.513 8 E N -0.233 120.015 120.200 0.081 0.000 2.320 8 E HA 0.478 4.824 4.350 -0.006 0.000 0.264 8 E C -1.209 175.494 176.600 0.172 0.000 0.923 8 E CA -1.108 55.358 56.400 0.110 0.000 0.796 8 E CB 1.936 31.658 29.700 0.037 0.000 1.262 8 E HN 0.208 nan 8.360 nan 0.000 0.428 9 Y N -1.638 118.662 120.300 0.000 0.000 2.562 9 Y HA 0.617 5.167 4.550 -0.001 0.000 0.345 9 Y C -3.102 172.798 175.900 -0.000 0.000 1.045 9 Y CA -3.389 54.712 58.100 0.001 0.000 1.028 9 Y CB 1.056 39.518 38.460 0.003 0.000 1.297 9 Y HN 0.230 nan 8.280 nan 0.000 0.463 10 P HA 0.322 nan 4.420 nan 0.000 0.287 10 P C -1.202 175.962 177.300 -0.226 0.000 1.281 10 P CA -0.283 62.722 63.100 -0.159 0.000 0.781 10 P CB 1.701 33.387 31.700 -0.023 0.000 0.903 11 V N 3.518 123.265 119.914 -0.278 0.000 2.488 11 V HA 0.717 4.833 4.120 -0.006 0.000 0.293 11 V C 0.276 176.304 176.094 -0.109 0.000 1.027 11 V CA 0.731 62.925 62.300 -0.177 0.000 0.862 11 V CB 0.676 32.357 31.823 -0.237 0.000 1.008 11 V HN 0.932 nan 8.190 nan 0.000 0.428 12 G N 5.663 114.429 108.800 -0.057 0.000 2.527 12 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.268 12 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.268 12 G C 0.926 175.801 174.900 -0.043 0.000 1.175 12 G CA 0.808 45.883 45.100 -0.041 0.000 0.962 12 G HN 2.207 nan 8.290 nan 0.000 0.560 13 S N 0.055 115.730 115.700 -0.041 0.000 2.556 13 S HA 0.504 4.970 4.470 -0.006 0.000 0.216 13 S C 0.545 175.117 174.600 -0.046 0.000 0.970 13 S CA 1.249 59.427 58.200 -0.036 0.000 0.912 13 S CB 0.658 63.842 63.200 -0.026 0.000 0.790 13 S HN 0.695 nan 8.310 nan 0.000 0.504 14 E N -0.014 120.148 120.200 -0.064 0.000 2.281 14 E HA 0.607 4.953 4.350 -0.006 0.000 0.262 14 E C -0.903 175.629 176.600 -0.114 0.000 0.933 14 E CA -0.724 55.633 56.400 -0.073 0.000 0.809 14 E CB 1.775 31.436 29.700 -0.064 0.000 1.242 14 E HN 0.265 nan 8.360 nan 0.000 0.418 15 c N 0.441 118.977 118.600 -0.106 0.000 2.403 15 c HA 0.653 5.219 4.570 -0.006 0.000 0.361 15 c C -0.132 173.851 174.090 -0.178 0.000 1.274 15 c CA -0.418 55.826 56.329 -0.142 0.000 2.433 15 c CB 0.241 42.704 42.510 -0.078 0.000 2.323 15 c HN 0.652 nan 8.230 nan 0.000 0.614 16 c N 1.138 119.602 118.600 -0.227 0.000 3.171 16 c HA 0.450 5.016 4.570 -0.006 0.000 0.336 16 c C -2.839 171.244 174.090 -0.011 0.000 1.198 16 c CA -0.640 55.573 56.329 -0.194 0.000 1.319 16 c CB 1.929 44.198 42.510 -0.402 0.000 1.682 16 c HN 0.654 nan 8.230 nan 0.000 0.497 17 P HA 0.158 nan 4.420 nan 0.000 0.267 17 P C -0.690 176.755 177.300 0.241 0.000 1.209 17 P CA 0.346 63.516 63.100 0.118 0.000 0.763 17 P CB 0.248 31.985 31.700 0.061 0.000 0.816 18 K N 2.142 122.672 120.400 0.218 0.000 2.258 18 K HA 0.207 4.523 4.320 -0.006 0.000 0.264 18 K C 0.041 176.663 176.600 0.036 0.000 1.007 18 K CA -0.331 56.024 56.287 0.114 0.000 0.941 18 K CB 0.324 32.856 32.500 0.053 0.000 0.966 18 K HN 0.466 nan 8.250 nan 0.000 0.480 19 c N 1.640 120.227 118.600 -0.021 0.000 2.604 19 c HA 0.145 4.711 4.570 -0.006 0.000 0.396 19 c C 0.844 174.938 174.090 0.007 0.000 1.282 19 c CA -0.584 55.737 56.329 -0.014 0.000 2.292 19 c CB 0.600 43.114 42.510 0.006 0.000 2.633 19 c HN 0.743 nan 8.230 nan 0.000 0.620 20 S N 2.895 118.592 115.700 -0.006 0.000 2.596 20 S HA 0.227 4.693 4.470 -0.006 0.000 0.260 20 S C -2.396 172.292 174.600 0.147 0.000 1.336 20 S CA -0.370 57.856 58.200 0.044 0.000 0.993 20 S CB -0.056 63.133 63.200 -0.018 0.000 0.923 20 S HN 0.595 nan 8.310 nan 0.000 0.567 21 P HA 0.252 nan 4.420 nan 0.000 0.268 21 P C 0.786 178.196 177.300 0.184 0.000 1.205 21 P CA 0.629 63.804 63.100 0.126 0.000 0.771 21 P CB 0.206 31.962 31.700 0.093 0.000 0.858 22 G N 0.295 109.143 108.800 0.080 0.000 2.176 22 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.253 22 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.253 22 G C -0.514 174.223 174.900 -0.270 0.000 0.979 22 G CA -0.229 44.832 45.100 -0.066 0.000 0.641 22 G HN 0.468 nan 8.290 nan 0.000 0.530 23 Y N 0.110 120.395 120.300 -0.024 0.000 2.524 23 Y HA 0.697 5.243 4.550 -0.007 0.000 0.347 23 Y C 0.493 176.363 175.900 -0.049 0.000 1.005 23 Y CA -0.937 57.146 58.100 -0.028 0.000 1.025 23 Y CB 1.444 39.893 38.460 -0.017 0.000 1.275 23 Y HN 0.414 nan 8.280 nan 0.000 0.460 24 R N 0.404 120.963 120.500 0.099 0.000 2.828 24 R HA 0.850 5.186 4.340 -0.006 0.000 0.264 24 R C -1.642 174.678 176.300 0.034 0.000 1.022 24 R CA -0.955 55.158 56.100 0.021 0.000 1.021 24 R CB 1.203 31.491 30.300 -0.019 0.000 1.163 24 R HN 0.396 nan 8.270 nan 0.000 0.494 25 V N 2.429 122.338 119.914 -0.009 0.000 2.470 25 V HA 0.056 4.172 4.120 -0.006 0.000 0.276 25 V C 1.143 177.255 176.094 0.030 0.000 1.040 25 V CA 0.108 62.416 62.300 0.013 0.000 1.008 25 V CB 0.991 32.814 31.823 -0.000 0.000 0.990 25 V HN 0.899 nan 8.190 nan 0.000 0.477 26 K N 3.413 123.838 120.400 0.043 0.000 2.262 26 K HA 0.239 4.555 4.320 -0.006 0.000 0.200 26 K C 0.583 177.206 176.600 0.038 0.000 1.058 26 K CA 0.312 56.621 56.287 0.037 0.000 0.974 26 K CB 0.619 33.143 32.500 0.040 0.000 0.910 26 K HN 0.770 nan 8.250 nan 0.000 0.484 27 E N 0.025 120.252 120.200 0.045 0.000 2.290 27 E HA 0.369 4.715 4.350 -0.006 0.000 0.274 27 E C -1.905 174.729 176.600 0.056 0.000 0.889 27 E CA -0.668 55.758 56.400 0.043 0.000 0.760 27 E CB 2.008 31.726 29.700 0.030 0.000 1.206 27 E HN 0.262 nan 8.360 nan 0.000 0.419 28 A N 2.945 125.799 122.820 0.056 0.000 2.366 28 A HA 0.356 4.672 4.320 -0.006 0.000 0.272 28 A C 0.562 178.161 177.584 0.024 0.000 1.135 28 A CA -0.515 51.557 52.037 0.059 0.000 0.804 28 A CB -0.488 18.539 19.000 0.046 0.000 1.064 28 A HN 0.872 nan 8.150 nan 0.000 0.499 29 c N 1.521 120.132 118.600 0.019 0.000 2.696 29 c HA 0.362 4.929 4.570 -0.006 0.000 0.388 29 c C 1.130 175.210 174.090 -0.018 0.000 1.286 29 c CA -0.349 55.978 56.329 -0.004 0.000 1.674 29 c CB -1.556 40.941 42.510 -0.022 0.000 2.596 29 c HN 1.224 nan 8.230 nan 0.000 0.613 30 G N -0.085 108.705 108.800 -0.017 0.000 3.175 30 G HA2 0.536 4.492 3.960 -0.006 0.000 0.255 30 G HA3 0.536 4.492 3.960 -0.006 0.000 0.255 30 G C 0.230 175.116 174.900 -0.023 0.000 1.352 30 G CA 0.213 45.301 45.100 -0.020 0.000 1.037 30 G HN 0.789 nan 8.290 nan 0.000 0.556 31 E N -1.016 119.172 120.200 -0.021 0.000 2.160 31 E HA -0.034 4.312 4.350 -0.006 0.000 0.195 31 E C 1.870 178.461 176.600 -0.016 0.000 0.991 31 E CA 1.324 57.712 56.400 -0.020 0.000 0.810 31 E CB -0.103 29.587 29.700 -0.017 0.000 0.742 31 E HN 0.308 nan 8.360 nan 0.000 0.466 32 L N -0.727 120.488 121.223 -0.013 0.000 2.781 32 L HA 0.218 4.554 4.340 -0.006 0.000 0.245 32 L C 0.415 177.280 176.870 -0.008 0.000 1.118 32 L CA 0.433 55.267 54.840 -0.010 0.000 0.918 32 L CB 0.672 42.726 42.059 -0.008 0.000 1.246 32 L HN 0.088 nan 8.230 nan 0.000 0.526 33 T N -1.569 112.980 114.554 -0.008 0.000 2.888 33 T HA 0.615 4.961 4.350 -0.006 0.000 0.284 33 T C 0.333 175.030 174.700 -0.004 0.000 1.017 33 T CA -0.215 61.882 62.100 -0.005 0.000 1.022 33 T CB 1.979 70.845 68.868 -0.003 0.000 1.013 33 T HN 0.136 nan 8.240 nan 0.000 0.465 34 G N 1.292 110.091 108.800 -0.002 0.000 2.557 34 G HA2 0.515 4.471 3.960 -0.006 0.000 0.292 34 G HA3 0.515 4.471 3.960 -0.006 0.000 0.292 34 G C -0.405 174.502 174.900 0.012 0.000 1.237 34 G CA -0.640 44.461 45.100 0.002 0.000 0.978 34 G HN 0.838 nan 8.290 nan 0.000 0.498 35 T N 0.367 114.936 114.554 0.024 0.000 2.780 35 T HA 0.358 4.704 4.350 -0.006 0.000 0.294 35 T C 0.224 174.941 174.700 0.029 0.000 0.949 35 T CA -0.187 61.942 62.100 0.048 0.000 1.074 35 T CB 1.304 70.231 68.868 0.097 0.000 0.910 35 T HN 0.262 nan 8.240 nan 0.000 0.501 36 V N 3.974 123.908 119.914 0.033 0.000 2.432 36 V HA 0.259 4.375 4.120 -0.006 0.000 0.271 36 V C 0.393 176.506 176.094 0.033 0.000 1.046 36 V CA -0.710 61.603 62.300 0.023 0.000 0.945 36 V CB 0.159 31.997 31.823 0.025 0.000 0.992 36 V HN 1.031 nan 8.190 nan 0.000 0.471 37 c N 4.114 122.727 118.600 0.021 0.000 2.470 37 c HA 0.767 5.333 4.570 -0.006 0.000 0.341 37 c C 0.088 174.269 174.090 0.152 0.000 1.190 37 c CA -0.708 55.657 56.329 0.059 0.000 1.904 37 c CB 1.370 43.872 42.510 -0.013 0.000 2.354 37 c HN 0.961 nan 8.230 nan 0.000 0.509 38 E N 1.258 121.608 120.200 0.250 0.000 2.290 38 E HA 0.394 4.740 4.350 -0.006 0.000 0.274 38 E C -2.802 173.886 176.600 0.146 0.000 0.889 38 E CA -1.568 54.958 56.400 0.211 0.000 0.760 38 E CB 2.013 31.765 29.700 0.088 0.000 1.206 38 E HN 0.345 nan 8.360 nan 0.000 0.419 39 P HA -0.046 nan 4.420 nan 0.000 0.265 39 P C -0.467 176.712 177.300 -0.202 0.000 1.187 39 P CA -0.181 62.700 63.100 -0.365 0.000 0.766 39 P CB 0.374 31.919 31.700 -0.259 0.000 0.820 40 c N 5.938 124.398 118.600 -0.234 0.000 2.648 40 c HA 0.148 4.714 4.570 -0.006 0.000 0.419 40 c C -1.549 172.483 174.090 -0.096 0.000 1.352 40 c CA -0.597 55.655 56.329 -0.129 0.000 1.816 40 c CB -0.939 41.504 42.510 -0.112 0.000 2.598 40 c HN 0.547 nan 8.230 nan 0.000 0.598 41 P HA 0.168 nan 4.420 nan 0.000 0.271 41 P C -2.496 174.782 177.300 -0.037 0.000 1.233 41 P CA -0.836 62.237 63.100 -0.046 0.000 0.789 41 P CB -0.341 31.339 31.700 -0.033 0.000 0.951 42 P HA 0.022 nan 4.420 nan 0.000 0.264 42 P C 0.913 178.205 177.300 -0.013 0.000 1.183 42 P CA 1.486 64.572 63.100 -0.023 0.000 0.763 42 P CB -0.117 31.570 31.700 -0.021 0.000 0.807 43 G N 1.299 110.096 108.800 -0.005 0.000 2.148 43 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.254 43 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.254 43 G C 0.247 175.167 174.900 0.033 0.000 0.981 43 G CA 0.443 45.547 45.100 0.007 0.000 0.670 43 G HN 0.864 nan 8.290 nan 0.000 0.528 44 T N -2.194 112.382 114.554 0.036 0.000 2.907 44 T HA 0.829 5.176 4.350 -0.006 0.000 0.290 44 T C -0.624 174.148 174.700 0.120 0.000 1.066 44 T CA -0.244 61.891 62.100 0.058 0.000 1.012 44 T CB 2.893 71.750 68.868 -0.019 0.000 1.184 44 T HN 1.725 nan 8.240 nan 0.000 0.522 45 Y N -0.863 119.397 120.300 -0.066 0.000 2.624 45 Y HA 0.792 5.339 4.550 -0.005 0.000 0.334 45 Y C -2.318 173.538 175.900 -0.074 0.000 1.155 45 Y CA -1.881 56.173 58.100 -0.076 0.000 1.046 45 Y CB 1.111 39.525 38.460 -0.077 0.000 1.316 45 Y HN 0.819 nan 8.280 nan 0.000 0.457 46 I N 2.074 122.524 120.570 -0.200 0.000 2.569 46 I HA 0.633 4.800 4.170 -0.006 0.000 0.290 46 I C 0.078 176.177 176.117 -0.031 0.000 1.088 46 I CA -0.997 60.134 61.300 -0.282 0.000 1.047 46 I CB 2.428 40.316 38.000 -0.187 0.000 1.237 46 I HN 0.946 nan 8.210 nan 0.000 0.421 47 A N 4.019 126.790 122.820 -0.081 0.000 2.147 47 A HA 0.274 4.590 4.320 -0.006 0.000 0.211 47 A C 0.485 177.880 177.584 -0.315 0.000 1.160 47 A CA 0.877 52.805 52.037 -0.182 0.000 0.781 47 A CB -0.170 18.643 19.000 -0.311 0.000 0.842 47 A HN 0.839 nan 8.150 nan 0.000 0.475 48 H N -2.948 116.147 119.070 0.043 0.000 2.908 48 H HA 0.537 5.089 4.556 -0.007 0.000 0.350 48 H C -1.191 174.144 175.328 0.011 0.000 1.217 48 H CA -1.377 54.687 56.048 0.027 0.000 1.168 48 H CB 0.845 30.618 29.762 0.018 0.000 1.891 48 H HN 0.108 nan 8.280 nan 0.000 0.566 49 L N 2.454 123.773 121.223 0.161 0.000 2.540 49 L HA 0.034 4.370 4.340 -0.006 0.000 0.276 49 L C -0.086 176.805 176.870 0.034 0.000 1.212 49 L CA 0.777 55.660 54.840 0.072 0.000 0.893 49 L CB -0.629 41.461 42.059 0.051 0.000 1.138 49 L HN 0.807 nan 8.230 nan 0.000 0.491 50 N N 0.727 119.408 118.700 -0.031 0.000 2.396 50 N HA 0.649 5.385 4.740 -0.006 0.000 0.275 50 N C -0.410 174.919 175.510 -0.303 0.000 1.218 50 N CA -0.655 52.324 53.050 -0.119 0.000 0.812 50 N CB 1.640 40.072 38.487 -0.093 0.000 1.592 50 N HN 0.399 nan 8.380 nan 0.000 0.480 51 G N 0.739 109.217 108.800 -0.537 0.000 4.644 51 G HA2 0.368 4.324 3.960 -0.006 0.000 0.307 51 G HA3 0.368 4.324 3.960 -0.006 0.000 0.307 51 G C -0.701 173.850 174.900 -0.581 0.000 1.331 51 G CA -0.343 44.059 45.100 -1.163 0.000 1.059 51 G HN 0.411 nan 8.290 nan 0.000 0.590 52 L N 1.214 122.256 121.223 -0.302 0.000 2.307 52 L HA 0.293 4.629 4.340 -0.006 0.000 0.282 52 L C 1.401 178.204 176.870 -0.112 0.000 1.051 52 L CA -0.629 54.111 54.840 -0.166 0.000 0.804 52 L CB 2.036 44.014 42.059 -0.134 0.000 1.197 52 L HN 0.276 nan 8.230 nan 0.000 0.431 53 S N 1.252 116.912 115.700 -0.067 0.000 2.634 53 S HA 0.142 4.608 4.470 -0.006 0.000 0.221 53 S C 0.142 174.721 174.600 -0.035 0.000 0.952 53 S CA -0.285 57.895 58.200 -0.033 0.000 0.930 53 S CB -0.056 63.141 63.200 -0.005 0.000 0.780 53 S HN 0.646 nan 8.310 nan 0.000 0.498 54 K N 0.034 120.402 120.400 -0.054 0.000 2.557 54 K HA 0.473 4.789 4.320 -0.006 0.000 0.257 54 K C -1.423 175.125 176.600 -0.088 0.000 0.933 54 K CA -0.645 55.608 56.287 -0.057 0.000 0.820 54 K CB 1.421 33.894 32.500 -0.045 0.000 1.330 54 K HN 0.206 nan 8.250 nan 0.000 0.432 55 c N 3.216 121.758 118.600 -0.098 0.000 2.595 55 c HA 0.387 4.953 4.570 -0.006 0.000 0.384 55 c C 0.222 174.205 174.090 -0.179 0.000 1.289 55 c CA -0.843 55.395 56.329 -0.153 0.000 2.372 55 c CB -0.484 41.946 42.510 -0.133 0.000 2.593 55 c HN 0.684 nan 8.230 nan 0.000 0.639 56 L N 2.369 123.402 121.223 -0.318 0.000 2.417 56 L HA 0.210 4.546 4.340 -0.006 0.000 0.268 56 L C 0.607 177.388 176.870 -0.149 0.000 1.158 56 L CA 0.305 54.967 54.840 -0.296 0.000 0.819 56 L CB 0.216 41.979 42.059 -0.494 0.000 1.112 56 L HN 0.568 nan 8.230 nan 0.000 0.458 57 Q N 0.696 120.486 119.800 -0.017 0.000 2.352 57 Q HA 0.123 4.459 4.340 -0.006 0.000 0.260 57 Q C -0.575 175.540 176.000 0.193 0.000 0.976 57 Q CA -0.166 55.675 55.803 0.065 0.000 0.881 57 Q CB 1.099 29.858 28.738 0.034 0.000 1.235 57 Q HN 0.639 nan 8.270 nan 0.000 0.419 58 c N 2.841 121.540 118.600 0.164 0.000 2.653 58 c HA 0.022 4.588 4.570 -0.006 0.000 0.421 58 c C 0.999 175.109 174.090 0.033 0.000 1.334 58 c CA -0.366 56.026 56.329 0.104 0.000 1.885 58 c CB -0.195 42.332 42.510 0.029 0.000 2.645 58 c HN 0.698 nan 8.230 nan 0.000 0.601 59 Q N 2.174 121.963 119.800 -0.018 0.000 2.361 59 Q HA 0.320 4.657 4.340 -0.006 0.000 0.276 59 Q C -0.437 175.537 176.000 -0.044 0.000 1.022 59 Q CA 0.830 56.613 55.803 -0.033 0.000 0.898 59 Q CB 0.423 29.120 28.738 -0.069 0.000 1.246 59 Q HN 0.644 nan 8.270 nan 0.000 0.410 60 M N 2.243 121.824 119.600 -0.033 0.000 2.472 60 M HA 0.389 4.865 4.480 -0.006 0.000 0.331 60 M C -1.439 174.835 176.300 -0.044 0.000 1.170 60 M CA -0.239 55.039 55.300 -0.036 0.000 1.009 60 M CB 1.549 34.133 32.600 -0.026 0.000 1.672 60 M HN 0.729 nan 8.290 nan 0.000 0.453 61 c N 2.473 121.044 118.600 -0.050 0.000 2.357 61 c HA 0.344 4.910 4.570 -0.006 0.000 0.300 61 c C -0.413 173.645 174.090 -0.054 0.000 1.074 61 c CA -1.330 54.967 56.329 -0.054 0.000 1.566 61 c CB -0.766 41.706 42.510 -0.063 0.000 1.791 61 c HN 0.702 nan 8.230 nan 0.000 0.415 62 D N 3.498 123.868 120.400 -0.050 0.000 2.382 62 D HA 0.113 4.749 4.640 -0.006 0.000 0.259 62 D C -1.282 174.979 176.300 -0.065 0.000 1.224 62 D CA -1.536 52.434 54.000 -0.050 0.000 0.894 62 D CB 1.255 42.030 40.800 -0.042 0.000 1.127 62 D HN 0.228 nan 8.370 nan 0.000 0.487 63 P HA -0.080 nan 4.420 nan 0.000 0.220 63 P C 0.870 178.119 177.300 -0.085 0.000 1.148 63 P CA 1.023 64.072 63.100 -0.084 0.000 0.803 63 P CB 0.144 31.804 31.700 -0.067 0.000 0.782 64 A N -0.851 121.933 122.820 -0.061 0.000 2.125 64 A HA -0.088 4.228 4.320 -0.006 0.000 0.219 64 A C 1.728 179.278 177.584 -0.057 0.000 1.156 64 A CA 1.187 53.194 52.037 -0.050 0.000 0.671 64 A CB -1.062 17.917 19.000 -0.036 0.000 0.794 64 A HN 0.144 nan 8.150 nan 0.000 0.459 65 M N -0.973 118.584 119.600 -0.072 0.000 2.560 65 M HA 0.220 4.696 4.480 -0.006 0.000 0.297 65 M C 1.073 177.303 176.300 -0.118 0.000 1.201 65 M CA 0.530 55.783 55.300 -0.078 0.000 0.973 65 M CB -0.133 32.428 32.600 -0.065 0.000 1.401 65 M HN 0.546 nan 8.290 nan 0.000 0.497 66 G N 2.195 110.895 108.800 -0.167 0.000 2.249 66 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.273 66 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.273 66 G C -0.255 174.460 174.900 -0.308 0.000 1.036 66 G CA 0.124 45.019 45.100 -0.341 0.000 0.824 66 G HN 0.488 nan 8.290 nan 0.000 0.504 67 L N -0.711 120.397 121.223 -0.191 0.000 2.322 67 L HA 0.698 5.034 4.340 -0.006 0.000 0.281 67 L C 0.571 177.371 176.870 -0.117 0.000 1.014 67 L CA -1.072 53.688 54.840 -0.132 0.000 0.815 67 L CB 1.837 43.843 42.059 -0.088 0.000 1.247 67 L HN 0.261 nan 8.230 nan 0.000 0.421 68 R N 2.282 122.725 120.500 -0.095 0.000 2.664 68 R HA 0.715 5.051 4.340 -0.006 0.000 0.286 68 R C -0.590 175.675 176.300 -0.059 0.000 0.967 68 R CA -0.501 55.557 56.100 -0.071 0.000 0.933 68 R CB 1.781 32.047 30.300 -0.058 0.000 1.146 68 R HN 0.700 nan 8.270 nan 0.000 0.468 69 A N 2.381 125.167 122.820 -0.057 0.000 2.395 69 A HA 0.140 4.456 4.320 -0.006 0.000 0.286 69 A C 1.020 178.570 177.584 -0.055 0.000 1.193 69 A CA 0.145 52.144 52.037 -0.063 0.000 0.852 69 A CB 0.162 19.123 19.000 -0.065 0.000 1.118 69 A HN 0.976 nan 8.150 nan 0.000 0.524 70 S N 2.473 118.137 115.700 -0.060 0.000 2.453 70 S HA 0.016 4.482 4.470 -0.006 0.000 0.231 70 S C 0.852 175.417 174.600 -0.058 0.000 1.005 70 S CA 0.827 58.998 58.200 -0.048 0.000 0.949 70 S CB -0.027 63.148 63.200 -0.042 0.000 0.774 70 S HN 0.780 nan 8.310 nan 0.000 0.510 71 R N 0.535 120.986 120.500 -0.081 0.000 2.535 71 R HA 0.345 4.682 4.340 -0.006 0.000 0.274 71 R C -1.596 174.646 176.300 -0.096 0.000 1.090 71 R CA -0.606 55.444 56.100 -0.083 0.000 0.930 71 R CB 0.923 31.166 30.300 -0.095 0.000 1.223 71 R HN 0.161 nan 8.270 nan 0.000 0.441 72 N N 1.408 120.058 118.700 -0.082 0.000 2.444 72 N HA 0.052 4.788 4.740 -0.006 0.000 0.255 72 N C -0.531 174.912 175.510 -0.110 0.000 1.255 72 N CA 0.018 53.017 53.050 -0.084 0.000 0.933 72 N CB 1.042 39.492 38.487 -0.063 0.000 1.143 72 N HN 0.457 nan 8.380 nan 0.000 0.453 73 c N 1.663 120.195 118.600 -0.112 0.000 2.576 73 c HA 0.335 4.901 4.570 -0.006 0.000 0.401 73 c C 1.008 175.044 174.090 -0.090 0.000 1.314 73 c CA -0.273 55.975 56.329 -0.136 0.000 1.855 73 c CB -1.466 40.976 42.510 -0.113 0.000 2.537 73 c HN 0.717 nan 8.230 nan 0.000 0.578 74 S N 5.152 120.797 115.700 -0.090 0.000 2.751 74 S HA 0.524 4.990 4.470 -0.006 0.000 0.310 74 S C 0.795 175.388 174.600 -0.012 0.000 1.128 74 S CA -0.855 57.316 58.200 -0.049 0.000 0.931 74 S CB 0.987 64.159 63.200 -0.046 0.000 1.177 74 S HN 0.776 nan 8.310 nan 0.000 0.530 75 R N 0.141 120.632 120.500 -0.014 0.000 2.120 75 R HA -0.038 4.298 4.340 -0.006 0.000 0.234 75 R C 1.893 178.221 176.300 0.046 0.000 1.123 75 R CA 1.830 57.927 56.100 -0.005 0.000 0.975 75 R CB -0.742 29.500 30.300 -0.097 0.000 0.866 75 R HN 0.912 nan 8.270 nan 0.000 0.446 76 T N -2.888 111.683 114.554 0.029 0.000 3.044 76 T HA 0.160 4.506 4.350 -0.006 0.000 0.250 76 T C 0.380 175.102 174.700 0.036 0.000 1.081 76 T CA -0.070 62.058 62.100 0.046 0.000 1.040 76 T CB 0.408 69.293 68.868 0.029 0.000 0.962 76 T HN 0.056 nan 8.240 nan 0.000 0.506 77 E N 1.335 121.517 120.200 -0.031 0.000 2.292 77 E HA 0.390 4.736 4.350 -0.006 0.000 0.272 77 E C -1.203 175.129 176.600 -0.448 0.000 0.881 77 E CA -0.989 55.310 56.400 -0.169 0.000 0.754 77 E CB 1.568 31.190 29.700 -0.131 0.000 1.201 77 E HN 0.028 nan 8.360 nan 0.000 0.425 78 N N 0.991 119.215 118.700 -0.793 0.000 2.444 78 N HA 0.187 4.923 4.740 -0.006 0.000 0.255 78 N C -0.992 174.237 175.510 -0.468 0.000 1.255 78 N CA 0.020 52.457 53.050 -1.021 0.000 0.933 78 N CB 1.035 38.950 38.487 -0.953 0.000 1.143 78 N HN 0.569 nan 8.380 nan 0.000 0.453 79 A N 1.632 124.236 122.820 -0.360 0.000 2.401 79 A HA 0.421 4.737 4.320 -0.006 0.000 0.259 79 A C -0.422 177.035 177.584 -0.212 0.000 1.103 79 A CA -0.426 51.477 52.037 -0.223 0.000 0.789 79 A CB 0.363 19.267 19.000 -0.159 0.000 1.035 79 A HN 0.401 nan 8.150 nan 0.000 0.491 80 V N 2.583 122.379 119.914 -0.196 0.000 2.378 80 V HA 0.203 4.319 4.120 -0.006 0.000 0.288 80 V C -0.202 175.777 176.094 -0.193 0.000 1.016 80 V CA -0.660 61.496 62.300 -0.241 0.000 0.840 80 V CB 0.962 32.607 31.823 -0.296 0.000 0.994 80 V HN 1.007 nan 8.190 nan 0.000 0.431 81 c N 4.575 123.075 118.600 -0.166 0.000 2.514 81 c HA 0.795 5.361 4.570 -0.006 0.000 0.392 81 c C 1.133 175.197 174.090 -0.043 0.000 1.294 81 c CA -0.196 56.079 56.329 -0.090 0.000 1.957 81 c CB -0.121 42.354 42.510 -0.058 0.000 2.541 81 c HN 1.064 nan 8.230 nan 0.000 0.569 82 G N 1.182 109.970 108.800 -0.021 0.000 3.042 82 G HA2 0.597 4.553 3.960 -0.006 0.000 0.278 82 G HA3 0.597 4.553 3.960 -0.006 0.000 0.278 82 G C -1.042 173.860 174.900 0.002 0.000 1.371 82 G CA -0.343 44.775 45.100 0.030 0.000 1.009 82 G HN 0.797 nan 8.290 nan 0.000 0.523 83 c N 0.209 118.822 118.600 0.021 0.000 2.539 83 c HA 0.608 5.174 4.570 -0.006 0.000 0.392 83 c C 1.171 175.254 174.090 -0.012 0.000 1.269 83 c CA -0.372 55.954 56.329 -0.005 0.000 2.250 83 c CB 0.513 43.052 42.510 0.048 0.000 2.584 83 c HN 0.682 nan 8.230 nan 0.000 0.589 84 S N 3.053 118.690 115.700 -0.106 0.000 2.624 84 S HA 0.238 4.704 4.470 -0.006 0.000 0.263 84 S C -2.493 172.170 174.600 0.105 0.000 1.287 84 S CA -0.517 57.628 58.200 -0.090 0.000 0.990 84 S CB -0.108 62.912 63.200 -0.300 0.000 0.950 84 S HN 0.588 nan 8.310 nan 0.000 0.561 85 P HA 0.117 nan 4.420 nan 0.000 0.258 85 P C 0.545 178.037 177.300 0.319 0.000 1.172 85 P CA 1.267 64.478 63.100 0.185 0.000 0.762 85 P CB -0.305 31.469 31.700 0.124 0.000 0.764 86 G N 1.739 110.722 108.800 0.305 0.000 2.298 86 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.287 86 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.287 86 G C -0.403 174.524 174.900 0.045 0.000 1.075 86 G CA -0.221 45.087 45.100 0.348 0.000 0.960 86 G HN 0.697 nan 8.290 nan 0.000 0.502 87 H N -1.413 117.667 119.070 0.017 0.000 2.961 87 H HA 0.691 5.244 4.556 -0.006 0.000 0.371 87 H C -0.130 175.106 175.328 -0.153 0.000 1.190 87 H CA -0.573 55.346 56.048 -0.216 0.000 1.138 87 H CB 1.462 31.134 29.762 -0.149 0.000 1.816 87 H HN 0.539 nan 8.280 nan 0.000 0.551 88 F N -0.925 118.864 119.950 -0.269 0.000 2.563 88 F HA 0.558 5.081 4.527 -0.006 0.000 0.316 88 F C -0.416 175.345 175.800 -0.064 0.000 1.076 88 F CA -1.378 56.537 58.000 -0.142 0.000 0.921 88 F CB 0.395 39.285 39.000 -0.183 0.000 1.209 88 F HN 0.595 nan 8.300 nan 0.000 0.462 89 c N 4.625 123.265 118.600 0.067 0.000 2.637 89 c HA 0.522 5.088 4.570 -0.006 0.000 0.418 89 c C 1.319 175.401 174.090 -0.012 0.000 1.319 89 c CA -0.302 56.019 56.329 -0.013 0.000 1.949 89 c CB -1.163 41.369 42.510 0.036 0.000 2.639 89 c HN 0.896 nan 8.230 nan 0.000 0.594 90 I N 3.455 123.976 120.570 -0.081 0.000 4.442 90 I HA 0.430 4.596 4.170 -0.006 0.000 0.331 90 I C -0.716 175.387 176.117 -0.023 0.000 1.364 90 I CA 0.002 61.275 61.300 -0.045 0.000 1.207 90 I CB -0.018 37.911 38.000 -0.119 0.000 1.298 90 I HN 0.282 nan 8.210 nan 0.000 0.463 91 V N 2.703 122.604 119.914 -0.023 0.000 2.610 91 V HA 0.402 4.518 4.120 -0.006 0.000 0.298 91 V C -0.521 175.571 176.094 -0.004 0.000 1.067 91 V CA -0.517 61.776 62.300 -0.013 0.000 0.894 91 V CB 1.772 33.583 31.823 -0.019 0.000 1.015 91 V HN 0.173 nan 8.190 nan 0.000 0.432 96 H N -0.785 118.286 119.070 0.002 0.000 3.043 96 H HA 0.590 5.143 4.556 -0.007 0.000 0.302 96 H C -0.868 174.457 175.328 -0.006 0.000 1.506 96 H CA -0.398 55.650 56.048 -0.002 0.000 1.282 96 H CB 1.881 31.639 29.762 -0.008 0.000 1.914 96 H HN 0.095 nan 8.280 nan 0.000 0.625 97 c N 1.015 119.727 118.600 0.186 0.000 2.514 97 c HA 0.585 5.152 4.570 -0.006 0.000 0.392 97 c C 1.244 175.366 174.090 0.053 0.000 1.294 97 c CA 0.549 56.927 56.329 0.082 0.000 1.957 97 c CB -0.913 41.644 42.510 0.078 0.000 2.541 97 c HN 0.736 nan 8.230 nan 0.000 0.569 98 A N 3.609 126.438 122.820 0.015 0.000 2.419 98 A HA 0.724 5.040 4.320 -0.006 0.000 0.233 98 A C 0.454 178.020 177.584 -0.029 0.000 1.217 98 A CA 0.687 52.721 52.037 -0.005 0.000 0.944 98 A CB 0.073 19.072 19.000 -0.001 0.000 1.025 98 A HN 1.598 nan 8.150 nan 0.000 0.524 99 A N -1.171 121.624 122.820 -0.043 0.000 2.582 99 A HA 0.560 4.876 4.320 -0.006 0.000 0.297 99 A C -1.033 176.486 177.584 -0.109 0.000 1.059 99 A CA -0.300 51.693 52.037 -0.072 0.000 0.705 99 A CB 0.358 19.317 19.000 -0.068 0.000 1.279 99 A HN 0.525 nan 8.150 nan 0.000 0.404 100 c N 0.824 119.340 118.600 -0.139 0.000 2.802 100 c HA 0.880 5.446 4.570 -0.006 0.000 0.307 100 c C 0.217 174.171 174.090 -0.226 0.000 1.222 100 c CA -0.754 55.449 56.329 -0.210 0.000 1.580 100 c CB 1.748 44.180 42.510 -0.130 0.000 2.119 100 c HN 1.019 nan 8.230 nan 0.000 0.479 101 R N 0.888 121.075 120.500 -0.521 0.000 2.732 101 R HA 0.742 5.078 4.340 -0.006 0.000 0.278 101 R C -0.167 175.812 176.300 -0.535 0.000 0.976 101 R CA -0.183 55.636 56.100 -0.468 0.000 0.963 101 R CB 1.424 31.370 30.300 -0.589 0.000 1.150 101 R HN 0.971 nan 8.270 nan 0.000 0.478 102 A N 2.187 124.764 122.820 -0.405 0.000 2.304 102 A HA 0.325 4.641 4.320 -0.006 0.000 0.271 102 A C -0.890 176.549 177.584 -0.242 0.000 1.091 102 A CA -0.315 51.336 52.037 -0.644 0.000 0.812 102 A CB 0.197 18.903 19.000 -0.490 0.000 1.056 102 A HN 0.646 nan 8.150 nan 0.000 0.489 103 Y N 0.000 120.281 120.300 -0.033 0.000 2.660 103 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 103 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 103 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 103 Y HN 0.000 nan 8.280 nan 0.000 0.758