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 1occ_1_U DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.918 175.900 0.029 0.000 0.000 11 Y CA 0.000 58.142 58.100 0.071 0.000 0.000 11 Y CB 0.000 38.492 38.460 0.054 0.000 0.000 12 Q N 2.210 121.791 119.800 -0.365 0.000 2.252 12 Q HA 0.226 4.566 4.340 0.000 0.000 0.195 12 Q C -0.041 175.651 176.000 -0.513 0.000 0.974 12 Q CA 1.159 56.793 55.803 -0.282 0.000 0.846 12 Q CB 1.004 29.631 28.738 -0.184 0.000 0.943 12 Q HN 0.655 nan 8.270 nan 0.000 0.516 13 T N -1.175 112.901 114.554 -0.796 0.000 2.802 13 T HA 0.535 4.885 4.350 0.000 0.000 0.311 13 T C -1.747 172.578 174.700 -0.625 0.000 1.405 13 T CA -0.171 61.537 62.100 -0.653 0.000 1.016 13 T CB 1.368 70.098 68.868 -0.231 0.000 1.352 13 T HN 0.245 nan 8.240 nan 0.000 0.498 14 A N 4.229 126.903 122.820 -0.243 0.000 2.566 14 A HA 0.473 4.793 4.320 0.000 0.000 0.245 14 A C -1.821 175.771 177.584 0.012 0.000 1.056 14 A CA -0.366 51.638 52.037 -0.055 0.000 0.757 14 A CB -0.625 18.383 19.000 0.013 0.000 0.979 14 A HN 0.647 nan 8.150 nan 0.000 0.508 15 P HA 0.252 nan 4.420 nan 0.000 0.277 15 P C -0.171 177.265 177.300 0.226 0.000 1.271 15 P CA -0.541 62.668 63.100 0.181 0.000 0.795 15 P CB 0.398 32.246 31.700 0.247 0.000 1.101 16 F N 1.027 121.048 119.950 0.118 0.000 2.572 16 F HA 0.124 4.651 4.527 0.000 0.000 0.370 16 F C 0.268 176.173 175.800 0.174 0.000 1.103 16 F CA 0.356 58.433 58.000 0.128 0.000 1.286 16 F CB -0.037 39.020 39.000 0.095 0.000 1.105 16 F HN 0.098 nan 8.300 nan 0.000 0.583 17 D N 3.837 123.799 120.400 -0.730 0.000 2.440 17 D HA 0.115 4.755 4.640 0.000 0.000 0.239 17 D C 0.902 176.760 176.300 -0.737 0.000 1.084 17 D CA 0.163 53.914 54.000 -0.416 0.000 0.843 17 D CB 1.729 42.590 40.800 0.102 0.000 1.097 17 D HN 0.646 nan 8.370 nan 0.000 0.531 18 S N 4.178 119.592 115.700 -0.475 0.000 2.402 18 S HA -0.257 4.213 4.470 0.000 0.000 0.233 18 S C 1.550 176.032 174.600 -0.197 0.000 1.030 18 S CA 0.824 58.893 58.200 -0.220 0.000 1.003 18 S CB -0.208 63.000 63.200 0.013 0.000 0.813 18 S HN 0.658 nan 8.310 nan 0.000 0.477 19 R N -0.084 120.237 120.500 -0.300 0.000 2.323 19 R HA 0.158 4.498 4.340 0.000 0.000 0.198 19 R C -0.636 175.237 176.300 -0.712 0.000 0.988 19 R CA 0.327 56.128 56.100 -0.499 0.000 1.041 19 R CB -0.510 29.403 30.300 -0.645 0.000 0.926 19 R HN 0.543 nan 8.270 nan 0.000 0.476 20 F N 1.483 121.379 119.950 -0.091 0.000 2.708 20 F HA 0.356 4.883 4.527 0.000 0.000 0.344 20 F C -1.970 173.785 175.800 -0.075 0.000 1.447 20 F CA -2.507 55.467 58.000 -0.044 0.000 1.140 20 F CB 1.950 40.937 39.000 -0.022 0.000 1.657 20 F HN -0.120 nan 8.300 nan 0.000 0.598 21 P HA 0.073 nan 4.420 nan 0.000 0.255 21 P C -0.423 177.046 177.300 0.281 0.000 1.248 21 P CA 0.546 63.814 63.100 0.280 0.000 0.807 21 P CB 0.591 32.467 31.700 0.294 0.000 1.150 22 N N -0.125 118.702 118.700 0.212 0.000 2.531 22 N HA 0.123 4.863 4.740 0.000 0.000 0.290 22 N C 0.991 176.592 175.510 0.151 0.000 1.257 22 N CA -0.641 52.510 53.050 0.168 0.000 0.863 22 N CB 0.810 39.375 38.487 0.130 0.000 1.320 22 N HN -0.174 nan 8.380 nan 0.000 0.538 23 Q N 0.208 120.078 119.800 0.117 0.000 2.290 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 23 Q C -0.001 176.057 176.000 0.096 0.000 0.991 23 Q CA 1.403 57.264 55.803 0.096 0.000 0.893 23 Q CB -0.078 28.704 28.738 0.074 0.000 0.913 23 Q HN 0.457 nan 8.270 nan 0.000 0.428 24 N N -0.190 118.574 118.700 0.107 0.000 2.420 24 N HA 0.011 4.751 4.740 0.000 0.000 0.249 24 N C -0.118 175.466 175.510 0.123 0.000 1.033 24 N CA -0.282 52.833 53.050 0.109 0.000 0.944 24 N CB 0.517 39.066 38.487 0.104 0.000 1.113 24 N HN 0.108 nan 8.380 nan 0.000 0.502 25 Q N 1.736 121.595 119.800 0.098 0.000 2.247 25 Q HA 0.031 4.371 4.340 0.000 0.000 0.211 25 Q C 1.272 177.304 176.000 0.054 0.000 0.861 25 Q CA 0.193 56.026 55.803 0.050 0.000 0.949 25 Q CB 0.444 29.199 28.738 0.028 0.000 1.115 25 Q HN 0.690 nan 8.270 nan 0.000 0.507 26 T N 1.059 115.699 114.554 0.145 0.000 2.620 26 T HA -0.211 4.139 4.350 0.000 0.000 0.267 26 T C 1.786 176.619 174.700 0.221 0.000 1.044 26 T CA 1.282 63.533 62.100 0.251 0.000 1.161 26 T CB 0.022 69.016 68.868 0.210 0.000 0.862 26 T HN 0.217 nan 8.240 nan 0.000 0.438 27 R N 0.701 121.279 120.500 0.130 0.000 2.115 27 R HA 0.011 4.351 4.340 0.000 0.000 0.230 27 R C 2.402 178.600 176.300 -0.170 0.000 1.111 27 R CA 1.101 57.299 56.100 0.165 0.000 0.976 27 R CB -0.752 29.744 30.300 0.328 0.000 0.870 27 R HN 0.576 nan 8.270 nan 0.000 0.445 28 N N -0.109 118.178 118.700 -0.688 0.000 2.043 28 N HA -0.213 4.527 4.740 0.000 0.000 0.193 28 N C 2.142 177.490 175.510 -0.270 0.000 1.037 28 N CA 1.678 54.077 53.050 -1.087 0.000 0.851 28 N CB -0.106 37.930 38.487 -0.752 0.000 1.027 28 N HN 0.247 nan 8.380 nan 0.000 0.422 29 c N 0.806 119.412 118.600 0.010 0.000 2.436 29 c HA -0.128 4.442 4.570 0.000 0.000 0.277 29 c C 2.505 176.821 174.090 0.376 0.000 1.241 29 c CA 0.739 57.212 56.329 0.240 0.000 1.721 29 c CB -1.932 40.785 42.510 0.346 0.000 2.043 29 c HN 0.746 nan 8.230 nan 0.000 0.472 30 W N 1.156 122.584 121.300 0.212 0.000 2.315 30 W HA -0.238 4.422 4.660 0.000 0.000 0.323 30 W C 2.429 178.993 176.519 0.076 0.000 1.233 30 W CA 2.154 59.561 57.345 0.104 0.000 1.267 30 W CB -0.983 28.488 29.460 0.017 0.000 1.160 30 W HN 0.457 nan 8.180 nan 0.000 0.474 31 Q N 1.008 120.844 119.800 0.060 0.000 2.045 31 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 31 Q C 1.836 177.798 176.000 -0.063 0.000 0.991 31 Q CA 2.878 58.669 55.803 -0.020 0.000 0.851 31 Q CB -1.071 27.825 28.738 0.263 0.000 0.911 31 Q HN 0.422 nan 8.270 nan 0.000 0.418 32 N N -1.410 117.323 118.700 0.056 0.000 2.223 32 N HA -0.161 4.579 4.740 0.000 0.000 0.185 32 N C 1.331 176.925 175.510 0.140 0.000 1.016 32 N CA 1.187 54.306 53.050 0.116 0.000 0.863 32 N CB -0.331 38.304 38.487 0.246 0.000 0.983 32 N HN 0.336 nan 8.380 nan 0.000 0.429 33 Y N 1.142 121.390 120.300 -0.087 0.000 2.181 33 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 33 Y C 1.868 177.654 175.900 -0.190 0.000 1.146 33 Y CA 1.280 59.196 58.100 -0.306 0.000 1.164 33 Y CB -0.143 38.138 38.460 -0.298 0.000 0.982 33 Y HN 0.037 nan 8.280 nan 0.000 0.515 34 L N -0.302 120.796 121.223 -0.208 0.000 1.973 34 L HA -0.251 4.089 4.340 0.000 0.000 0.208 34 L C 2.210 178.956 176.870 -0.208 0.000 1.073 34 L CA 1.697 56.359 54.840 -0.296 0.000 0.746 34 L CB -0.693 41.085 42.059 -0.468 0.000 0.891 34 L HN 0.194 nan 8.230 nan 0.000 0.433 35 D N -0.241 120.009 120.400 -0.251 0.000 2.154 35 D HA -0.295 4.345 4.640 0.000 0.000 0.190 35 D C 1.790 177.922 176.300 -0.280 0.000 1.003 35 D CA 1.708 55.474 54.000 -0.389 0.000 0.849 35 D CB -0.443 39.888 40.800 -0.782 0.000 0.942 35 D HN 0.234 nan 8.370 nan 0.000 0.446 36 F N 1.571 121.385 119.950 -0.226 0.000 2.026 36 F HA -0.249 4.278 4.527 0.000 0.000 0.296 36 F C 2.520 178.209 175.800 -0.186 0.000 1.133 36 F CA 1.829 59.811 58.000 -0.031 0.000 1.188 36 F CB -0.670 38.360 39.000 0.050 0.000 0.968 36 F HN 0.117 nan 8.300 nan 0.000 0.476 37 H N 0.425 119.217 119.070 -0.462 0.000 2.457 37 H HA -0.081 4.475 4.556 0.000 0.000 0.297 37 H C 2.358 177.440 175.328 -0.410 0.000 1.092 37 H CA 1.594 57.294 56.048 -0.580 0.000 1.309 37 H CB -0.176 29.287 29.762 -0.498 0.000 1.382 37 H HN 0.396 nan 8.280 nan 0.000 0.535 38 R N -0.187 120.189 120.500 -0.207 0.000 2.073 38 R HA -0.077 4.263 4.340 0.000 0.000 0.229 38 R C 2.731 178.939 176.300 -0.155 0.000 1.120 38 R CA 1.007 57.017 56.100 -0.150 0.000 0.967 38 R CB -0.626 29.602 30.300 -0.120 0.000 0.862 38 R HN 0.263 nan 8.270 nan 0.000 0.436 39 c N 1.365 119.863 118.600 -0.169 0.000 2.453 39 c HA -0.078 4.492 4.570 0.000 0.000 0.277 39 c C 2.553 176.531 174.090 -0.188 0.000 1.262 39 c CA 0.891 57.158 56.329 -0.103 0.000 1.718 39 c CB -0.684 41.849 42.510 0.038 0.000 2.031 39 c HN 0.525 nan 8.230 nan 0.000 0.480 40 E N 0.594 120.556 120.200 -0.397 0.000 2.033 40 E HA -0.318 4.032 4.350 0.000 0.000 0.199 40 E C 2.283 178.746 176.600 -0.229 0.000 1.011 40 E CA 1.777 57.927 56.400 -0.417 0.000 0.815 40 E CB -0.348 28.888 29.700 -0.774 0.000 0.755 40 E HN 0.656 nan 8.360 nan 0.000 0.451 41 K N -0.216 120.061 120.400 -0.205 0.000 2.074 41 K HA -0.234 4.086 4.320 0.000 0.000 0.209 41 K C 2.017 178.566 176.600 -0.085 0.000 1.048 41 K CA 1.326 57.542 56.287 -0.119 0.000 0.926 41 K CB -0.201 32.241 32.500 -0.096 0.000 0.713 41 K HN 0.214 nan 8.250 nan 0.000 0.444 42 A N 0.967 123.737 122.820 -0.083 0.000 1.841 42 A HA -0.169 4.151 4.320 0.000 0.000 0.214 42 A C 2.026 179.582 177.584 -0.047 0.000 1.195 42 A CA 1.633 53.638 52.037 -0.054 0.000 0.611 42 A CB -0.423 18.551 19.000 -0.042 0.000 0.835 42 A HN 0.242 nan 8.150 nan 0.000 0.443 43 M N 0.220 119.788 119.600 -0.054 0.000 2.337 43 M HA -0.110 4.370 4.480 0.000 0.000 0.261 43 M C 1.992 178.268 176.300 -0.039 0.000 1.067 43 M CA 1.795 57.071 55.300 -0.041 0.000 1.074 43 M CB -2.097 30.477 32.600 -0.043 0.000 1.395 43 M HN 0.459 nan 8.290 nan 0.000 0.431 44 T N 0.981 115.504 114.554 -0.051 0.000 2.706 44 T HA 0.091 4.441 4.350 0.000 0.000 0.255 44 T C 1.093 175.775 174.700 -0.030 0.000 1.048 44 T CA 1.288 63.364 62.100 -0.041 0.000 1.153 44 T CB -0.227 68.611 68.868 -0.050 0.000 0.865 44 T HN 0.471 nan 8.240 nan 0.000 0.414 45 A N 1.479 124.279 122.820 -0.032 0.000 3.077 45 A HA 0.415 4.735 4.320 0.000 0.000 0.255 45 A C 1.185 178.757 177.584 -0.020 0.000 1.728 45 A CA 0.217 52.240 52.037 -0.023 0.000 1.383 45 A CB -0.596 18.389 19.000 -0.024 0.000 1.097 45 A HN 0.489 nan 8.150 nan 0.000 0.634 46 K N -0.848 119.541 120.400 -0.018 0.000 1.615 46 K HA 0.084 4.404 4.320 0.000 0.000 0.100 46 K C 1.160 177.752 176.600 -0.012 0.000 2.253 46 K CA 1.140 57.418 56.287 -0.014 0.000 1.055 46 K CB -0.950 31.541 32.500 -0.015 0.000 2.464 46 K HN 1.402 nan 8.250 nan 0.000 0.379 47 G N 0.710 109.501 108.800 -0.015 0.000 4.430 47 G HA2 -0.405 3.555 3.960 0.000 0.000 0.332 47 G HA3 -0.405 3.555 3.960 0.000 0.000 0.332 47 G C 0.899 175.793 174.900 -0.011 0.000 1.338 47 G CA 1.518 46.611 45.100 -0.012 0.000 1.024 47 G HN 1.335 nan 8.290 nan 0.000 0.750 48 G N 0.614 109.409 108.800 -0.009 0.000 2.341 48 G HA2 0.033 3.993 3.960 0.000 0.000 0.292 48 G HA3 0.033 3.993 3.960 0.000 0.000 0.292 48 G C 0.430 175.326 174.900 -0.007 0.000 1.021 48 G CA 1.375 46.471 45.100 -0.007 0.000 0.905 48 G HN 2.155 nan 8.290 nan 0.000 0.508 49 D N -2.824 117.572 120.400 -0.006 0.000 2.835 49 D HA -0.280 4.360 4.640 0.000 0.000 0.230 49 D C 1.349 177.645 176.300 -0.006 0.000 1.130 49 D CA 1.608 55.604 54.000 -0.005 0.000 0.738 49 D CB -1.980 38.817 40.800 -0.004 0.000 1.090 49 D HN 2.015 nan 8.370 nan 0.000 0.433 50 V N -2.682 117.227 119.914 -0.008 0.000 4.931 50 V HA -0.357 3.763 4.120 0.000 0.000 0.254 50 V C 0.969 177.058 176.094 -0.008 0.000 0.620 50 V CA 1.179 63.472 62.300 -0.011 0.000 0.715 50 V CB -2.825 28.993 31.823 -0.010 0.000 0.589 50 V HN 0.608 nan 8.190 nan 0.000 0.982 51 S N -0.649 115.047 115.700 -0.007 0.000 2.549 51 S HA 0.495 4.965 4.470 0.000 0.000 0.278 51 S C 0.217 174.817 174.600 0.001 0.000 1.344 51 S CA -0.052 58.147 58.200 -0.002 0.000 1.025 51 S CB 1.526 64.724 63.200 -0.002 0.000 0.851 51 S HN 2.212 nan 8.310 nan 0.000 0.530 52 V N -2.224 117.698 119.914 0.013 0.000 2.623 52 V HA 0.478 4.598 4.120 0.000 0.000 0.304 52 V C 0.028 176.158 176.094 0.060 0.000 1.054 52 V CA -1.356 60.963 62.300 0.032 0.000 0.882 52 V CB 0.568 32.416 31.823 0.042 0.000 1.002 52 V HN 1.212 nan 8.190 nan 0.000 0.424 53 c N 1.311 119.971 118.600 0.101 0.000 3.025 53 c HA 0.418 4.988 4.570 0.000 0.000 0.547 53 c C 1.495 175.745 174.090 0.267 0.000 1.058 53 c CA -0.161 56.267 56.329 0.166 0.000 1.164 53 c CB -1.877 40.782 42.510 0.248 0.000 1.405 53 c HN 1.084 nan 8.230 nan 0.000 0.610 54 E N 1.693 121.972 120.200 0.132 0.000 2.072 54 E HA -0.144 4.206 4.350 0.000 0.000 0.191 54 E C 1.870 178.444 176.600 -0.043 0.000 0.985 54 E CA 1.309 57.732 56.400 0.038 0.000 0.801 54 E CB -0.279 29.411 29.700 -0.017 0.000 0.750 54 E HN 0.839 nan 8.360 nan 0.000 0.452 55 W N 0.405 121.576 121.300 -0.215 0.000 2.290 55 W HA -0.362 4.298 4.660 0.000 0.000 0.323 55 W C 1.267 177.680 176.519 -0.176 0.000 1.260 55 W CA 2.008 59.191 57.345 -0.270 0.000 1.266 55 W CB -0.669 28.567 29.460 -0.374 0.000 1.149 55 W HN 0.197 nan 8.180 nan 0.000 0.482 56 Y N 0.356 120.705 120.300 0.082 0.000 2.207 56 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 56 Y C 2.824 178.632 175.900 -0.152 0.000 1.156 56 Y CA 2.103 60.225 58.100 0.036 0.000 1.182 56 Y CB -1.469 37.185 38.460 0.324 0.000 0.979 56 Y HN 0.032 nan 8.280 nan 0.000 0.521 57 R N -0.143 120.195 120.500 -0.269 0.000 2.115 57 R HA -0.091 4.249 4.340 0.000 0.000 0.226 57 R C 2.279 178.082 176.300 -0.828 0.000 1.100 57 R CA 0.552 56.116 56.100 -0.893 0.000 0.980 57 R CB 0.136 29.649 30.300 -1.312 0.000 0.875 57 R HN 0.071 nan 8.270 nan 0.000 0.445 58 R N 0.090 120.183 120.500 -0.678 0.000 2.073 58 R HA -0.079 4.261 4.340 0.000 0.000 0.234 58 R C 2.226 178.176 176.300 -0.584 0.000 1.134 58 R CA 1.094 56.730 56.100 -0.773 0.000 0.952 58 R CB -1.005 28.583 30.300 -1.187 0.000 0.850 58 R HN 0.125 nan 8.270 nan 0.000 0.433 59 V N 1.301 120.880 119.914 -0.558 0.000 2.237 59 V HA -0.290 3.830 4.120 0.000 0.000 0.245 59 V C 2.321 178.372 176.094 -0.072 0.000 1.046 59 V CA 2.151 64.289 62.300 -0.271 0.000 1.007 59 V CB -0.920 30.724 31.823 -0.299 0.000 0.638 59 V HN 0.371 nan 8.190 nan 0.000 0.445 60 Y N 0.926 121.180 120.300 -0.076 0.000 2.315 60 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 60 Y C 2.228 178.139 175.900 0.019 0.000 1.154 60 Y CA 1.478 59.603 58.100 0.042 0.000 1.229 60 Y CB -0.654 37.907 38.460 0.169 0.000 0.980 60 Y HN 0.036 nan 8.280 nan 0.000 0.540 61 K N 0.642 120.839 120.400 -0.340 0.000 2.103 61 K HA -0.034 4.286 4.320 0.000 0.000 0.204 61 K C 2.185 178.722 176.600 -0.106 0.000 1.052 61 K CA 1.124 57.246 56.287 -0.275 0.000 0.945 61 K CB -0.282 31.941 32.500 -0.462 0.000 0.722 61 K HN 0.470 nan 8.250 nan 0.000 0.443 62 S N 1.496 117.143 115.700 -0.088 0.000 2.338 62 S HA -0.053 4.417 4.470 0.000 0.000 0.218 62 S C 2.057 176.639 174.600 -0.031 0.000 1.032 62 S CA 1.103 59.283 58.200 -0.033 0.000 0.999 62 S CB -0.220 62.994 63.200 0.023 0.000 0.905 62 S HN 0.202 nan 8.310 nan 0.000 0.439 63 L N 0.643 121.862 121.223 -0.007 0.000 2.131 63 L HA 0.075 4.415 4.340 0.000 0.000 0.206 63 L C 0.617 177.451 176.870 -0.060 0.000 1.087 63 L CA 0.079 54.907 54.840 -0.020 0.000 0.767 63 L CB -0.569 41.497 42.059 0.011 0.000 0.917 63 L HN 0.273 nan 8.230 nan 0.000 0.441 64 c N 2.283 120.888 118.600 0.008 0.000 2.499 64 c HA 0.291 4.861 4.570 0.000 0.000 0.386 64 c C -1.611 172.328 174.090 -0.251 0.000 1.293 64 c CA -1.504 54.778 56.329 -0.079 0.000 1.884 64 c CB -0.117 42.482 42.510 0.148 0.000 2.509 64 c HN 0.169 nan 8.230 nan 0.000 0.566 65 P HA 0.121 nan 4.420 nan 0.000 0.269 65 P C 0.801 177.886 177.300 -0.358 0.000 1.209 65 P CA -0.022 62.763 63.100 -0.524 0.000 0.776 65 P CB 0.669 31.851 31.700 -0.863 0.000 0.876 66 I N 2.300 122.748 120.570 -0.203 0.000 2.091 66 I HA -0.371 3.799 4.170 0.000 0.000 0.240 66 I C 2.521 178.581 176.117 -0.095 0.000 1.046 66 I CA 2.298 63.535 61.300 -0.105 0.000 1.306 66 I CB -1.253 36.705 38.000 -0.070 0.000 1.018 66 I HN 0.375 nan 8.210 nan 0.000 0.404 67 S N -0.747 114.898 115.700 -0.091 0.000 2.407 67 S HA -0.243 4.227 4.470 0.000 0.000 0.235 67 S C 1.606 176.212 174.600 0.009 0.000 1.036 67 S CA 1.551 59.746 58.200 -0.010 0.000 1.013 67 S CB -0.594 62.636 63.200 0.050 0.000 0.820 67 S HN 0.438 nan 8.310 nan 0.000 0.476 68 W N 1.410 122.440 121.300 -0.451 0.000 2.408 68 W HA 0.084 4.744 4.660 0.000 0.000 0.311 68 W C 2.446 178.268 176.519 -1.161 0.000 1.190 68 W CA -0.532 56.247 57.345 -0.944 0.000 1.321 68 W CB -1.571 27.238 29.460 -1.085 0.000 1.143 68 W HN 0.069 nan 8.180 nan 0.000 0.501 69 V N 0.830 120.483 119.914 -0.434 0.000 2.252 69 V HA -0.369 3.751 4.120 0.000 0.000 0.249 69 V C 2.306 178.417 176.094 0.028 0.000 1.056 69 V CA 2.465 64.700 62.300 -0.108 0.000 1.022 69 V CB -1.588 30.354 31.823 0.198 0.000 0.641 69 V HN 0.096 nan 8.190 nan 0.000 0.445 70 S N 0.930 116.633 115.700 0.004 0.000 2.365 70 S HA -0.292 4.178 4.470 0.000 0.000 0.221 70 S C 2.213 176.847 174.600 0.058 0.000 1.037 70 S CA 2.439 60.669 58.200 0.049 0.000 1.060 70 S CB -1.038 62.176 63.200 0.024 0.000 0.974 70 S HN 0.866 nan 8.310 nan 0.000 0.427 71 T N -0.534 114.016 114.554 -0.006 0.000 2.737 71 T HA -0.180 4.170 4.350 0.000 0.000 0.269 71 T C 1.479 176.314 174.700 0.226 0.000 1.040 71 T CA 1.405 63.539 62.100 0.057 0.000 1.142 71 T CB -0.643 68.224 68.868 -0.002 0.000 0.861 71 T HN 0.420 nan 8.240 nan 0.000 0.456 72 W N 2.281 123.637 121.300 0.093 0.000 2.355 72 W HA 0.073 4.733 4.660 0.000 0.000 0.309 72 W C 2.095 178.652 176.519 0.064 0.000 1.206 72 W CA 0.220 57.643 57.345 0.129 0.000 1.284 72 W CB -1.232 28.146 29.460 -0.137 0.000 1.145 72 W HN 0.305 nan 8.180 nan 0.000 0.502 73 D N 0.240 120.830 120.400 0.317 0.000 2.104 73 D HA -0.180 4.460 4.640 0.000 0.000 0.194 73 D C 1.502 177.876 176.300 0.122 0.000 0.994 73 D CA 1.898 56.001 54.000 0.172 0.000 0.830 73 D CB -0.667 40.248 40.800 0.192 0.000 0.959 73 D HN 0.074 nan 8.370 nan 0.000 0.452 74 D N -0.006 120.478 120.400 0.141 0.000 2.123 74 D HA -0.126 4.514 4.640 0.000 0.000 0.196 74 D C 2.153 178.533 176.300 0.133 0.000 0.992 74 D CA 0.847 54.917 54.000 0.116 0.000 0.833 74 D CB -0.058 40.806 40.800 0.106 0.000 0.954 74 D HN -0.037 nan 8.370 nan 0.000 0.455 75 R N 0.361 120.984 120.500 0.205 0.000 2.091 75 R HA 0.053 4.393 4.340 0.000 0.000 0.238 75 R C 2.221 178.648 176.300 0.212 0.000 1.136 75 R CA 0.995 57.246 56.100 0.251 0.000 0.959 75 R CB -0.296 30.266 30.300 0.436 0.000 0.856 75 R HN 0.184 nan 8.270 nan 0.000 0.437 76 R N -0.439 120.133 120.500 0.119 0.000 2.120 76 R HA -0.007 4.333 4.340 0.000 0.000 0.234 76 R C 2.070 178.385 176.300 0.024 0.000 1.123 76 R CA 1.179 57.271 56.100 -0.013 0.000 0.975 76 R CB -0.293 29.855 30.300 -0.253 0.000 0.866 76 R HN 0.232 nan 8.270 nan 0.000 0.446 77 A N 2.051 124.899 122.820 0.046 0.000 1.832 77 A HA -0.203 4.117 4.320 0.000 0.000 0.214 77 A C 1.922 179.537 177.584 0.051 0.000 1.200 77 A CA 1.582 53.647 52.037 0.045 0.000 0.610 77 A CB -0.457 18.575 19.000 0.053 0.000 0.842 77 A HN 0.509 nan 8.150 nan 0.000 0.444 78 E N -0.949 119.290 120.200 0.064 0.000 2.511 78 E HA 0.278 4.628 4.350 0.000 0.000 0.196 78 E C 0.957 177.595 176.600 0.062 0.000 1.066 78 E CA 0.528 56.963 56.400 0.058 0.000 0.871 78 E CB -0.515 29.221 29.700 0.059 0.000 0.863 78 E HN 0.949 nan 8.360 nan 0.000 0.520 79 G N 1.459 110.306 108.800 0.078 0.000 2.160 79 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 79 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 79 G C 0.669 175.626 174.900 0.095 0.000 1.022 79 G CA 0.679 45.829 45.100 0.084 0.000 0.741 79 G HN 0.505 nan 8.290 nan 0.000 0.508 80 T N -2.684 111.941 114.554 0.119 0.000 3.174 80 T HA 0.506 4.856 4.350 0.000 0.000 0.269 80 T C 0.436 175.214 174.700 0.131 0.000 1.017 80 T CA -0.305 61.853 62.100 0.097 0.000 0.899 80 T CB 0.136 69.049 68.868 0.075 0.000 1.077 80 T HN 0.732 nan 8.240 nan 0.000 0.552 81 F N 4.982 124.949 119.950 0.027 0.000 2.471 81 F HA 0.373 4.900 4.527 0.000 0.000 0.365 81 F C -1.018 174.790 175.800 0.012 0.000 1.095 81 F CA -2.571 55.445 58.000 0.026 0.000 1.174 81 F CB 1.337 40.348 39.000 0.018 0.000 1.105 81 F HN -0.056 nan 8.300 nan 0.000 0.535 82 P HA 0.026 nan 4.420 nan 0.000 0.226 82 P C 0.506 177.582 177.300 -0.373 0.000 1.153 82 P CA 0.474 63.349 63.100 -0.375 0.000 0.777 82 P CB 0.031 31.521 31.700 -0.350 0.000 0.794 83 G N 0.590 108.968 108.800 -0.703 0.000 2.476 83 G HA2 0.327 4.287 3.960 0.000 0.000 0.286 83 G HA3 0.327 4.287 3.960 0.000 0.000 0.286 83 G C -0.763 174.156 174.900 0.032 0.000 1.177 83 G CA -0.292 44.692 45.100 -0.193 0.000 0.870 83 G HN -0.119 nan 8.290 nan 0.000 0.528 84 K N 0.709 121.144 120.400 0.059 0.000 2.264 84 K HA 0.486 4.806 4.320 0.000 0.000 0.277 84 K C 0.030 176.660 176.600 0.050 0.000 1.067 84 K CA -0.188 56.134 56.287 0.058 0.000 0.900 84 K CB 0.532 33.049 32.500 0.029 0.000 1.124 84 K HN 0.364 nan 8.250 nan 0.000 0.469 85 I N 0.000 120.607 120.570 0.062 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.303 61.300 0.005 0.000 1.566 85 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494