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 1hc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD VFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 1 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.105 176.117 -0.021 0.000 0.000 1 I CA 0.000 61.295 61.300 -0.009 0.000 0.000 1 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 2 V N 5.370 125.260 119.914 -0.039 0.000 2.417 2 V HA 0.567 4.686 4.120 -0.001 0.000 0.291 2 V C -0.470 175.564 176.094 -0.100 0.000 1.024 2 V CA -0.259 62.002 62.300 -0.066 0.000 0.861 2 V CB 1.221 32.997 31.823 -0.078 0.000 0.985 2 V HN 0.775 nan 8.190 nan 0.000 0.436 3 c N 3.523 122.059 118.600 -0.108 0.000 2.889 3 c HA 0.558 5.127 4.570 -0.001 0.000 0.307 3 c C -0.048 173.948 174.090 -0.157 0.000 1.251 3 c CA -0.967 55.285 56.329 -0.129 0.000 1.593 3 c CB 1.625 44.095 42.510 -0.067 0.000 2.104 3 c HN 0.813 nan 8.230 nan 0.000 0.476 4 H N 0.676 119.711 119.070 -0.057 0.000 2.707 4 H HA 0.384 4.940 4.556 -0.001 0.000 0.359 4 H C 0.131 175.406 175.328 -0.088 0.000 1.113 4 H CA 0.845 56.860 56.048 -0.055 0.000 1.422 4 H CB 1.379 31.115 29.762 -0.045 0.000 1.443 4 H HN 0.675 nan 8.280 nan 0.000 0.591 5 T N 0.273 114.866 114.554 0.064 0.000 2.916 5 T HA 0.171 4.520 4.350 -0.001 0.000 0.298 5 T C 0.747 175.455 174.700 0.013 0.000 1.031 5 T CA -0.645 61.454 62.100 -0.002 0.000 0.993 5 T CB 0.716 69.582 68.868 -0.003 0.000 1.045 5 T HN 0.672 nan 8.240 nan 0.000 0.454 6 T N 1.503 116.054 114.554 -0.005 0.000 3.144 6 T HA 0.326 4.675 4.350 -0.001 0.000 0.249 6 T C 1.893 176.606 174.700 0.023 0.000 1.089 6 T CA 0.326 62.432 62.100 0.010 0.000 0.989 6 T CB -0.023 68.842 68.868 -0.004 0.000 0.992 6 T HN 0.615 nan 8.240 nan 0.000 0.540 7 A N 1.925 124.761 122.820 0.026 0.000 2.119 7 A HA 0.237 4.556 4.320 -0.001 0.000 0.217 7 A C 1.597 179.196 177.584 0.025 0.000 1.153 7 A CA 0.828 52.885 52.037 0.032 0.000 0.692 7 A CB -0.599 18.422 19.000 0.035 0.000 0.799 7 A HN 0.671 nan 8.150 nan 0.000 0.458 8 T N -3.658 110.909 114.554 0.022 0.000 2.950 8 T HA 0.602 4.952 4.350 -0.001 0.000 0.288 8 T C -0.362 174.348 174.700 0.016 0.000 1.035 8 T CA -0.206 61.905 62.100 0.018 0.000 1.028 8 T CB 1.724 70.602 68.868 0.018 0.000 1.109 8 T HN 0.188 nan 8.240 nan 0.000 0.514 9 S N 2.019 117.725 115.700 0.010 0.000 2.779 9 S HA 0.571 5.041 4.470 -0.001 0.000 0.293 9 S C -2.316 172.285 174.600 0.002 0.000 1.150 9 S CA -1.032 57.171 58.200 0.005 0.000 1.057 9 S CB 0.155 63.356 63.200 0.001 0.000 1.021 9 S HN 0.891 nan 8.310 nan 0.000 0.485 10 P HA 0.396 nan 4.420 nan 0.000 0.275 10 P C -0.187 177.120 177.300 0.013 0.000 1.266 10 P CA -0.648 62.452 63.100 -0.001 0.000 0.793 10 P CB 0.464 32.158 31.700 -0.009 0.000 1.074 11 I N 0.288 120.868 120.570 0.017 0.000 2.752 11 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 11 I C 1.198 177.353 176.117 0.064 0.000 1.197 11 I CA 0.965 62.289 61.300 0.041 0.000 1.432 11 I CB 0.236 38.260 38.000 0.041 0.000 1.359 11 I HN 0.394 nan 8.210 nan 0.000 0.571 12 S N 4.096 119.842 115.700 0.077 0.000 2.806 12 S HA 0.854 5.324 4.470 -0.001 0.000 0.306 12 S C -1.001 173.637 174.600 0.064 0.000 1.167 12 S CA -0.523 57.721 58.200 0.074 0.000 0.847 12 S CB 1.692 64.911 63.200 0.032 0.000 1.216 12 S HN 0.666 nan 8.310 nan 0.000 0.532 13 A N 0.841 123.660 122.820 -0.003 0.000 2.324 13 A HA 0.807 5.127 4.320 -0.001 0.000 0.330 13 A C -0.725 176.827 177.584 -0.052 0.000 1.165 13 A CA -0.587 51.401 52.037 -0.082 0.000 0.813 13 A CB 1.193 20.095 19.000 -0.163 0.000 1.197 13 A HN 0.909 nan 8.150 nan 0.000 0.484 14 V N 1.595 121.475 119.914 -0.055 0.000 2.914 14 V HA 0.664 4.784 4.120 -0.001 0.000 0.314 14 V C -0.098 175.975 176.094 -0.035 0.000 1.084 14 V CA -0.326 61.955 62.300 -0.032 0.000 0.963 14 V CB 2.482 34.297 31.823 -0.015 0.000 1.025 14 V HN 0.934 nan 8.190 nan 0.000 0.432 15 T N 4.964 119.505 114.554 -0.022 0.000 2.743 15 T HA 0.315 4.665 4.350 -0.001 0.000 0.293 15 T C -0.027 174.669 174.700 -0.007 0.000 0.945 15 T CA -0.115 61.974 62.100 -0.018 0.000 1.030 15 T CB 0.126 68.986 68.868 -0.013 0.000 0.912 15 T HN 0.863 nan 8.240 nan 0.000 0.483 16 c N 5.795 124.393 118.600 -0.003 0.000 2.657 16 c HA 0.297 4.867 4.570 -0.001 0.000 0.404 16 c C -1.505 172.593 174.090 0.013 0.000 1.291 16 c CA -1.222 55.114 56.329 0.011 0.000 2.218 16 c CB -0.494 42.028 42.510 0.019 0.000 2.687 16 c HN 0.654 nan 8.230 nan 0.000 0.634 17 P HA 0.161 nan 4.420 nan 0.000 0.270 17 P C -2.383 174.925 177.300 0.015 0.000 1.223 17 P CA -0.640 62.470 63.100 0.016 0.000 0.785 17 P CB -0.251 31.461 31.700 0.020 0.000 0.923 18 P HA 0.011 nan 4.420 nan 0.000 0.268 18 P C 0.810 178.117 177.300 0.012 0.000 1.204 18 P CA 0.839 63.944 63.100 0.010 0.000 0.768 18 P CB 0.322 32.027 31.700 0.007 0.000 0.842 19 G N 2.450 111.257 108.800 0.012 0.000 2.234 19 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.235 19 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.235 19 G C -0.012 174.899 174.900 0.017 0.000 0.997 19 G CA -0.272 44.835 45.100 0.012 0.000 0.623 19 G HN 0.593 nan 8.290 nan 0.000 0.514 20 E N 1.327 121.540 120.200 0.022 0.000 2.042 20 E HA 0.320 4.670 4.350 -0.001 0.000 0.260 20 E C -0.066 176.553 176.600 0.031 0.000 0.975 20 E CA -0.526 55.893 56.400 0.032 0.000 0.799 20 E CB 0.262 29.987 29.700 0.041 0.000 1.131 20 E HN 0.312 nan 8.360 nan 0.000 0.423 21 N N 2.984 121.702 118.700 0.029 0.000 2.238 21 N HA 0.171 4.910 4.740 -0.001 0.000 0.222 21 N C -0.408 175.122 175.510 0.033 0.000 1.133 21 N CA 0.214 53.279 53.050 0.025 0.000 0.854 21 N CB 0.934 39.432 38.487 0.018 0.000 1.041 21 N HN 0.327 nan 8.380 nan 0.000 0.510 22 L N -0.105 121.148 121.223 0.050 0.000 2.354 22 L HA 0.553 4.892 4.340 -0.001 0.000 0.264 22 L C -0.507 176.416 176.870 0.088 0.000 1.008 22 L CA -0.843 54.036 54.840 0.065 0.000 0.819 22 L CB 2.457 44.561 42.059 0.076 0.000 1.339 22 L HN -0.105 nan 8.230 nan 0.000 0.420 23 c N 0.601 119.251 118.600 0.083 0.000 2.470 23 c HA 0.777 5.346 4.570 -0.001 0.000 0.341 23 c C -0.664 173.510 174.090 0.140 0.000 1.190 23 c CA -0.662 55.706 56.329 0.066 0.000 1.904 23 c CB 1.211 43.733 42.510 0.021 0.000 2.354 23 c HN 0.698 nan 8.230 nan 0.000 0.509 24 Y N -0.134 120.194 120.300 0.047 0.000 2.562 24 Y HA 0.804 5.353 4.550 -0.000 0.000 0.345 24 Y C -0.767 175.166 175.900 0.055 0.000 1.045 24 Y CA -1.321 56.807 58.100 0.048 0.000 1.028 24 Y CB 1.054 39.541 38.460 0.045 0.000 1.297 24 Y HN 0.700 nan 8.280 nan 0.000 0.463 25 R N 3.315 123.947 120.500 0.220 0.000 2.532 25 R HA 0.507 4.847 4.340 -0.001 0.000 0.297 25 R C -1.856 174.610 176.300 0.278 0.000 0.984 25 R CA -0.834 55.342 56.100 0.127 0.000 0.884 25 R CB 1.555 31.877 30.300 0.037 0.000 1.182 25 R HN 0.923 nan 8.270 nan 0.000 0.442 26 K N 5.443 126.041 120.400 0.330 0.000 2.345 26 K HA 0.453 4.773 4.320 -0.001 0.000 0.255 26 K C -1.210 175.568 176.600 0.295 0.000 0.934 26 K CA -0.564 55.941 56.287 0.364 0.000 0.801 26 K CB 1.439 34.233 32.500 0.490 0.000 1.137 26 K HN 0.548 nan 8.250 nan 0.000 0.424 27 M N 4.152 123.917 119.600 0.276 0.000 2.457 27 M HA 0.533 5.012 4.480 -0.001 0.000 0.300 27 M C -1.582 174.907 176.300 0.314 0.000 1.141 27 M CA -0.767 54.603 55.300 0.118 0.000 0.901 27 M CB 1.795 34.396 32.600 0.002 0.000 1.687 27 M HN 0.762 nan 8.290 nan 0.000 0.449 28 W N 0.908 122.231 121.300 0.039 0.000 3.066 28 W HA 0.713 5.373 4.660 0.000 0.000 0.330 28 W C -2.293 174.256 176.519 0.050 0.000 1.253 28 W CA -0.900 56.477 57.345 0.053 0.000 1.187 28 W CB 0.258 29.754 29.460 0.061 0.000 1.434 28 W HN 0.554 nan 8.180 nan 0.000 0.572 29 c N 3.808 122.561 118.600 0.255 0.000 2.452 29 c HA 0.530 5.099 4.570 -0.001 0.000 0.379 29 c C 0.456 174.679 174.090 0.222 0.000 1.275 29 c CA 0.290 56.701 56.329 0.136 0.000 2.056 29 c CB -0.478 42.099 42.510 0.113 0.000 2.506 29 c HN 0.637 nan 8.230 nan 0.000 0.560 30 D N 1.233 121.709 120.400 0.128 0.000 2.723 30 D HA 0.212 4.851 4.640 -0.001 0.000 0.247 30 D C 1.135 177.463 176.300 0.047 0.000 1.134 30 D CA -0.313 53.780 54.000 0.155 0.000 1.099 30 D CB -0.013 40.911 40.800 0.207 0.000 1.287 30 D HN 0.324 nan 8.370 nan 0.000 0.634 31 V N -1.606 118.271 119.914 -0.061 0.000 2.469 31 V HA -0.089 4.031 4.120 -0.001 0.000 0.251 31 V C 1.475 177.387 176.094 -0.303 0.000 1.064 31 V CA 1.276 63.423 62.300 -0.255 0.000 1.066 31 V CB -1.208 30.334 31.823 -0.470 0.000 0.667 31 V HN 0.422 nan 8.190 nan 0.000 0.461 32 F N -1.175 118.774 119.950 -0.001 0.000 2.731 32 F HA 0.294 4.821 4.527 -0.001 0.000 0.304 32 F C 2.394 178.182 175.800 -0.020 0.000 1.133 32 F CA 0.428 58.421 58.000 -0.012 0.000 1.380 32 F CB -1.026 37.963 39.000 -0.018 0.000 1.079 32 F HN 0.188 nan 8.300 nan 0.000 0.550 33 c N 0.499 119.165 118.600 0.110 0.000 2.401 33 c HA -0.241 4.328 4.570 -0.001 0.000 0.276 33 c C 3.175 177.296 174.090 0.052 0.000 1.233 33 c CA 2.115 58.482 56.329 0.063 0.000 1.753 33 c CB -1.126 41.407 42.510 0.039 0.000 2.029 33 c HN 0.654 nan 8.230 nan 0.000 0.478 34 S N 0.620 116.348 115.700 0.046 0.000 2.400 34 S HA -0.159 4.311 4.470 -0.001 0.000 0.232 34 S C 1.689 176.316 174.600 0.044 0.000 1.025 34 S CA 2.064 60.285 58.200 0.035 0.000 0.993 34 S CB -0.583 62.630 63.200 0.022 0.000 0.808 34 S HN 0.832 nan 8.310 nan 0.000 0.478 35 S N 1.483 117.226 115.700 0.072 0.000 2.502 35 S HA 0.259 4.728 4.470 -0.001 0.000 0.228 35 S C 1.795 176.424 174.600 0.048 0.000 1.061 35 S CA -0.423 57.816 58.200 0.065 0.000 0.935 35 S CB -0.253 63.002 63.200 0.092 0.000 0.809 35 S HN 0.516 nan 8.310 nan 0.000 0.510 36 R N 1.342 121.879 120.500 0.061 0.000 2.308 36 R HA 0.457 4.796 4.340 -0.001 0.000 0.202 36 R C 1.178 177.480 176.300 0.002 0.000 0.898 36 R CA 0.388 56.497 56.100 0.015 0.000 1.046 36 R CB 0.223 30.512 30.300 -0.019 0.000 1.026 36 R HN 0.549 nan 8.270 nan 0.000 0.512 37 G N 1.855 110.663 108.800 0.014 0.000 2.698 37 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.225 37 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.225 37 G C -1.003 173.874 174.900 -0.037 0.000 1.345 37 G CA -0.805 44.290 45.100 -0.007 0.000 0.871 37 G HN 0.139 nan 8.290 nan 0.000 0.540 38 K N -0.602 119.756 120.400 -0.070 0.000 2.258 38 K HA 0.476 4.796 4.320 -0.001 0.000 0.264 38 K C 0.772 177.210 176.600 -0.270 0.000 1.007 38 K CA -0.546 55.656 56.287 -0.142 0.000 0.941 38 K CB 1.176 33.612 32.500 -0.107 0.000 0.966 38 K HN 0.463 nan 8.250 nan 0.000 0.480 39 V N 2.314 121.934 119.914 -0.490 0.000 2.843 39 V HA 0.032 4.152 4.120 -0.001 0.000 0.305 39 V C 0.064 175.761 176.094 -0.663 0.000 1.065 39 V CA -0.187 61.701 62.300 -0.687 0.000 1.116 39 V CB 1.132 32.182 31.823 -1.289 0.000 0.968 39 V HN 0.398 nan 8.190 nan 0.000 0.487 40 V N 4.318 123.940 119.914 -0.486 0.000 2.487 40 V HA 0.472 4.592 4.120 -0.001 0.000 0.298 40 V C -0.206 175.750 176.094 -0.231 0.000 1.028 40 V CA -0.542 61.543 62.300 -0.360 0.000 0.860 40 V CB 1.642 33.201 31.823 -0.439 0.000 0.991 40 V HN 0.976 nan 8.190 nan 0.000 0.427 41 E N 4.871 125.023 120.200 -0.080 0.000 2.234 41 E HA 0.735 5.084 4.350 -0.001 0.000 0.266 41 E C -1.855 174.740 176.600 -0.008 0.000 0.877 41 E CA -0.635 55.807 56.400 0.069 0.000 0.758 41 E CB 1.844 31.756 29.700 0.353 0.000 1.170 41 E HN 0.635 nan 8.360 nan 0.000 0.415 42 L N 3.457 124.597 121.223 -0.138 0.000 2.408 42 L HA 0.843 5.183 4.340 -0.001 0.000 0.268 42 L C 0.208 176.772 176.870 -0.511 0.000 0.986 42 L CA -0.693 53.936 54.840 -0.351 0.000 0.820 42 L CB 2.130 44.095 42.059 -0.157 0.000 1.303 42 L HN 0.777 nan 8.230 nan 0.000 0.411 43 G N 0.667 108.866 108.800 -1.002 0.000 2.570 43 G HA2 0.464 4.423 3.960 -0.001 0.000 0.310 43 G HA3 0.464 4.423 3.960 -0.001 0.000 0.310 43 G C -1.785 172.926 174.900 -0.315 0.000 1.266 43 G CA -0.414 44.340 45.100 -0.578 0.000 0.825 43 G HN 0.566 nan 8.290 nan 0.000 0.483 44 c N -0.136 118.510 118.600 0.076 0.000 2.358 44 c HA 1.001 5.570 4.570 -0.001 0.000 0.354 44 c C 0.640 174.922 174.090 0.319 0.000 1.183 44 c CA 0.551 56.979 56.329 0.164 0.000 2.150 44 c CB 0.629 43.196 42.510 0.095 0.000 2.361 44 c HN 1.350 nan 8.230 nan 0.000 0.535 45 A N 0.389 123.335 122.820 0.210 0.000 2.594 45 A HA 0.745 5.064 4.320 -0.001 0.000 0.296 45 A C -0.049 177.580 177.584 0.075 0.000 1.061 45 A CA 0.305 52.426 52.037 0.140 0.000 0.689 45 A CB 0.436 19.520 19.000 0.140 0.000 1.280 45 A HN 1.227 nan 8.150 nan 0.000 0.406 46 A N 0.337 123.181 122.820 0.040 0.000 1.942 46 A HA 0.512 4.832 4.320 -0.001 0.000 0.209 46 A C 0.938 178.532 177.584 0.016 0.000 1.214 46 A CA 1.690 53.743 52.037 0.026 0.000 0.686 46 A CB -0.056 18.954 19.000 0.015 0.000 0.871 46 A HN 0.931 nan 8.150 nan 0.000 0.460 47 T N -0.475 114.081 114.554 0.003 0.000 2.824 47 T HA 0.358 4.708 4.350 -0.001 0.000 0.282 47 T C -0.417 174.271 174.700 -0.021 0.000 0.993 47 T CA -0.435 61.660 62.100 -0.008 0.000 0.967 47 T CB 1.269 70.126 68.868 -0.018 0.000 0.960 47 T HN 0.352 nan 8.240 nan 0.000 0.441 48 c N 5.281 123.873 118.600 -0.012 0.000 2.611 48 c HA 0.231 4.801 4.570 -0.001 0.000 0.416 48 c C -2.079 171.969 174.090 -0.070 0.000 1.366 48 c CA -1.211 55.105 56.329 -0.023 0.000 1.761 48 c CB -0.623 41.889 42.510 0.003 0.000 2.619 48 c HN 0.590 nan 8.230 nan 0.000 0.606 49 P HA 0.093 nan 4.420 nan 0.000 0.263 49 P C -0.332 176.910 177.300 -0.096 0.000 1.195 49 P CA 0.463 63.464 63.100 -0.166 0.000 0.762 49 P CB 0.419 31.947 31.700 -0.287 0.000 0.799 50 S N 2.513 118.162 115.700 -0.084 0.000 2.558 50 S HA 0.010 4.479 4.470 -0.001 0.000 0.291 50 S C 0.306 174.871 174.600 -0.059 0.000 1.306 50 S CA -0.484 57.679 58.200 -0.062 0.000 1.056 50 S CB 0.203 63.366 63.200 -0.061 0.000 0.836 50 S HN 0.241 nan 8.310 nan 0.000 0.504 51 K N 2.309 122.681 120.400 -0.046 0.000 2.363 51 K HA 0.192 4.512 4.320 -0.001 0.000 0.289 51 K C -0.440 176.124 176.600 -0.061 0.000 1.063 51 K CA 0.374 56.635 56.287 -0.043 0.000 0.967 51 K CB -0.005 32.475 32.500 -0.034 0.000 0.987 51 K HN 0.639 nan 8.250 nan 0.000 0.473 52 K N 5.876 126.236 120.400 -0.066 0.000 2.138 52 K HA 0.218 4.538 4.320 -0.001 0.000 0.263 52 K C -1.894 174.630 176.600 -0.127 0.000 0.965 52 K CA -2.223 54.010 56.287 -0.090 0.000 0.868 52 K CB 1.209 33.658 32.500 -0.084 0.000 1.083 52 K HN 0.315 nan 8.250 nan 0.000 0.443 53 P HA -0.220 nan 4.420 nan 0.000 0.218 53 P C -0.109 176.867 177.300 -0.540 0.000 1.165 53 P CA 1.683 64.505 63.100 -0.464 0.000 0.922 53 P CB 0.067 31.363 31.700 -0.673 0.000 0.794 54 Y N -1.056 119.250 120.300 0.009 0.000 2.833 54 Y HA 0.417 4.966 4.550 -0.001 0.000 0.339 54 Y C 0.494 176.438 175.900 0.072 0.000 1.032 54 Y CA -0.262 57.860 58.100 0.037 0.000 1.450 54 Y CB -0.350 38.130 38.460 0.033 0.000 1.296 54 Y HN -0.024 nan 8.280 nan 0.000 0.535 55 E N 0.497 120.771 120.200 0.124 0.000 2.331 55 E HA 0.341 4.690 4.350 -0.001 0.000 0.275 55 E C -1.054 175.618 176.600 0.121 0.000 0.895 55 E CA -0.801 55.695 56.400 0.159 0.000 0.753 55 E CB 1.725 31.466 29.700 0.069 0.000 1.216 55 E HN 0.047 nan 8.360 nan 0.000 0.434 56 E N 1.484 121.781 120.200 0.162 0.000 2.179 56 E HA 0.470 4.819 4.350 -0.001 0.000 0.275 56 E C -1.015 175.660 176.600 0.124 0.000 0.945 56 E CA -0.705 55.763 56.400 0.112 0.000 0.792 56 E CB 2.060 31.820 29.700 0.100 0.000 1.125 56 E HN 0.151 nan 8.360 nan 0.000 0.397 57 V N 2.141 122.109 119.914 0.089 0.000 2.686 57 V HA 0.476 4.596 4.120 -0.001 0.000 0.306 57 V C -0.305 175.842 176.094 0.087 0.000 1.065 57 V CA -0.667 61.694 62.300 0.101 0.000 0.894 57 V CB 2.353 34.213 31.823 0.062 0.000 1.004 57 V HN 0.620 nan 8.190 nan 0.000 0.424 58 T N 3.182 117.805 114.554 0.114 0.000 2.848 58 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 58 T C -0.802 173.973 174.700 0.125 0.000 0.995 58 T CA -0.270 61.886 62.100 0.094 0.000 0.970 58 T CB 1.331 70.244 68.868 0.075 0.000 0.976 58 T HN 0.729 nan 8.240 nan 0.000 0.441 59 c N 2.912 121.570 118.600 0.097 0.000 2.563 59 c HA 0.911 5.481 4.570 -0.001 0.000 0.314 59 c C 0.125 174.260 174.090 0.075 0.000 1.199 59 c CA -0.863 55.531 56.329 0.109 0.000 1.564 59 c CB -0.029 42.537 42.510 0.093 0.000 2.173 59 c HN 1.198 nan 8.230 nan 0.000 0.485 60 c N 0.695 119.339 118.600 0.073 0.000 3.291 60 c HA 0.877 5.447 4.570 -0.001 0.000 0.316 60 c C 0.448 174.565 174.090 0.045 0.000 1.391 60 c CA -0.465 55.895 56.329 0.051 0.000 1.394 60 c CB 1.105 43.643 42.510 0.048 0.000 1.744 60 c HN 0.897 nan 8.230 nan 0.000 0.461 61 S N -1.107 114.612 115.700 0.032 0.000 2.754 61 S HA 0.407 4.877 4.470 -0.001 0.000 0.247 61 S C 0.087 174.697 174.600 0.017 0.000 1.031 61 S CA 0.270 58.485 58.200 0.025 0.000 1.014 61 S CB -0.638 62.575 63.200 0.023 0.000 0.918 61 S HN 1.421 nan 8.310 nan 0.000 0.519 62 T N -1.055 113.509 114.554 0.016 0.000 2.912 62 T HA 0.536 4.886 4.350 -0.001 0.000 0.288 62 T C -0.980 173.719 174.700 -0.001 0.000 1.030 62 T CA -0.731 61.374 62.100 0.008 0.000 1.020 62 T CB 1.005 69.879 68.868 0.011 0.000 1.056 62 T HN -0.029 nan 8.240 nan 0.000 0.480 63 D N 1.954 122.346 120.400 -0.014 0.000 2.583 63 D HA 0.061 4.701 4.640 -0.001 0.000 0.232 63 D C 0.554 176.822 176.300 -0.052 0.000 1.128 63 D CA 0.776 54.752 54.000 -0.039 0.000 0.859 63 D CB 0.245 41.019 40.800 -0.042 0.000 1.169 63 D HN 0.724 nan 8.370 nan 0.000 0.481 64 K N 0.488 120.819 120.400 -0.115 0.000 3.035 64 K HA -0.234 4.085 4.320 -0.001 0.000 0.262 64 K C 1.000 177.640 176.600 0.067 0.000 1.024 64 K CA 0.674 56.851 56.287 -0.183 0.000 0.748 64 K CB -2.133 30.199 32.500 -0.281 0.000 1.247 64 K HN 0.687 nan 8.250 nan 0.000 0.482 65 c N -0.268 118.367 118.600 0.059 0.000 2.576 65 c HA 0.076 4.646 4.570 -0.001 0.000 0.267 65 c C 1.018 175.169 174.090 0.103 0.000 1.364 65 c CA 0.034 56.409 56.329 0.077 0.000 1.723 65 c CB -0.854 41.683 42.510 0.046 0.000 1.778 65 c HN 0.533 nan 8.230 nan 0.000 0.572 66 N N 1.232 120.027 118.700 0.158 0.000 2.908 66 N HA 0.298 5.037 4.740 -0.001 0.000 0.316 66 N C -2.809 172.768 175.510 0.112 0.000 1.619 66 N CA -1.533 51.584 53.050 0.110 0.000 1.045 66 N CB -0.291 38.222 38.487 0.043 0.000 1.357 66 N HN 0.411 nan 8.380 nan 0.000 0.501 67 P HA 0.021 nan 4.420 nan 0.000 0.274 67 P C -0.090 177.108 177.300 -0.169 0.000 1.256 67 P CA -0.156 62.738 63.100 -0.344 0.000 0.795 67 P CB 0.842 32.393 31.700 -0.249 0.000 1.038 68 H N 1.911 120.797 119.070 -0.306 0.000 2.790 68 H HA 0.081 4.637 4.556 -0.001 0.000 0.358 68 H C -1.559 173.690 175.328 -0.131 0.000 1.103 68 H CA -1.364 54.578 56.048 -0.177 0.000 1.426 68 H CB 0.191 29.852 29.762 -0.167 0.000 1.424 68 H HN 0.159 nan 8.280 nan 0.000 0.599 69 P HA -0.170 nan 4.420 nan 0.000 0.218 69 P C 0.898 178.303 177.300 0.174 0.000 1.146 69 P CA 1.595 64.789 63.100 0.156 0.000 0.820 69 P CB 0.344 32.081 31.700 0.062 0.000 0.778 70 K N -0.857 119.689 120.400 0.242 0.000 2.505 70 K HA 0.104 4.423 4.320 -0.001 0.000 0.192 70 K C 0.654 177.196 176.600 -0.096 0.000 1.025 70 K CA 0.495 56.745 56.287 -0.062 0.000 1.086 70 K CB 0.116 32.435 32.500 -0.301 0.000 0.840 70 K HN 0.436 nan 8.250 nan 0.000 0.514 71 Q N 0.778 120.544 119.800 -0.057 0.000 2.423 71 Q HA 0.279 4.618 4.340 -0.001 0.000 0.278 71 Q C -0.344 175.631 176.000 -0.041 0.000 1.097 71 Q CA -1.115 54.643 55.803 -0.075 0.000 0.809 71 Q CB 2.236 30.895 28.738 -0.132 0.000 1.391 71 Q HN 0.001 nan 8.270 nan 0.000 0.428 72 R N 0.615 121.101 120.500 -0.022 0.000 2.500 72 R HA 0.534 4.874 4.340 -0.001 0.000 0.275 72 R C -2.719 173.598 176.300 0.029 0.000 1.051 72 R CA -1.804 54.297 56.100 0.003 0.000 1.088 72 R CB -0.590 29.714 30.300 0.007 0.000 1.063 72 R HN 0.266 nan 8.270 nan 0.000 0.511 73 P HA 0.349 nan 4.420 nan 0.000 0.274 73 P C -0.142 177.208 177.300 0.083 0.000 1.246 73 P CA 0.547 63.698 63.100 0.085 0.000 0.795 73 P CB 0.543 32.278 31.700 0.059 0.000 1.006 74 G N 0.000 108.857 108.800 0.095 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 74 G CA 0.000 45.130 45.100 0.051 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000