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 2qoz_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.269 107.531 108.800 -0.001 0.000 2.192 7 G HA2 0.139 4.099 3.960 -0.000 0.000 0.193 7 G HA3 0.139 4.099 3.960 -0.000 0.000 0.193 7 G C 0.075 174.974 174.900 -0.001 0.000 0.999 7 G CA 0.981 46.080 45.100 -0.001 0.000 0.659 7 G HN 1.670 nan 8.290 nan 0.000 0.503 8 S N -0.804 114.896 115.700 -0.001 0.000 2.548 8 S HA 0.889 5.359 4.470 -0.000 0.000 0.276 8 S C -0.094 174.506 174.600 -0.001 0.000 1.129 8 S CA 0.493 58.693 58.200 -0.001 0.000 0.931 8 S CB 2.851 66.051 63.200 -0.001 0.000 1.068 8 S HN 1.296 nan 8.310 nan 0.000 0.480 9 T N 1.693 116.246 114.554 -0.001 0.000 2.554 9 T HA 0.428 4.778 4.350 -0.000 0.000 0.230 9 T C -1.582 173.118 174.700 -0.001 0.000 1.907 9 T CA -0.194 61.906 62.100 -0.001 0.000 0.936 9 T CB -0.517 68.350 68.868 -0.001 0.000 2.254 9 T HN 0.819 nan 8.240 nan 0.000 0.375 10 R N 0.610 121.110 120.500 -0.001 0.000 3.577 10 R HA 0.010 4.350 4.340 -0.000 0.000 0.589 10 R C -0.395 175.904 176.300 -0.002 0.000 0.309 10 R CA 1.139 57.238 56.100 -0.002 0.000 1.817 10 R CB -1.470 28.829 30.300 -0.002 0.000 1.018 10 R HN 0.974 nan 8.270 nan 0.000 0.587 11 N N -1.558 117.140 118.700 -0.002 0.000 4.526 11 N HA 0.225 4.965 4.740 -0.000 0.000 0.186 11 N C -0.576 174.933 175.510 -0.002 0.000 1.053 11 N CA 0.137 53.186 53.050 -0.002 0.000 1.091 11 N CB 0.841 39.327 38.487 -0.002 0.000 1.605 11 N HN 0.837 nan 8.380 nan 0.000 0.717 12 G N 2.097 110.896 108.800 -0.002 0.000 2.491 12 G HA2 0.192 4.152 3.960 -0.000 0.000 0.238 12 G HA3 0.192 4.152 3.960 -0.000 0.000 0.238 12 G C 0.624 175.522 174.900 -0.002 0.000 1.277 12 G CA 0.114 45.212 45.100 -0.003 0.000 0.851 12 G HN 0.629 nan 8.290 nan 0.000 0.573 13 R N 0.767 121.265 120.500 -0.002 0.000 3.213 13 R HA 0.103 4.443 4.340 -0.000 0.000 0.188 13 R C 1.711 178.010 176.300 -0.002 0.000 0.931 13 R CA 0.353 56.452 56.100 -0.002 0.000 1.218 13 R CB -0.564 29.735 30.300 -0.002 0.000 0.742 13 R HN 0.609 nan 8.270 nan 0.000 0.484 14 D N -0.185 120.214 120.400 -0.001 0.000 2.454 14 D HA -0.161 4.479 4.640 -0.000 0.000 0.229 14 D C -0.238 176.061 176.300 -0.002 0.000 1.176 14 D CA 2.738 56.737 54.000 -0.001 0.000 1.003 14 D CB -0.274 40.525 40.800 -0.001 0.000 1.467 14 D HN 0.438 nan 8.370 nan 0.000 0.537 15 S N 0.070 115.769 115.700 -0.002 0.000 3.681 15 S HA -0.142 4.328 4.470 -0.000 0.000 0.473 15 S C 0.717 175.316 174.600 -0.001 0.000 0.830 15 S CA 0.341 58.540 58.200 -0.002 0.000 1.355 15 S CB -0.767 62.432 63.200 -0.002 0.000 0.892 15 S HN 0.269 nan 8.310 nan 0.000 0.649 16 E N 1.853 122.052 120.200 -0.001 0.000 1.983 16 E HA 0.127 4.477 4.350 -0.000 0.000 0.208 16 E C 1.099 177.698 176.600 -0.001 0.000 1.006 16 E CA 1.048 57.447 56.400 -0.002 0.000 0.872 16 E CB -0.827 28.871 29.700 -0.002 0.000 0.806 16 E HN 1.913 nan 8.360 nan 0.000 0.510 17 A N 1.196 124.016 122.820 0.000 0.000 1.563 17 A HA -0.039 4.281 4.320 -0.000 0.000 0.268 17 A C 0.096 177.682 177.584 0.003 0.000 1.078 17 A CA 1.314 53.353 52.037 0.004 0.000 0.560 17 A CB -1.214 17.790 19.000 0.007 0.000 1.588 17 A HN 0.335 nan 8.150 nan 0.000 0.222 18 K N -0.038 120.365 120.400 0.005 0.000 3.910 18 K HA 0.561 4.881 4.320 -0.000 0.000 0.469 18 K C -1.057 175.551 176.600 0.013 0.000 1.006 18 K CA -0.608 55.683 56.287 0.007 0.000 0.819 18 K CB 0.326 32.824 32.500 -0.003 0.000 1.548 18 K HN 0.807 nan 8.250 nan 0.000 0.603 19 R N 1.279 121.793 120.500 0.024 0.000 2.298 19 R HA 0.420 4.760 4.340 -0.000 0.000 0.310 19 R C 0.196 176.479 176.300 -0.030 0.000 1.068 19 R CA 0.075 56.203 56.100 0.047 0.000 0.957 19 R CB 0.037 30.406 30.300 0.115 0.000 1.003 19 R HN 0.466 nan 8.270 nan 0.000 0.454 20 L N 0.738 121.912 121.223 -0.081 0.000 2.966 20 L HA 0.381 4.721 4.340 -0.000 0.000 0.262 20 L C 0.906 177.514 176.870 -0.437 0.000 1.165 20 L CA -0.036 54.688 54.840 -0.192 0.000 0.978 20 L CB 1.002 42.982 42.059 -0.132 0.000 1.337 20 L HN 0.807 nan 8.230 nan 0.000 0.563 21 G N 1.126 109.731 108.800 -0.324 0.000 4.716 21 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 21 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 21 G C 0.302 175.155 174.900 -0.079 0.000 1.173 21 G CA -0.184 44.641 45.100 -0.458 0.000 0.913 21 G HN 0.008 nan 8.290 nan 0.000 0.566 22 V N 0.239 120.136 119.914 -0.028 0.000 2.611 22 V HA 0.214 4.334 4.120 -0.000 0.000 0.296 22 V C 0.805 177.033 176.094 0.223 0.000 1.006 22 V CA -0.242 62.147 62.300 0.148 0.000 1.194 22 V CB -0.873 30.945 31.823 -0.008 0.000 0.871 22 V HN 1.232 nan 8.190 nan 0.000 0.470 23 K N 2.233 122.889 120.400 0.426 0.000 2.035 23 K HA -0.303 4.017 4.320 -0.000 0.000 0.469 23 K C 0.122 176.877 176.600 0.259 0.000 1.683 23 K CA 1.136 57.630 56.287 0.346 0.000 0.931 23 K CB -0.600 32.009 32.500 0.182 0.000 1.373 23 K HN 1.540 nan 8.250 nan 0.000 0.781 24 R N 1.132 121.749 120.500 0.195 0.000 2.504 24 R HA 0.184 4.524 4.340 -0.000 0.000 0.302 24 R C -0.719 175.733 176.300 0.252 0.000 0.893 24 R CA 1.450 57.650 56.100 0.166 0.000 1.138 24 R CB -0.675 29.689 30.300 0.106 0.000 0.880 24 R HN 0.492 nan 8.270 nan 0.000 0.415 25 F N 1.836 121.804 119.950 0.030 0.000 2.790 25 F HA 0.507 5.034 4.527 -0.000 0.000 0.337 25 F C 1.562 177.365 175.800 0.004 0.000 1.163 25 F CA -0.286 57.726 58.000 0.021 0.000 0.997 25 F CB 1.153 40.168 39.000 0.025 0.000 1.437 25 F HN 0.526 nan 8.300 nan 0.000 0.512 26 G N 0.391 108.809 108.800 -0.637 0.000 2.507 26 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.221 26 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.221 26 G C 1.057 175.904 174.900 -0.089 0.000 1.119 26 G CA 0.546 45.426 45.100 -0.367 0.000 0.751 26 G HN 1.642 nan 8.290 nan 0.000 0.574 27 G N -0.043 108.791 108.800 0.057 0.000 2.395 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 27 G C 0.169 175.065 174.900 -0.007 0.000 0.953 27 G CA 0.741 45.868 45.100 0.044 0.000 1.207 27 G HN 0.669 nan 8.290 nan 0.000 0.503 28 E N -0.205 119.992 120.200 -0.005 0.000 2.376 28 E HA 0.536 4.886 4.350 -0.000 0.000 0.254 28 E C 1.866 178.440 176.600 -0.044 0.000 1.213 28 E CA 0.055 56.442 56.400 -0.022 0.000 0.945 28 E CB 0.243 29.938 29.700 -0.009 0.000 1.057 28 E HN 0.109 nan 8.360 nan 0.000 0.479 29 S N -0.768 114.915 115.700 -0.028 0.000 2.444 29 S HA -0.129 4.341 4.470 -0.000 0.000 0.244 29 S C 0.449 174.993 174.600 -0.094 0.000 1.025 29 S CA 1.124 59.309 58.200 -0.025 0.000 0.995 29 S CB -0.291 62.922 63.200 0.021 0.000 0.781 29 S HN 0.410 nan 8.310 nan 0.000 0.496 30 V N 0.283 120.126 119.914 -0.119 0.000 2.854 30 V HA 0.339 4.459 4.120 -0.000 0.000 0.274 30 V C -0.712 175.310 176.094 -0.120 0.000 1.423 30 V CA -0.637 61.511 62.300 -0.254 0.000 0.925 30 V CB 0.560 32.320 31.823 -0.104 0.000 1.116 30 V HN 0.217 nan 8.190 nan 0.000 0.459 31 L N 5.256 126.395 121.223 -0.139 0.000 3.405 31 L HA 0.903 5.243 4.340 -0.000 0.000 0.176 31 L C 1.579 178.420 176.870 -0.048 0.000 1.340 31 L CA 0.705 55.524 54.840 -0.035 0.000 0.975 31 L CB -0.027 42.054 42.059 0.036 0.000 1.509 31 L HN 0.812 nan 8.230 nan 0.000 0.646 32 A N -1.781 120.997 122.820 -0.069 0.000 2.571 32 A HA 0.301 4.621 4.320 -0.000 0.000 0.194 32 A C 1.456 178.992 177.584 -0.079 0.000 1.772 32 A CA 0.848 52.850 52.037 -0.057 0.000 1.517 32 A CB -0.907 18.077 19.000 -0.027 0.000 1.337 32 A HN 0.739 nan 8.150 nan 0.000 0.362 33 G N -0.764 107.979 108.800 -0.096 0.000 2.284 33 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.268 33 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.268 33 G C 0.514 175.368 174.900 -0.077 0.000 0.980 33 G CA 1.723 46.750 45.100 -0.123 0.000 0.631 33 G HN 2.301 nan 8.290 nan 0.000 0.548 34 S N -1.749 113.922 115.700 -0.048 0.000 2.635 34 S HA 0.370 4.840 4.470 -0.000 0.000 0.327 34 S C -0.234 174.367 174.600 0.001 0.000 0.917 34 S CA 0.209 58.408 58.200 -0.000 0.000 0.827 34 S CB 0.484 63.700 63.200 0.027 0.000 1.065 34 S HN 1.072 nan 8.310 nan 0.000 0.474 35 I N 5.536 126.110 120.570 0.006 0.000 3.974 35 I HA 0.458 4.628 4.170 -0.000 0.000 0.334 35 I C -0.149 175.980 176.117 0.019 0.000 1.437 35 I CA -0.420 60.887 61.300 0.011 0.000 1.113 35 I CB 0.038 38.041 38.000 0.005 0.000 1.063 35 I HN 0.711 nan 8.210 nan 0.000 0.400 36 I N 2.836 123.418 120.570 0.021 0.000 3.352 36 I HA -0.122 4.048 4.170 -0.000 0.000 0.289 36 I C 0.622 176.758 176.117 0.030 0.000 1.203 36 I CA 0.161 61.473 61.300 0.020 0.000 1.454 36 I CB -0.627 37.384 38.000 0.017 0.000 1.519 36 I HN -0.003 nan 8.210 nan 0.000 0.628 37 V N 7.296 127.233 119.914 0.039 0.000 3.681 37 V HA 0.075 4.195 4.120 -0.000 0.000 0.298 37 V C 1.493 177.644 176.094 0.096 0.000 1.097 37 V CA -0.302 62.044 62.300 0.077 0.000 1.125 37 V CB 0.495 32.342 31.823 0.041 0.000 1.140 37 V HN 0.921 nan 8.190 nan 0.000 0.476 38 R N -1.438 119.192 120.500 0.216 0.000 1.706 38 R HA -0.234 4.106 4.340 -0.000 0.000 0.091 38 R C 1.070 177.321 176.300 -0.082 0.000 0.932 38 R CA 1.845 58.041 56.100 0.160 0.000 1.944 38 R CB -2.050 28.275 30.300 0.041 0.000 0.506 38 R HN 0.942 nan 8.270 nan 0.000 0.707 39 Q N 2.572 122.299 119.800 -0.122 0.000 2.624 39 Q HA 0.025 4.365 4.340 -0.000 0.000 0.256 39 Q C 0.380 176.076 176.000 -0.507 0.000 1.119 39 Q CA 0.892 56.551 55.803 -0.239 0.000 0.995 39 Q CB 0.528 29.192 28.738 -0.124 0.000 1.318 39 Q HN 0.419 nan 8.270 nan 0.000 0.534 40 R N 0.173 120.397 120.500 -0.460 0.000 2.258 40 R HA 0.086 4.426 4.340 -0.000 0.000 0.188 40 R C 0.787 176.612 176.300 -0.791 0.000 0.793 40 R CA 0.818 56.557 56.100 -0.602 0.000 1.301 40 R CB -0.035 29.879 30.300 -0.644 0.000 1.582 40 R HN 0.751 nan 8.270 nan 0.000 0.448 41 G N -0.691 107.838 108.800 -0.451 0.000 2.649 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.199 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.199 41 G C 0.938 175.794 174.900 -0.074 0.000 1.085 41 G CA 0.365 45.326 45.100 -0.230 0.000 0.804 41 G HN 0.073 nan 8.290 nan 0.000 0.671 42 T N 0.967 115.466 114.554 -0.091 0.000 2.977 42 T HA 0.088 4.438 4.350 -0.000 0.000 0.271 42 T C 0.932 175.635 174.700 0.006 0.000 1.105 42 T CA 0.934 63.015 62.100 -0.032 0.000 1.116 42 T CB 0.052 68.899 68.868 -0.035 0.000 0.878 42 T HN 0.027 nan 8.240 nan 0.000 0.509 43 K N 0.436 120.826 120.400 -0.016 0.000 3.513 43 K HA 0.241 4.561 4.320 -0.000 0.000 0.164 43 K C -0.741 175.874 176.600 0.025 0.000 1.041 43 K CA -0.632 55.679 56.287 0.040 0.000 0.761 43 K CB -0.338 32.199 32.500 0.062 0.000 0.811 43 K HN 0.157 nan 8.250 nan 0.000 0.510 44 F N 3.429 123.271 119.950 -0.179 0.000 2.628 44 F HA -0.188 4.339 4.527 -0.000 0.000 0.362 44 F C 1.459 177.231 175.800 -0.046 0.000 1.106 44 F CA 0.723 58.575 58.000 -0.248 0.000 1.333 44 F CB 0.517 38.963 39.000 -0.922 0.000 0.996 44 F HN 0.269 nan 8.300 nan 0.000 0.608 45 H N 2.929 122.166 119.070 0.278 0.000 2.646 45 H HA 0.739 5.295 4.556 -0.000 0.000 0.325 45 H C -0.088 175.485 175.328 0.408 0.000 1.075 45 H CA -0.542 55.663 56.048 0.262 0.000 1.421 45 H CB 0.244 30.115 29.762 0.182 0.000 1.461 45 H HN 0.747 nan 8.280 nan 0.000 0.525 46 A N 1.567 124.584 122.820 0.329 0.000 2.415 46 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 46 A C 0.174 177.840 177.584 0.136 0.000 1.019 46 A CA 0.013 52.196 52.037 0.242 0.000 0.603 46 A CB 0.503 19.708 19.000 0.341 0.000 1.382 46 A HN 1.688 nan 8.150 nan 0.000 0.483 47 G N -1.597 107.242 108.800 0.064 0.000 2.660 47 G HA2 0.364 4.324 3.960 -0.000 0.000 0.215 47 G HA3 0.364 4.324 3.960 -0.000 0.000 0.215 47 G C 1.143 176.063 174.900 0.034 0.000 1.345 47 G CA 1.117 46.236 45.100 0.031 0.000 0.877 47 G HN 2.392 nan 8.290 nan 0.000 0.549 48 A N 0.126 122.957 122.820 0.020 0.000 2.139 48 A HA 0.080 4.400 4.320 -0.000 0.000 0.221 48 A C 1.374 178.983 177.584 0.042 0.000 1.159 48 A CA 2.506 54.557 52.037 0.023 0.000 0.662 48 A CB -0.699 18.307 19.000 0.009 0.000 0.796 48 A HN 1.808 nan 8.150 nan 0.000 0.463 49 N N -2.157 116.571 118.700 0.047 0.000 3.100 49 N HA 0.511 5.251 4.740 -0.000 0.000 0.344 49 N C 0.246 175.842 175.510 0.143 0.000 1.413 49 N CA 0.412 53.511 53.050 0.082 0.000 0.752 49 N CB 1.588 40.073 38.487 -0.003 0.000 1.519 49 N HN 0.423 nan 8.380 nan 0.000 0.620 50 V N -5.282 114.761 119.914 0.214 0.000 5.893 50 V HA 0.313 4.433 4.120 -0.000 0.000 0.099 50 V C 1.678 177.943 176.094 0.285 0.000 1.101 50 V CA 0.549 63.006 62.300 0.263 0.000 0.792 50 V CB -1.630 30.343 31.823 0.251 0.000 1.048 50 V HN 0.881 nan 8.190 nan 0.000 0.700 51 G N 0.522 109.528 108.800 0.344 0.000 3.133 51 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.357 51 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.357 51 G C 1.525 176.490 174.900 0.108 0.000 1.229 51 G CA 2.536 47.820 45.100 0.306 0.000 1.018 51 G HN 2.343 nan 8.290 nan 0.000 0.635 52 C N 1.885 121.238 119.300 0.088 0.000 3.727 52 C HA 0.072 4.532 4.460 -0.000 0.000 0.293 52 C C 1.798 176.743 174.990 -0.074 0.000 1.339 52 C CA 0.753 59.733 59.018 -0.063 0.000 2.150 52 C CB -2.028 25.489 27.740 -0.371 0.000 1.383 52 C HN 2.258 nan 8.230 nan 0.000 0.614 53 G N 1.987 110.773 108.800 -0.023 0.000 2.393 53 G HA2 0.214 4.174 3.960 -0.000 0.000 0.268 53 G HA3 0.214 4.174 3.960 -0.000 0.000 0.268 53 G C 0.910 175.741 174.900 -0.115 0.000 1.472 53 G CA 0.346 45.409 45.100 -0.062 0.000 1.059 53 G HN 0.822 nan 8.290 nan 0.000 0.555 54 R N 0.296 120.715 120.500 -0.135 0.000 2.082 54 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 54 R C 2.048 178.135 176.300 -0.356 0.000 1.136 54 R CA 1.627 57.600 56.100 -0.211 0.000 0.935 54 R CB -0.527 29.686 30.300 -0.145 0.000 0.842 54 R HN 0.655 nan 8.270 nan 0.000 0.430 55 D N 0.092 120.358 120.400 -0.223 0.000 2.379 55 D HA -0.144 4.496 4.640 -0.000 0.000 0.243 55 D C -0.106 176.113 176.300 -0.135 0.000 1.088 55 D CA 0.425 54.305 54.000 -0.199 0.000 0.925 55 D CB -0.413 40.338 40.800 -0.082 0.000 0.888 55 D HN 0.341 nan 8.370 nan 0.000 0.529 56 H N -2.064 116.961 119.070 -0.076 0.000 3.179 56 H HA -0.155 4.401 4.556 -0.000 0.000 0.250 56 H C -0.356 174.925 175.328 -0.080 0.000 1.142 56 H CA 1.118 57.102 56.048 -0.108 0.000 1.165 56 H CB -2.597 27.100 29.762 -0.109 0.000 1.253 56 H HN 0.243 nan 8.280 nan 0.000 0.325 57 T N 3.226 117.806 114.554 0.043 0.000 2.884 57 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 57 T C 1.233 175.964 174.700 0.052 0.000 0.998 57 T CA -0.786 61.338 62.100 0.039 0.000 1.124 57 T CB 1.069 69.957 68.868 0.033 0.000 0.931 57 T HN 0.061 nan 8.240 nan 0.000 0.531 58 L N 5.458 126.705 121.223 0.040 0.000 2.415 58 L HA 0.135 4.475 4.340 -0.000 0.000 0.269 58 L C 1.400 178.306 176.870 0.059 0.000 1.244 58 L CA 0.052 54.924 54.840 0.054 0.000 1.113 58 L CB -2.002 40.062 42.059 0.008 0.000 1.352 58 L HN 0.717 nan 8.230 nan 0.000 0.433 59 F N 3.811 123.759 119.950 -0.004 0.000 2.079 59 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 59 F C 1.373 177.178 175.800 0.008 0.000 1.084 59 F CA 1.046 59.047 58.000 0.001 0.000 1.236 59 F CB 0.094 39.095 39.000 0.002 0.000 0.984 59 F HN 0.673 nan 8.300 nan 0.000 0.488 60 A N 0.245 122.759 122.820 -0.510 0.000 2.302 60 A HA -0.107 4.213 4.320 -0.000 0.000 0.634 60 A C 0.361 177.299 177.584 -1.076 0.000 0.278 60 A CA 0.443 52.134 52.037 -0.576 0.000 0.218 60 A CB -1.781 16.984 19.000 -0.391 0.000 3.675 60 A HN 0.644 nan 8.150 nan 0.000 0.507 61 K N 1.844 122.000 120.400 -0.407 0.000 3.018 61 K HA 0.713 5.033 4.320 -0.000 0.000 0.341 61 K C 1.598 178.134 176.600 -0.107 0.000 1.018 61 K CA 0.577 56.809 56.287 -0.091 0.000 1.146 61 K CB -0.211 32.389 32.500 0.167 0.000 1.160 61 K HN 2.030 nan 8.250 nan 0.000 0.471 62 A N 1.225 124.056 122.820 0.018 0.000 2.645 62 A HA -0.113 4.207 4.320 -0.000 0.000 0.233 62 A C -0.136 177.432 177.584 -0.026 0.000 1.100 62 A CA 0.383 52.426 52.037 0.009 0.000 0.793 62 A CB -0.496 18.521 19.000 0.028 0.000 1.028 62 A HN 0.565 nan 8.150 nan 0.000 0.516 63 D N -0.425 119.966 120.400 -0.014 0.000 2.325 63 D HA 0.427 5.067 4.640 -0.000 0.000 0.237 63 D C 0.821 177.112 176.300 -0.015 0.000 1.328 63 D CA 1.858 55.846 54.000 -0.019 0.000 0.918 63 D CB 0.349 41.142 40.800 -0.012 0.000 1.156 63 D HN 1.220 nan 8.370 nan 0.000 0.485 64 G N -0.684 108.109 108.800 -0.012 0.000 2.298 64 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.309 64 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.309 64 G C -0.681 174.221 174.900 0.004 0.000 1.279 64 G CA -0.616 44.481 45.100 -0.005 0.000 1.042 64 G HN 0.413 nan 8.290 nan 0.000 0.480 65 K N -1.470 118.938 120.400 0.013 0.000 2.720 65 K HA 0.799 5.119 4.320 -0.000 0.000 0.281 65 K C -0.541 176.080 176.600 0.036 0.000 1.019 65 K CA -0.621 55.687 56.287 0.034 0.000 1.088 65 K CB 1.277 33.800 32.500 0.038 0.000 1.449 65 K HN 0.408 nan 8.250 nan 0.000 0.542 66 V N 1.181 121.130 119.914 0.060 0.000 2.709 66 V HA 0.178 4.298 4.120 -0.000 0.000 0.308 66 V C 0.143 176.280 176.094 0.071 0.000 1.062 66 V CA -0.560 61.761 62.300 0.035 0.000 0.901 66 V CB 1.749 33.609 31.823 0.063 0.000 1.003 66 V HN 0.666 nan 8.190 nan 0.000 0.425 67 K N 2.631 123.053 120.400 0.036 0.000 2.286 67 K HA 0.418 4.738 4.320 -0.000 0.000 0.203 67 K C -0.028 176.702 176.600 0.218 0.000 1.078 67 K CA 0.214 56.559 56.287 0.097 0.000 0.957 67 K CB 0.045 32.579 32.500 0.056 0.000 1.018 67 K HN 0.399 nan 8.250 nan 0.000 0.484 68 F N 1.641 121.624 119.950 0.055 0.000 2.448 68 F HA -0.225 4.302 4.527 -0.000 0.000 0.366 68 F C -0.036 175.804 175.800 0.066 0.000 1.110 68 F CA 0.436 58.471 58.000 0.059 0.000 1.228 68 F CB -1.087 37.937 39.000 0.040 0.000 1.732 68 F HN 0.192 nan 8.300 nan 0.000 0.795 69 E N -0.137 120.206 120.200 0.238 0.000 3.466 69 E HA 0.750 5.100 4.350 -0.000 0.000 0.265 69 E C -0.376 176.357 176.600 0.222 0.000 1.291 69 E CA -0.567 55.946 56.400 0.189 0.000 1.226 69 E CB 1.695 31.472 29.700 0.128 0.000 1.404 69 E HN 0.180 nan 8.360 nan 0.000 0.697 70 V N 1.508 121.537 119.914 0.191 0.000 4.414 70 V HA 0.179 4.299 4.120 -0.000 0.000 0.281 70 V C -1.714 174.469 176.094 0.148 0.000 0.943 70 V CA -0.257 62.169 62.300 0.209 0.000 1.430 70 V CB 0.390 32.297 31.823 0.138 0.000 0.637 70 V HN 0.455 nan 8.190 nan 0.000 0.476 71 K N 2.349 122.839 120.400 0.149 0.000 2.312 71 K HA 1.014 5.334 4.320 -0.000 0.000 0.236 71 K C 0.380 176.979 176.600 -0.002 0.000 1.079 71 K CA 0.392 56.674 56.287 -0.008 0.000 0.900 71 K CB 1.498 33.905 32.500 -0.154 0.000 1.297 71 K HN 1.655 nan 8.250 nan 0.000 0.498 72 G N 0.994 109.747 108.800 -0.078 0.000 2.825 72 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.684 72 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.684 72 G C -2.490 172.420 174.900 0.016 0.000 1.528 72 G CA -1.014 44.051 45.100 -0.059 0.000 0.963 72 G HN 0.359 nan 8.290 nan 0.000 0.577 73 P HA 0.242 nan 4.420 nan 0.000 0.270 73 P C 0.779 178.099 177.300 0.034 0.000 1.221 73 P CA 0.650 63.759 63.100 0.015 0.000 0.788 73 P CB 0.145 31.847 31.700 0.004 0.000 0.904 74 K N 0.566 120.984 120.400 0.030 0.000 3.572 74 K HA -0.380 3.940 4.320 -0.000 0.000 0.306 74 K C 1.096 177.724 176.600 0.046 0.000 1.286 74 K CA 1.173 57.481 56.287 0.035 0.000 1.010 74 K CB -1.772 30.748 32.500 0.035 0.000 1.268 74 K HN 0.830 nan 8.250 nan 0.000 0.438 75 N N -0.072 118.667 118.700 0.064 0.000 1.922 75 N HA -0.427 4.313 4.740 -0.000 0.000 0.219 75 N C 0.593 176.174 175.510 0.119 0.000 0.931 75 N CA 2.592 55.695 53.050 0.088 0.000 3.603 75 N CB -0.630 37.893 38.487 0.061 0.000 0.737 75 N HN 0.318 nan 8.380 nan 0.000 0.353 76 R N 0.347 120.876 120.500 0.049 0.000 3.869 76 R HA -0.237 4.103 4.340 -0.000 0.000 0.424 76 R C 1.305 177.580 176.300 -0.042 0.000 0.241 76 R CA 2.363 58.435 56.100 -0.048 0.000 1.351 76 R CB -1.634 28.456 30.300 -0.350 0.000 0.979 76 R HN 0.691 nan 8.270 nan 0.000 0.572 77 K N -2.175 118.100 120.400 -0.208 0.000 2.997 77 K HA 0.340 4.660 4.320 -0.000 0.000 0.259 77 K C -0.941 175.739 176.600 0.133 0.000 2.334 77 K CA 0.729 57.017 56.287 0.003 0.000 1.377 77 K CB 0.202 32.718 32.500 0.027 0.000 2.602 77 K HN 0.307 nan 8.250 nan 0.000 0.425 78 F N 1.000 121.048 119.950 0.162 0.000 2.117 78 F HA -0.138 4.389 4.527 -0.000 0.000 0.474 78 F C -0.453 175.375 175.800 0.047 0.000 1.237 78 F CA 0.274 58.330 58.000 0.092 0.000 1.530 78 F CB -0.982 38.018 39.000 -0.000 0.000 2.435 78 F HN 0.052 nan 8.300 nan 0.000 0.727 79 I N 3.606 124.256 120.570 0.134 0.000 2.442 79 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 79 I C 0.295 176.373 176.117 -0.064 0.000 1.081 79 I CA -0.443 60.797 61.300 -0.100 0.000 1.197 79 I CB 0.525 38.334 38.000 -0.318 0.000 1.394 79 I HN 0.530 nan 8.210 nan 0.000 0.488 80 S N 5.770 121.464 115.700 -0.010 0.000 2.585 80 S HA 0.522 4.992 4.470 -0.000 0.000 0.273 80 S C 0.197 174.772 174.600 -0.040 0.000 1.339 80 S CA -0.632 57.566 58.200 -0.003 0.000 1.028 80 S CB 1.406 64.615 63.200 0.015 0.000 0.906 80 S HN 0.616 nan 8.310 nan 0.000 0.528 81 I N -1.891 118.664 120.570 -0.026 0.000 2.953 81 I HA 0.377 4.547 4.170 -0.000 0.000 0.325 81 I C 0.045 176.157 176.117 -0.008 0.000 1.421 81 I CA -0.901 60.382 61.300 -0.028 0.000 0.845 81 I CB -0.067 37.904 38.000 -0.049 0.000 2.186 81 I HN 0.760 nan 8.210 nan 0.000 0.604 82 E N 2.099 122.300 120.200 0.002 0.000 2.447 82 E HA 0.481 4.831 4.350 -0.000 0.000 0.259 82 E C 0.211 176.815 176.600 0.007 0.000 1.196 82 E CA -0.379 56.025 56.400 0.006 0.000 0.995 82 E CB 0.570 30.275 29.700 0.009 0.000 0.974 82 E HN 0.520 nan 8.360 nan 0.000 0.465 83 A N 1.106 123.930 122.820 0.006 0.000 2.271 83 A HA 0.231 4.551 4.320 -0.000 0.000 0.288 83 A C 0.282 177.871 177.584 0.008 0.000 1.094 83 A CA -0.725 51.315 52.037 0.006 0.000 0.828 83 A CB 0.342 19.344 19.000 0.004 0.000 1.091 83 A HN 0.743 nan 8.150 nan 0.000 0.493 84 E N 0.000 120.204 120.200 0.007 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.405 56.400 0.009 0.000 0.976 84 E CB 0.000 29.704 29.700 0.006 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440