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 1ezg_1_B DATA FIRST_RESID 2 DATA SEQUENCE QcTGGADcTS cTGAcTGcGN cPNAVTcTNS QHcVKANTcT GSTDcNTAQT DATA SEQUENCE cTNSKDcFEA NTcTDSTNcY KATAcTNSSG cP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.002 176.000 0.003 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 3 c N 1.139 119.740 118.600 0.001 0.000 3.580 3 c HA 0.406 4.977 4.570 0.001 0.000 0.337 3 c C 0.403 174.492 174.090 -0.002 0.000 1.412 3 c CA 0.720 57.049 56.329 0.000 0.000 1.797 3 c CB 0.478 42.988 42.510 -0.001 0.000 2.470 3 c HN 0.598 nan 8.230 nan 0.000 0.691 4 T N -0.988 113.565 114.554 -0.002 0.000 2.937 4 T HA 0.625 4.976 4.350 0.001 0.000 0.297 4 T C -0.104 174.594 174.700 -0.003 0.000 0.991 4 T CA 0.526 62.624 62.100 -0.004 0.000 0.990 4 T CB 1.388 70.253 68.868 -0.004 0.000 0.991 4 T HN 1.255 nan 8.240 nan 0.000 0.440 5 G N 1.087 109.884 108.800 -0.005 0.000 2.733 5 G HA2 0.463 4.424 3.960 0.001 0.000 0.686 5 G HA3 0.463 4.424 3.960 0.001 0.000 0.686 5 G C 0.269 175.168 174.900 -0.002 0.000 1.373 5 G CA 0.010 45.108 45.100 -0.004 0.000 0.838 5 G HN 2.723 nan 8.290 nan 0.000 0.588 6 G N -1.226 107.573 108.800 -0.001 0.000 2.655 6 G HA2 0.464 4.425 3.960 0.001 0.000 0.680 6 G HA3 0.464 4.425 3.960 0.001 0.000 0.680 6 G C 0.998 175.901 174.900 0.005 0.000 1.302 6 G CA 0.945 46.047 45.100 0.002 0.000 0.872 6 G HN 2.469 nan 8.290 nan 0.000 0.540 7 A N -0.792 122.034 122.820 0.010 0.000 1.943 7 A HA 0.488 4.808 4.320 0.001 0.000 0.213 7 A C 1.006 178.607 177.584 0.027 0.000 1.181 7 A CA 2.257 54.305 52.037 0.017 0.000 0.653 7 A CB 0.094 19.104 19.000 0.017 0.000 0.833 7 A HN 1.181 nan 8.150 nan 0.000 0.451 8 D N -1.530 118.884 120.400 0.022 0.000 2.542 8 D HA 0.415 5.056 4.640 0.001 0.000 0.252 8 D C -0.996 175.316 176.300 0.020 0.000 1.222 8 D CA -0.382 53.634 54.000 0.027 0.000 0.895 8 D CB 1.135 41.947 40.800 0.021 0.000 1.207 8 D HN 0.009 nan 8.370 nan 0.000 0.558 9 c N 3.419 122.034 118.600 0.024 0.000 2.557 9 c HA 0.200 4.771 4.570 0.001 0.000 0.281 9 c C 1.941 176.042 174.090 0.018 0.000 1.490 9 c CA -0.288 56.051 56.329 0.017 0.000 1.771 9 c CB -1.048 41.470 42.510 0.013 0.000 2.887 9 c HN 0.681 nan 8.230 nan 0.000 0.527 10 T N 1.399 115.964 114.554 0.019 0.000 2.778 10 T HA -0.182 4.168 4.350 0.001 0.000 0.269 10 T C 2.015 176.721 174.700 0.010 0.000 1.050 10 T CA 2.371 64.480 62.100 0.014 0.000 1.137 10 T CB -0.123 68.750 68.868 0.009 0.000 0.860 10 T HN 0.792 nan 8.240 nan 0.000 0.468 11 S N -0.251 115.454 115.700 0.008 0.000 2.507 11 S HA -0.017 4.454 4.470 0.001 0.000 0.235 11 S C 1.195 175.798 174.600 0.005 0.000 0.988 11 S CA -0.112 58.091 58.200 0.006 0.000 0.944 11 S CB -0.992 62.211 63.200 0.005 0.000 0.762 11 S HN 0.547 nan 8.310 nan 0.000 0.526 12 c N 4.308 122.912 118.600 0.007 0.000 2.624 12 c HA 0.501 5.072 4.570 0.001 0.000 0.397 12 c C 1.854 175.947 174.090 0.005 0.000 1.331 12 c CA 0.234 56.566 56.329 0.005 0.000 1.716 12 c CB -0.727 41.786 42.510 0.005 0.000 2.452 12 c HN 0.665 nan 8.230 nan 0.000 0.586 13 T N 2.164 116.720 114.554 0.003 0.000 3.092 13 T HA 0.335 4.686 4.350 0.001 0.000 0.258 13 T C 0.937 175.638 174.700 0.002 0.000 1.031 13 T CA 0.341 62.443 62.100 0.003 0.000 0.925 13 T CB 0.341 69.211 68.868 0.003 0.000 1.036 13 T HN 0.782 nan 8.240 nan 0.000 0.544 14 G N 1.515 110.316 108.800 0.001 0.000 3.434 14 G HA2 0.670 4.631 3.960 0.001 0.000 0.197 14 G HA3 0.670 4.631 3.960 0.001 0.000 0.197 14 G C -0.467 174.432 174.900 -0.001 0.000 1.559 14 G CA -0.336 44.763 45.100 -0.000 0.000 0.852 14 G HN 0.617 nan 8.290 nan 0.000 0.682 15 A N -1.201 121.618 122.820 -0.003 0.000 2.304 15 A HA 0.571 4.891 4.320 0.001 0.000 0.323 15 A C -0.490 177.091 177.584 -0.005 0.000 1.195 15 A CA -0.365 51.669 52.037 -0.005 0.000 0.826 15 A CB 0.730 19.727 19.000 -0.006 0.000 1.184 15 A HN 0.603 nan 8.150 nan 0.000 0.496 16 c N 1.540 120.136 118.600 -0.006 0.000 2.401 16 c HA 0.763 5.334 4.570 0.001 0.000 0.365 16 c C 0.555 174.638 174.090 -0.011 0.000 1.250 16 c CA 0.134 56.459 56.329 -0.007 0.000 2.131 16 c CB 0.667 43.172 42.510 -0.008 0.000 2.445 16 c HN 0.831 nan 8.230 nan 0.000 0.550 17 T N 1.505 116.052 114.554 -0.011 0.000 2.949 17 T HA 0.541 4.892 4.350 0.001 0.000 0.300 17 T C 0.441 175.132 174.700 -0.014 0.000 0.988 17 T CA 0.521 62.613 62.100 -0.013 0.000 0.993 17 T CB 1.308 70.169 68.868 -0.011 0.000 0.984 17 T HN 1.292 nan 8.240 nan 0.000 0.442 18 G N 1.635 110.424 108.800 -0.019 0.000 2.295 18 G HA2 -0.207 3.754 3.960 0.001 0.000 0.287 18 G HA3 -0.207 3.754 3.960 0.001 0.000 0.287 18 G C 0.219 175.108 174.900 -0.018 0.000 1.055 18 G CA 0.106 45.194 45.100 -0.020 0.000 0.922 18 G HN 0.966 nan 8.290 nan 0.000 0.503 19 c N -0.612 117.976 118.600 -0.020 0.000 2.634 19 c HA 0.782 5.352 4.570 0.001 0.000 0.313 19 c C 1.820 175.897 174.090 -0.022 0.000 1.198 19 c CA 0.426 56.747 56.329 -0.014 0.000 1.605 19 c CB 1.215 43.722 42.510 -0.005 0.000 2.196 19 c HN 0.927 nan 8.230 nan 0.000 0.486 20 G N 2.373 111.168 108.800 -0.009 0.000 2.744 20 G HA2 0.109 4.070 3.960 0.001 0.000 0.211 20 G HA3 0.109 4.070 3.960 0.001 0.000 0.211 20 G C 0.186 175.106 174.900 0.033 0.000 1.143 20 G CA 0.447 45.540 45.100 -0.010 0.000 0.788 20 G HN 0.744 nan 8.290 nan 0.000 0.534 21 N N -0.972 117.766 118.700 0.063 0.000 2.812 21 N HA 0.148 4.889 4.740 0.001 0.000 0.262 21 N C -1.318 174.245 175.510 0.089 0.000 1.241 21 N CA -0.587 52.558 53.050 0.158 0.000 0.854 21 N CB 0.326 38.910 38.487 0.163 0.000 1.506 21 N HN -0.153 nan 8.380 nan 0.000 0.576 22 c N 5.176 123.826 118.600 0.083 0.000 3.163 22 c HA 0.395 4.966 4.570 0.001 0.000 0.228 22 c C -1.106 173.012 174.090 0.047 0.000 1.593 22 c CA -0.880 55.476 56.329 0.045 0.000 1.489 22 c CB 0.564 43.085 42.510 0.018 0.000 2.294 22 c HN 0.570 nan 8.230 nan 0.000 0.508 23 P HA -0.042 nan 4.420 nan 0.000 0.233 23 P C 0.710 178.021 177.300 0.019 0.000 1.167 23 P CA 1.410 64.531 63.100 0.035 0.000 0.770 23 P CB 0.244 31.956 31.700 0.019 0.000 0.837 24 N N -0.649 118.060 118.700 0.015 0.000 2.184 24 N HA 0.143 4.884 4.740 0.001 0.000 0.206 24 N C 0.518 176.032 175.510 0.007 0.000 1.151 24 N CA -0.098 52.957 53.050 0.010 0.000 0.878 24 N CB 0.632 39.123 38.487 0.008 0.000 1.014 24 N HN 0.052 nan 8.380 nan 0.000 0.512 25 A N 0.879 123.704 122.820 0.008 0.000 2.425 25 A HA 0.247 4.568 4.320 0.001 0.000 0.249 25 A C 1.526 179.110 177.584 0.000 0.000 1.084 25 A CA -0.286 51.752 52.037 0.003 0.000 0.781 25 A CB 0.450 19.451 19.000 0.002 0.000 1.019 25 A HN 0.069 nan 8.150 nan 0.000 0.490 26 V N -0.108 119.805 119.914 -0.001 0.000 3.506 26 V HA 0.232 4.352 4.120 0.001 0.000 0.263 26 V C 0.602 176.693 176.094 -0.005 0.000 1.203 26 V CA 1.186 63.484 62.300 -0.002 0.000 1.133 26 V CB -0.810 31.012 31.823 -0.001 0.000 0.802 26 V HN 0.686 nan 8.190 nan 0.000 0.459 27 T N 0.171 114.721 114.554 -0.007 0.000 2.933 27 T HA 0.611 4.962 4.350 0.001 0.000 0.305 27 T C -1.007 173.685 174.700 -0.012 0.000 1.092 27 T CA -0.229 61.865 62.100 -0.010 0.000 1.008 27 T CB 1.766 70.629 68.868 -0.009 0.000 1.102 27 T HN 0.320 nan 8.240 nan 0.000 0.469 28 c N 2.135 120.724 118.600 -0.018 0.000 2.547 28 c HA 0.830 5.401 4.570 0.001 0.000 0.313 28 c C 0.010 174.086 174.090 -0.024 0.000 1.191 28 c CA -0.527 55.790 56.329 -0.021 0.000 1.474 28 c CB 1.661 44.155 42.510 -0.028 0.000 2.081 28 c HN 0.947 nan 8.230 nan 0.000 0.476 29 T N 3.448 117.988 114.554 -0.023 0.000 2.840 29 T HA 0.339 4.690 4.350 0.001 0.000 0.287 29 T C -0.175 174.508 174.700 -0.028 0.000 0.991 29 T CA -0.322 61.763 62.100 -0.024 0.000 0.964 29 T CB 0.717 69.574 68.868 -0.019 0.000 0.954 29 T HN 0.750 nan 8.240 nan 0.000 0.438 30 N N 1.398 120.078 118.700 -0.033 0.000 2.725 30 N HA -0.147 4.594 4.740 0.001 0.000 0.251 30 N C -0.495 174.989 175.510 -0.044 0.000 1.031 30 N CA 0.839 53.866 53.050 -0.037 0.000 0.720 30 N CB -1.060 37.409 38.487 -0.029 0.000 0.930 30 N HN 0.540 nan 8.380 nan 0.000 0.543 31 S N -0.475 115.193 115.700 -0.054 0.000 2.667 31 S HA 0.528 4.998 4.470 0.001 0.000 0.292 31 S C -0.125 174.413 174.600 -0.104 0.000 1.126 31 S CA -0.854 57.308 58.200 -0.063 0.000 0.881 31 S CB 2.709 65.885 63.200 -0.041 0.000 1.132 31 S HN 0.160 nan 8.310 nan 0.000 0.492 32 Q N -0.131 119.582 119.800 -0.146 0.000 2.301 32 Q HA 0.496 4.837 4.340 0.001 0.000 0.267 32 Q C -1.114 174.760 176.000 -0.210 0.000 1.035 32 Q CA -0.707 54.910 55.803 -0.310 0.000 0.856 32 Q CB 1.077 29.463 28.738 -0.586 0.000 1.337 32 Q HN 0.901 nan 8.270 nan 0.000 0.450 33 H N -1.322 117.732 119.070 -0.025 0.000 2.826 33 H HA -0.151 4.406 4.556 0.001 0.000 0.306 33 H C -0.802 174.510 175.328 -0.028 0.000 1.235 33 H CA -0.299 55.735 56.048 -0.024 0.000 1.150 33 H CB -1.824 27.930 29.762 -0.014 0.000 1.409 33 H HN 0.485 nan 8.280 nan 0.000 0.420 34 c N 1.717 120.339 118.600 0.036 0.000 2.874 34 c HA 0.146 4.717 4.570 0.001 0.000 0.523 34 c C 2.293 176.380 174.090 -0.005 0.000 1.234 34 c CA 0.164 56.497 56.329 0.008 0.000 1.485 34 c CB -1.865 40.631 42.510 -0.024 0.000 1.916 34 c HN 0.677 nan 8.230 nan 0.000 0.630 35 V N -1.107 118.815 119.914 0.012 0.000 3.141 35 V HA -0.039 4.082 4.120 0.001 0.000 0.265 35 V C 1.748 177.840 176.094 -0.003 0.000 1.126 35 V CA 1.587 63.885 62.300 -0.003 0.000 1.141 35 V CB -0.593 31.238 31.823 0.014 0.000 0.743 35 V HN 0.668 nan 8.190 nan 0.000 0.492 36 K N 0.768 121.169 120.400 0.001 0.000 2.355 36 K HA 0.533 4.854 4.320 0.001 0.000 0.198 36 K C 1.008 177.606 176.600 -0.003 0.000 1.039 36 K CA 0.452 56.740 56.287 0.002 0.000 1.075 36 K CB 0.575 33.078 32.500 0.006 0.000 0.870 36 K HN 0.545 nan 8.250 nan 0.000 0.540 37 A N 1.609 124.423 122.820 -0.010 0.000 2.477 37 A HA 0.048 4.368 4.320 0.001 0.000 0.246 37 A C 0.492 178.068 177.584 -0.013 0.000 1.078 37 A CA -0.200 51.830 52.037 -0.012 0.000 0.770 37 A CB 0.186 19.175 19.000 -0.019 0.000 1.011 37 A HN 0.202 nan 8.150 nan 0.000 0.494 38 N N 0.436 119.131 118.700 -0.009 0.000 2.376 38 N HA -0.004 4.736 4.740 0.001 0.000 0.177 38 N C -0.195 175.309 175.510 -0.011 0.000 1.024 38 N CA 1.104 54.150 53.050 -0.007 0.000 0.893 38 N CB 0.186 38.672 38.487 -0.003 0.000 0.980 38 N HN 0.637 nan 8.380 nan 0.000 0.439 39 T N 0.559 115.105 114.554 -0.014 0.000 2.881 39 T HA 0.441 4.792 4.350 0.001 0.000 0.290 39 T C -0.855 173.832 174.700 -0.022 0.000 1.000 39 T CA -0.439 61.651 62.100 -0.016 0.000 0.978 39 T CB 2.107 70.967 68.868 -0.012 0.000 0.997 39 T HN -0.046 nan 8.240 nan 0.000 0.443 40 c N 2.541 121.124 118.600 -0.028 0.000 2.498 40 c HA 0.830 5.401 4.570 0.001 0.000 0.316 40 c C 0.162 174.233 174.090 -0.032 0.000 1.209 40 c CA -0.508 55.801 56.329 -0.034 0.000 1.518 40 c CB 1.513 43.995 42.510 -0.047 0.000 2.147 40 c HN 0.938 nan 8.230 nan 0.000 0.483 41 T N 1.082 115.618 114.554 -0.031 0.000 2.841 41 T HA 0.568 4.919 4.350 0.001 0.000 0.285 41 T C 0.705 175.385 174.700 -0.033 0.000 0.991 41 T CA 0.617 62.699 62.100 -0.029 0.000 0.966 41 T CB 1.460 70.314 68.868 -0.023 0.000 0.962 41 T HN 1.388 nan 8.240 nan 0.000 0.438 42 G N 2.640 111.419 108.800 -0.035 0.000 2.225 42 G HA2 -0.228 3.733 3.960 0.001 0.000 0.267 42 G HA3 -0.228 3.733 3.960 0.001 0.000 0.267 42 G C 0.196 175.067 174.900 -0.047 0.000 1.024 42 G CA 0.441 45.519 45.100 -0.037 0.000 0.784 42 G HN 0.773 nan 8.290 nan 0.000 0.507 43 S N -1.293 114.374 115.700 -0.054 0.000 2.671 43 S HA 0.886 5.357 4.470 0.001 0.000 0.299 43 S C 0.208 174.760 174.600 -0.080 0.000 1.116 43 S CA -0.007 58.153 58.200 -0.068 0.000 0.912 43 S CB 2.186 65.350 63.200 -0.060 0.000 1.130 43 S HN 1.126 nan 8.310 nan 0.000 0.501 44 T N -1.577 112.917 114.554 -0.100 0.000 2.940 44 T HA 0.626 4.977 4.350 0.001 0.000 0.288 44 T C -1.054 173.591 174.700 -0.091 0.000 1.033 44 T CA -0.599 61.439 62.100 -0.103 0.000 1.033 44 T CB 0.824 69.615 68.868 -0.127 0.000 1.079 44 T HN 0.509 nan 8.240 nan 0.000 0.496 45 D N -0.577 119.767 120.400 -0.093 0.000 2.800 45 D HA -0.134 4.507 4.640 0.001 0.000 0.232 45 D C -0.150 176.065 176.300 -0.143 0.000 1.137 45 D CA 0.276 54.219 54.000 -0.095 0.000 0.718 45 D CB -2.048 38.768 40.800 0.027 0.000 1.084 45 D HN 0.704 nan 8.370 nan 0.000 0.432 46 c N 1.257 119.745 118.600 -0.186 0.000 3.089 46 c HA 0.108 4.678 4.570 0.001 0.000 0.548 46 c C 1.873 175.834 174.090 -0.216 0.000 1.205 46 c CA -0.848 55.388 56.329 -0.155 0.000 1.398 46 c CB -1.338 41.101 42.510 -0.119 0.000 1.764 46 c HN 0.274 nan 8.230 nan 0.000 0.638 47 N N 1.241 119.794 118.700 -0.246 0.000 2.381 47 N HA -0.082 4.659 4.740 0.001 0.000 0.182 47 N C 1.677 177.144 175.510 -0.072 0.000 1.025 47 N CA 1.493 54.366 53.050 -0.295 0.000 0.888 47 N CB -0.070 38.316 38.487 -0.170 0.000 0.965 47 N HN 0.750 nan 8.380 nan 0.000 0.438 48 T N -3.556 110.973 114.554 -0.041 0.000 3.145 48 T HA 0.542 4.893 4.350 0.001 0.000 0.281 48 T C 0.445 175.142 174.700 -0.004 0.000 1.003 48 T CA -0.572 61.531 62.100 0.005 0.000 0.901 48 T CB 0.144 69.022 68.868 0.015 0.000 1.112 48 T HN 0.111 nan 8.240 nan 0.000 0.535 49 A N 1.256 124.060 122.820 -0.026 0.000 2.462 49 A HA 0.372 4.692 4.320 0.001 0.000 0.243 49 A C 1.348 178.930 177.584 -0.005 0.000 1.076 49 A CA -0.417 51.608 52.037 -0.020 0.000 0.773 49 A CB 0.396 19.374 19.000 -0.037 0.000 1.010 49 A HN 0.411 nan 8.150 nan 0.000 0.493 50 Q N 0.180 119.979 119.800 -0.000 0.000 2.331 50 Q HA 0.007 4.347 4.340 0.001 0.000 0.203 50 Q C -0.433 175.568 176.000 0.002 0.000 0.944 50 Q CA 1.084 56.891 55.803 0.006 0.000 0.892 50 Q CB 0.309 29.051 28.738 0.007 0.000 0.983 50 Q HN 0.798 nan 8.270 nan 0.000 0.482 51 T N -0.161 114.389 114.554 -0.006 0.000 2.928 51 T HA 0.402 4.753 4.350 0.001 0.000 0.296 51 T C -1.252 173.437 174.700 -0.018 0.000 1.000 51 T CA -0.458 61.636 62.100 -0.009 0.000 0.989 51 T CB 1.546 70.409 68.868 -0.008 0.000 1.005 51 T HN 0.036 nan 8.240 nan 0.000 0.442 52 c N 2.575 121.163 118.600 -0.021 0.000 2.498 52 c HA 0.841 5.411 4.570 0.001 0.000 0.316 52 c C 0.125 174.199 174.090 -0.026 0.000 1.209 52 c CA -0.572 55.740 56.329 -0.030 0.000 1.518 52 c CB 1.621 44.107 42.510 -0.041 0.000 2.147 52 c HN 0.923 nan 8.230 nan 0.000 0.483 53 T N 2.563 117.101 114.554 -0.027 0.000 2.881 53 T HA 0.304 4.654 4.350 0.001 0.000 0.291 53 T C 0.068 174.751 174.700 -0.029 0.000 0.990 53 T CA -0.216 61.869 62.100 -0.024 0.000 0.976 53 T CB 0.779 69.635 68.868 -0.020 0.000 0.970 53 T HN 0.778 nan 8.240 nan 0.000 0.438 54 N N 2.113 120.796 118.700 -0.028 0.000 2.714 54 N HA -0.188 4.553 4.740 0.001 0.000 0.252 54 N C -0.662 174.826 175.510 -0.037 0.000 1.014 54 N CA 0.822 53.854 53.050 -0.030 0.000 0.735 54 N CB -0.863 37.608 38.487 -0.026 0.000 0.924 54 N HN 0.569 nan 8.380 nan 0.000 0.540 55 S N -0.270 115.403 115.700 -0.044 0.000 2.704 55 S HA 0.647 5.118 4.470 0.001 0.000 0.296 55 S C -0.631 173.930 174.600 -0.065 0.000 1.138 55 S CA -0.952 57.215 58.200 -0.056 0.000 0.875 55 S CB 1.803 64.966 63.200 -0.061 0.000 1.151 55 S HN 0.134 nan 8.310 nan 0.000 0.500 56 K N 1.756 122.108 120.400 -0.081 0.000 2.207 56 K HA 0.432 4.752 4.320 0.001 0.000 0.255 56 K C -1.181 175.325 176.600 -0.156 0.000 0.941 56 K CA -0.517 55.718 56.287 -0.087 0.000 0.825 56 K CB 0.865 33.325 32.500 -0.066 0.000 1.119 56 K HN 0.634 nan 8.250 nan 0.000 0.430 57 D N 0.549 120.853 120.400 -0.160 0.000 2.718 57 D HA -0.146 4.495 4.640 0.001 0.000 0.242 57 D C -0.695 175.204 176.300 -0.669 0.000 1.123 57 D CA 0.543 54.297 54.000 -0.409 0.000 0.690 57 D CB -1.646 38.856 40.800 -0.498 0.000 1.059 57 D HN 0.456 nan 8.370 nan 0.000 0.429 58 c N 1.496 119.935 118.600 -0.268 0.000 2.865 58 c HA 0.172 4.742 4.570 0.001 0.000 0.545 58 c C 1.888 175.998 174.090 0.033 0.000 1.154 58 c CA -0.793 55.443 56.329 -0.155 0.000 1.375 58 c CB -1.846 40.618 42.510 -0.076 0.000 1.627 58 c HN 0.259 nan 8.230 nan 0.000 0.623 59 F N 1.005 120.994 119.950 0.064 0.000 2.451 59 F HA -0.039 4.488 4.527 0.001 0.000 0.299 59 F C 1.994 177.858 175.800 0.106 0.000 1.101 59 F CA 1.028 59.108 58.000 0.133 0.000 1.436 59 F CB -0.477 38.608 39.000 0.141 0.000 1.074 59 F HN 0.511 nan 8.300 nan 0.000 0.553 60 E N -0.632 119.695 120.200 0.211 0.000 2.562 60 E HA 0.340 4.691 4.350 0.001 0.000 0.214 60 E C 0.626 177.274 176.600 0.081 0.000 0.979 60 E CA -0.123 56.358 56.400 0.136 0.000 1.002 60 E CB 0.454 30.216 29.700 0.103 0.000 1.048 60 E HN 0.123 nan 8.360 nan 0.000 0.488 61 A N 1.536 124.395 122.820 0.064 0.000 2.462 61 A HA 0.081 4.402 4.320 0.001 0.000 0.243 61 A C 0.829 178.437 177.584 0.039 0.000 1.076 61 A CA -0.240 51.818 52.037 0.034 0.000 0.773 61 A CB 0.250 19.258 19.000 0.012 0.000 1.010 61 A HN 0.098 nan 8.150 nan 0.000 0.493 62 N N 0.288 119.004 118.700 0.027 0.000 2.416 62 N HA -0.002 4.739 4.740 0.001 0.000 0.177 62 N C -0.321 175.199 175.510 0.017 0.000 1.036 62 N CA 0.995 54.059 53.050 0.024 0.000 0.901 62 N CB 0.275 38.773 38.487 0.019 0.000 0.976 62 N HN 0.629 nan 8.380 nan 0.000 0.444 63 T N 0.544 115.104 114.554 0.010 0.000 2.928 63 T HA 0.437 4.788 4.350 0.001 0.000 0.296 63 T C -0.923 173.775 174.700 -0.002 0.000 1.000 63 T CA -0.408 61.694 62.100 0.004 0.000 0.989 63 T CB 2.015 70.884 68.868 0.002 0.000 1.005 63 T HN -0.057 nan 8.240 nan 0.000 0.442 64 c N 2.502 121.099 118.600 -0.005 0.000 2.609 64 c HA 0.831 5.402 4.570 0.001 0.000 0.313 64 c C -0.077 174.004 174.090 -0.014 0.000 1.175 64 c CA -0.531 55.790 56.329 -0.013 0.000 1.434 64 c CB 1.817 44.316 42.510 -0.018 0.000 2.005 64 c HN 0.951 nan 8.230 nan 0.000 0.471 65 T N 2.195 116.739 114.554 -0.017 0.000 2.879 65 T HA 0.372 4.723 4.350 0.001 0.000 0.290 65 T C -0.540 174.147 174.700 -0.021 0.000 0.993 65 T CA -0.230 61.861 62.100 -0.017 0.000 0.975 65 T CB 1.170 70.029 68.868 -0.014 0.000 0.981 65 T HN 0.762 nan 8.240 nan 0.000 0.439 66 D N 1.147 121.535 120.400 -0.020 0.000 2.811 66 D HA -0.132 4.509 4.640 0.001 0.000 0.231 66 D C 0.056 176.339 176.300 -0.028 0.000 1.157 66 D CA 1.153 55.139 54.000 -0.022 0.000 0.716 66 D CB -1.073 39.715 40.800 -0.020 0.000 1.077 66 D HN 0.447 nan 8.370 nan 0.000 0.428 67 S N -1.203 114.477 115.700 -0.033 0.000 2.677 67 S HA 0.788 5.258 4.470 0.001 0.000 0.304 67 S C 0.269 174.840 174.600 -0.048 0.000 1.108 67 S CA -0.519 57.657 58.200 -0.041 0.000 0.944 67 S CB 2.425 65.599 63.200 -0.043 0.000 1.127 67 S HN 0.241 nan 8.310 nan 0.000 0.511 68 T N -0.195 114.327 114.554 -0.054 0.000 2.888 68 T HA 0.571 4.922 4.350 0.001 0.000 0.284 68 T C -0.385 174.270 174.700 -0.075 0.000 1.017 68 T CA -0.761 61.304 62.100 -0.059 0.000 1.022 68 T CB 0.544 69.393 68.868 -0.033 0.000 1.013 68 T HN 0.535 nan 8.240 nan 0.000 0.465 69 N N -0.210 118.394 118.700 -0.161 0.000 2.758 69 N HA -0.141 4.600 4.740 0.001 0.000 0.248 69 N C -0.438 174.930 175.510 -0.236 0.000 1.076 69 N CA 0.354 53.204 53.050 -0.333 0.000 0.696 69 N CB -2.090 36.436 38.487 0.065 0.000 0.979 69 N HN 0.783 nan 8.380 nan 0.000 0.550 70 c N 1.152 119.626 118.600 -0.210 0.000 2.861 70 c HA 0.170 4.741 4.570 0.001 0.000 0.542 70 c C 1.979 176.062 174.090 -0.011 0.000 1.074 70 c CA -0.536 55.760 56.329 -0.055 0.000 1.232 70 c CB -2.278 40.208 42.510 -0.041 0.000 1.433 70 c HN 0.412 nan 8.230 nan 0.000 0.606 71 Y N 1.324 121.690 120.300 0.110 0.000 2.497 71 Y HA -0.134 4.417 4.550 0.001 0.000 0.292 71 Y C 2.188 178.115 175.900 0.045 0.000 1.137 71 Y CA 0.864 59.002 58.100 0.064 0.000 1.285 71 Y CB 0.181 38.670 38.460 0.048 0.000 0.991 71 Y HN 0.608 nan 8.280 nan 0.000 0.556 72 K N -0.955 119.561 120.400 0.194 0.000 2.536 72 K HA 0.488 4.809 4.320 0.001 0.000 0.203 72 K C -0.043 176.604 176.600 0.078 0.000 1.063 72 K CA -0.175 56.184 56.287 0.119 0.000 1.063 72 K CB 0.550 33.111 32.500 0.101 0.000 0.843 72 K HN -0.063 nan 8.250 nan 0.000 0.521 73 A N 1.528 124.388 122.820 0.065 0.000 2.454 73 A HA 0.184 4.505 4.320 0.001 0.000 0.260 73 A C 1.113 178.716 177.584 0.030 0.000 1.106 73 A CA -0.029 52.031 52.037 0.039 0.000 0.780 73 A CB 0.267 19.281 19.000 0.023 0.000 1.044 73 A HN 0.437 nan 8.150 nan 0.000 0.498 74 T N 0.109 114.678 114.554 0.025 0.000 3.044 74 T HA 0.369 4.720 4.350 0.001 0.000 0.255 74 T C 0.757 175.465 174.700 0.013 0.000 1.073 74 T CA 0.728 62.840 62.100 0.020 0.000 1.125 74 T CB -0.013 68.866 68.868 0.019 0.000 0.908 74 T HN 1.131 nan 8.240 nan 0.000 0.480 75 A N 0.744 123.570 122.820 0.011 0.000 2.253 75 A HA 0.631 4.952 4.320 0.001 0.000 0.316 75 A C -0.299 177.287 177.584 0.003 0.000 1.327 75 A CA -0.830 51.211 52.037 0.006 0.000 0.917 75 A CB 0.147 19.150 19.000 0.004 0.000 1.162 75 A HN 0.568 nan 8.150 nan 0.000 0.535 76 c N 3.138 121.739 118.600 0.001 0.000 2.478 76 c HA 0.743 5.314 4.570 0.001 0.000 0.334 76 c C -0.269 173.818 174.090 -0.006 0.000 1.106 76 c CA -0.059 56.268 56.329 -0.003 0.000 1.363 76 c CB -0.082 42.427 42.510 -0.001 0.000 1.941 76 c HN 0.809 nan 8.230 nan 0.000 0.436 77 T N 5.147 119.696 114.554 -0.009 0.000 2.809 77 T HA 0.367 4.718 4.350 0.001 0.000 0.284 77 T C 0.387 175.080 174.700 -0.012 0.000 0.992 77 T CA -0.078 62.016 62.100 -0.009 0.000 0.957 77 T CB 0.698 69.561 68.868 -0.008 0.000 0.942 77 T HN 0.912 nan 8.240 nan 0.000 0.439 78 N N 2.428 121.121 118.700 -0.012 0.000 2.714 78 N HA -0.203 4.538 4.740 0.001 0.000 0.252 78 N C -0.791 174.707 175.510 -0.019 0.000 1.014 78 N CA 0.318 53.360 53.050 -0.014 0.000 0.735 78 N CB -0.350 38.129 38.487 -0.012 0.000 0.924 78 N HN 0.488 nan 8.380 nan 0.000 0.540 79 S N -0.296 115.390 115.700 -0.023 0.000 2.568 79 S HA 0.539 5.009 4.470 0.001 0.000 0.293 79 S C -0.226 174.347 174.600 -0.044 0.000 1.089 79 S CA -0.521 57.658 58.200 -0.034 0.000 0.945 79 S CB 2.049 65.228 63.200 -0.035 0.000 1.077 79 S HN 0.439 nan 8.310 nan 0.000 0.485 80 S N 0.232 115.894 115.700 -0.063 0.000 2.646 80 S HA 0.699 5.170 4.470 0.001 0.000 0.276 80 S C 1.061 175.570 174.600 -0.151 0.000 1.222 80 S CA 0.066 58.216 58.200 -0.082 0.000 1.014 80 S CB 0.765 63.920 63.200 -0.074 0.000 0.991 80 S HN 1.897 nan 8.310 nan 0.000 0.533 81 G N -0.228 108.481 108.800 -0.151 0.000 2.155 81 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 81 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 81 G C 0.307 175.138 174.900 -0.114 0.000 0.983 81 G CA 0.046 45.001 45.100 -0.243 0.000 0.676 81 G HN 0.997 nan 8.290 nan 0.000 0.528 82 c N 2.419 120.990 118.600 -0.048 0.000 2.652 82 c HA 0.555 5.126 4.570 0.001 0.000 0.412 82 c C 0.029 174.147 174.090 0.047 0.000 1.294 82 c CA -0.818 55.514 56.329 0.005 0.000 2.127 82 c CB 0.593 43.102 42.510 -0.002 0.000 2.691 82 c HN 0.611 nan 8.230 nan 0.000 0.615 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P CA 0.000 63.137 63.100 0.062 0.000 0.800 83 P CB 0.000 31.737 31.700 0.062 0.000 0.726