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 2zcz_1_D DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGKK AAA 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.724 174.600 0.207 0.000 0.000 7 S CA 0.000 58.284 58.200 0.140 0.000 0.000 7 S CB 0.000 63.284 63.200 0.140 0.000 0.000 8 D N 2.341 122.872 120.400 0.218 0.000 2.362 8 D HA 0.552 5.193 4.640 0.001 0.000 0.242 8 D C -0.185 176.293 176.300 0.296 0.000 1.132 8 D CA 0.543 54.672 54.000 0.215 0.000 0.907 8 D CB 0.601 41.518 40.800 0.196 0.000 1.195 8 D HN 0.405 nan 8.370 nan 0.000 0.429 9 F N -1.181 118.795 119.950 0.044 0.000 2.643 9 F HA 0.665 5.192 4.527 0.001 0.000 0.314 9 F C -1.421 174.327 175.800 -0.088 0.000 1.096 9 F CA -1.036 56.925 58.000 -0.065 0.000 0.953 9 F CB 0.927 39.898 39.000 -0.048 0.000 1.345 9 F HN 0.026 nan 8.300 nan 0.000 0.468 10 V N 2.129 122.036 119.914 -0.011 0.000 2.680 10 V HA 0.631 4.752 4.120 0.001 0.000 0.309 10 V C -0.809 175.335 176.094 0.083 0.000 1.052 10 V CA -0.931 61.314 62.300 -0.091 0.000 0.908 10 V CB 1.913 33.647 31.823 -0.149 0.000 1.001 10 V HN 0.782 nan 8.190 nan 0.000 0.431 11 V N 5.491 125.435 119.914 0.051 0.000 2.398 11 V HA 0.558 4.678 4.120 0.001 0.000 0.286 11 V C -0.452 175.669 176.094 0.044 0.000 1.026 11 V CA -0.338 62.024 62.300 0.104 0.000 0.868 11 V CB 1.484 33.396 31.823 0.148 0.000 0.982 11 V HN 0.679 nan 8.190 nan 0.000 0.443 12 I N 4.838 125.441 120.570 0.054 0.000 2.439 12 I HA 0.451 4.622 4.170 0.001 0.000 0.285 12 I C -0.198 175.964 176.117 0.074 0.000 1.021 12 I CA -0.333 60.993 61.300 0.044 0.000 1.091 12 I CB 1.699 39.707 38.000 0.013 0.000 1.242 12 I HN 0.480 nan 8.210 nan 0.000 0.439 13 K N 5.432 125.903 120.400 0.119 0.000 2.235 13 K HA 0.763 5.084 4.320 0.001 0.000 0.266 13 K C -0.450 176.199 176.600 0.082 0.000 0.980 13 K CA -0.556 55.796 56.287 0.109 0.000 0.849 13 K CB 1.462 34.049 32.500 0.146 0.000 1.098 13 K HN 0.712 nan 8.250 nan 0.000 0.445 14 A N 5.064 127.912 122.820 0.046 0.000 2.409 14 A HA 0.256 4.577 4.320 0.001 0.000 0.262 14 A C 0.471 178.072 177.584 0.029 0.000 1.113 14 A CA -0.324 51.731 52.037 0.030 0.000 0.790 14 A CB 0.023 19.031 19.000 0.014 0.000 1.046 14 A HN 0.908 nan 8.150 nan 0.000 0.496 15 L N 1.491 122.732 121.223 0.030 0.000 2.693 15 L HA 0.242 4.582 4.340 0.001 0.000 0.235 15 L C 0.762 177.638 176.870 0.011 0.000 1.127 15 L CA 0.152 55.005 54.840 0.022 0.000 0.914 15 L CB -0.353 41.727 42.059 0.035 0.000 1.193 15 L HN 0.949 nan 8.230 nan 0.000 0.502 16 E N -1.903 118.301 120.200 0.007 0.000 2.456 16 E HA 0.324 4.674 4.350 0.001 0.000 0.276 16 E C -1.415 175.183 176.600 -0.002 0.000 0.981 16 E CA -0.995 55.406 56.400 0.001 0.000 0.814 16 E CB 1.272 30.971 29.700 -0.001 0.000 1.382 16 E HN -0.204 nan 8.360 nan 0.000 0.459 17 D N -0.171 120.225 120.400 -0.005 0.000 2.362 17 D HA 0.324 4.964 4.640 0.001 0.000 0.242 17 D C 0.825 177.117 176.300 -0.013 0.000 1.132 17 D CA 1.488 55.483 54.000 -0.008 0.000 0.907 17 D CB 1.114 41.910 40.800 -0.008 0.000 1.195 17 D HN 0.849 nan 8.370 nan 0.000 0.429 18 G N 0.440 109.230 108.800 -0.017 0.000 2.147 18 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 18 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 18 G C 0.277 175.156 174.900 -0.034 0.000 1.005 18 G CA 0.033 45.117 45.100 -0.027 0.000 0.713 18 G HN 0.456 nan 8.290 nan 0.000 0.515 19 V N 0.168 120.065 119.914 -0.028 0.000 2.655 19 V HA 0.230 4.350 4.120 0.001 0.000 0.300 19 V C 0.776 176.839 176.094 -0.051 0.000 1.044 19 V CA 0.310 62.590 62.300 -0.033 0.000 1.095 19 V CB 1.135 32.947 31.823 -0.017 0.000 0.952 19 V HN 0.462 nan 8.190 nan 0.000 0.485 20 N N 2.924 121.580 118.700 -0.072 0.000 2.446 20 N HA 0.479 5.219 4.740 0.001 0.000 0.265 20 N C -1.022 174.425 175.510 -0.105 0.000 0.975 20 N CA -0.467 52.517 53.050 -0.110 0.000 0.928 20 N CB 1.840 40.233 38.487 -0.156 0.000 1.160 20 N HN 0.466 nan 8.380 nan 0.000 0.495 21 V N 4.412 124.270 119.914 -0.093 0.000 2.364 21 V HA 0.376 4.496 4.120 0.001 0.000 0.272 21 V C 0.018 176.052 176.094 -0.100 0.000 1.036 21 V CA -0.453 61.803 62.300 -0.073 0.000 0.880 21 V CB 0.462 32.265 31.823 -0.034 0.000 0.991 21 V HN 0.564 nan 8.190 nan 0.000 0.460 22 I N 4.261 124.762 120.570 -0.115 0.000 2.362 22 I HA 0.556 4.726 4.170 0.001 0.000 0.289 22 I C 0.860 176.926 176.117 -0.085 0.000 0.994 22 I CA -0.167 61.039 61.300 -0.158 0.000 1.158 22 I CB 1.700 39.566 38.000 -0.223 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.451 23 G N 7.314 116.039 108.800 -0.124 0.000 2.322 23 G HA2 0.652 4.612 3.960 0.001 0.000 0.309 23 G HA3 0.652 4.612 3.960 0.001 0.000 0.309 23 G C -0.570 174.224 174.900 -0.177 0.000 1.121 23 G CA -0.470 44.529 45.100 -0.168 0.000 0.886 23 G HN 0.430 nan 8.290 nan 0.000 0.447 24 L N 1.808 123.084 121.223 0.089 0.000 2.334 24 L HA 0.449 4.789 4.340 0.001 0.000 0.275 24 L C 1.000 178.069 176.870 0.331 0.000 1.036 24 L CA -1.020 53.939 54.840 0.197 0.000 0.807 24 L CB 1.831 43.987 42.059 0.162 0.000 1.231 24 L HN 0.614 nan 8.230 nan 0.000 0.438 25 T N -0.598 114.154 114.554 0.331 0.000 2.870 25 T HA 0.185 4.535 4.350 0.001 0.000 0.300 25 T C 0.133 174.931 174.700 0.163 0.000 0.989 25 T CA -0.702 61.569 62.100 0.285 0.000 1.139 25 T CB 0.849 69.831 68.868 0.191 0.000 0.920 25 T HN 0.587 nan 8.240 nan 0.000 0.537 26 R N 1.862 122.437 120.500 0.124 0.000 2.442 26 R HA 0.504 4.844 4.340 0.001 0.000 0.291 26 R C 0.680 176.997 176.300 0.029 0.000 1.069 26 R CA 0.887 57.022 56.100 0.059 0.000 1.022 26 R CB -0.427 29.882 30.300 0.015 0.000 0.976 26 R HN 1.133 nan 8.270 nan 0.000 0.443 27 G N 1.450 110.262 108.800 0.021 0.000 2.340 27 G HA2 0.086 4.046 3.960 0.001 0.000 0.282 27 G HA3 0.086 4.046 3.960 0.001 0.000 0.282 27 G C -0.045 174.864 174.900 0.015 0.000 1.312 27 G CA -0.211 44.894 45.100 0.009 0.000 0.942 27 G HN 0.633 nan 8.290 nan 0.000 0.495 28 A N -0.922 121.904 122.820 0.011 0.000 1.933 28 A HA 0.221 4.542 4.320 0.001 0.000 0.218 28 A C 0.858 178.453 177.584 0.018 0.000 1.175 28 A CA 2.265 54.309 52.037 0.011 0.000 0.628 28 A CB -0.378 18.626 19.000 0.007 0.000 0.814 28 A HN 0.586 nan 8.150 nan 0.000 0.444 29 D N -0.619 119.795 120.400 0.024 0.000 2.181 29 D HA 0.479 5.120 4.640 0.001 0.000 0.248 29 D C -0.897 175.430 176.300 0.045 0.000 1.020 29 D CA 0.204 54.222 54.000 0.030 0.000 0.891 29 D CB 1.453 42.268 40.800 0.025 0.000 1.187 29 D HN -0.013 nan 8.370 nan 0.000 0.443 30 T N 1.619 116.203 114.554 0.050 0.000 2.864 30 T HA 0.552 4.902 4.350 0.001 0.000 0.299 30 T C 0.017 174.762 174.700 0.075 0.000 1.011 30 T CA -0.878 61.264 62.100 0.071 0.000 0.975 30 T CB 1.173 70.080 68.868 0.066 0.000 0.962 30 T HN 0.436 nan 8.240 nan 0.000 0.448 31 R N 1.434 121.991 120.500 0.094 0.000 2.764 31 R HA 0.710 5.051 4.340 0.001 0.000 0.270 31 R C -1.128 175.256 176.300 0.140 0.000 1.014 31 R CA -1.246 54.904 56.100 0.084 0.000 0.904 31 R CB 1.018 31.322 30.300 0.006 0.000 1.236 31 R HN 0.482 nan 8.270 nan 0.000 0.466 32 F N 1.075 121.048 119.950 0.039 0.000 2.412 32 F HA 0.359 4.886 4.527 0.000 0.000 0.348 32 F C 0.662 176.490 175.800 0.048 0.000 1.102 32 F CA -0.248 57.748 58.000 -0.005 0.000 1.196 32 F CB 0.856 39.824 39.000 -0.054 0.000 1.144 32 F HN 0.858 nan 8.300 nan 0.000 0.541 33 H N 0.122 119.292 119.070 0.167 0.000 2.729 33 H HA 0.329 4.885 4.556 0.000 0.000 0.263 33 H C -0.510 174.967 175.328 0.248 0.000 0.961 33 H CA 0.371 56.469 56.048 0.082 0.000 1.217 33 H CB -0.094 29.725 29.762 0.096 0.000 1.447 33 H HN 0.783 nan 8.280 nan 0.000 0.496 34 H N -0.361 118.719 119.070 0.016 0.000 3.085 34 H HA 0.515 5.072 4.556 0.001 0.000 0.356 34 H C -1.638 173.744 175.328 0.089 0.000 1.178 34 H CA -0.747 55.372 56.048 0.117 0.000 1.214 34 H CB 2.145 31.950 29.762 0.072 0.000 1.881 34 H HN 0.169 nan 8.280 nan 0.000 0.538 35 S N 3.128 118.545 115.700 -0.472 0.000 2.659 35 S HA 0.327 4.797 4.470 0.001 0.000 0.312 35 S C -1.160 173.087 174.600 -0.588 0.000 1.114 35 S CA -0.684 57.242 58.200 -0.456 0.000 1.063 35 S CB 0.864 63.805 63.200 -0.431 0.000 0.996 35 S HN 0.632 nan 8.310 nan 0.000 0.478 36 E N 3.413 123.442 120.200 -0.285 0.000 2.134 36 E HA 0.420 4.770 4.350 0.001 0.000 0.278 36 E C -0.821 175.734 176.600 -0.075 0.000 0.959 36 E CA -0.499 55.845 56.400 -0.093 0.000 0.783 36 E CB 0.798 30.576 29.700 0.129 0.000 1.095 36 E HN 0.417 nan 8.360 nan 0.000 0.399 37 K N 3.578 123.941 120.400 -0.063 0.000 2.249 37 K HA 0.400 4.720 4.320 0.001 0.000 0.280 37 K C -0.865 175.723 176.600 -0.020 0.000 1.033 37 K CA -0.177 56.081 56.287 -0.048 0.000 0.946 37 K CB 0.518 32.991 32.500 -0.044 0.000 1.005 37 K HN 0.545 nan 8.250 nan 0.000 0.469 38 L N 3.467 124.678 121.223 -0.019 0.000 2.356 38 L HA 0.372 4.712 4.340 0.001 0.000 0.277 38 L C -0.422 176.444 176.870 -0.007 0.000 0.996 38 L CA -1.019 53.818 54.840 -0.006 0.000 0.822 38 L CB 1.821 43.880 42.059 -0.000 0.000 1.256 38 L HN 0.636 nan 8.230 nan 0.000 0.413 39 D N 2.367 122.765 120.400 -0.003 0.000 2.387 39 D HA 0.131 4.772 4.640 0.001 0.000 0.251 39 D C 0.111 176.411 176.300 -0.000 0.000 1.141 39 D CA -0.406 53.592 54.000 -0.003 0.000 0.987 39 D CB 1.119 41.917 40.800 -0.003 0.000 1.116 39 D HN 0.172 nan 8.370 nan 0.000 0.491 40 K N 0.308 120.708 120.400 -0.001 0.000 2.491 40 K HA 0.086 4.406 4.320 0.001 0.000 0.279 40 K C 0.864 177.465 176.600 0.001 0.000 1.026 40 K CA 0.956 57.244 56.287 0.001 0.000 1.070 40 K CB 0.178 32.677 32.500 -0.001 0.000 0.887 40 K HN 0.678 nan 8.250 nan 0.000 0.481 41 G N 3.372 112.174 108.800 0.004 0.000 2.225 41 G HA2 -0.257 3.703 3.960 0.001 0.000 0.254 41 G HA3 -0.257 3.703 3.960 0.001 0.000 0.254 41 G C -0.045 174.859 174.900 0.006 0.000 0.988 41 G CA 0.289 45.390 45.100 0.001 0.000 0.625 41 G HN 0.673 nan 8.290 nan 0.000 0.527 42 E N -0.123 120.082 120.200 0.009 0.000 2.373 42 E HA 0.502 4.853 4.350 0.001 0.000 0.263 42 E C -0.196 176.417 176.600 0.021 0.000 1.073 42 E CA -0.197 56.210 56.400 0.012 0.000 0.894 42 E CB 1.924 31.630 29.700 0.009 0.000 1.008 42 E HN 0.155 nan 8.360 nan 0.000 0.420 43 V N 2.919 122.847 119.914 0.023 0.000 2.604 43 V HA 0.335 4.456 4.120 0.001 0.000 0.305 43 V C -0.836 175.276 176.094 0.029 0.000 1.043 43 V CA -0.845 61.477 62.300 0.036 0.000 0.888 43 V CB 1.685 33.533 31.823 0.042 0.000 0.995 43 V HN 0.421 nan 8.190 nan 0.000 0.429 44 L N 5.747 126.990 121.223 0.034 0.000 2.362 44 L HA 0.723 5.063 4.340 0.001 0.000 0.275 44 L C -0.991 175.902 176.870 0.039 0.000 0.998 44 L CA -0.003 54.853 54.840 0.027 0.000 0.820 44 L CB 1.585 43.656 42.059 0.021 0.000 1.270 44 L HN 0.571 nan 8.230 nan 0.000 0.415 45 I N 5.440 126.028 120.570 0.029 0.000 2.359 45 I HA 0.722 4.892 4.170 0.001 0.000 0.284 45 I C -0.183 175.944 176.117 0.017 0.000 1.018 45 I CA -0.089 61.242 61.300 0.052 0.000 1.173 45 I CB 1.561 39.557 38.000 -0.006 0.000 1.326 45 I HN 0.673 nan 8.210 nan 0.000 0.462 46 A N 5.836 128.684 122.820 0.046 0.000 2.356 46 A HA 0.730 5.050 4.320 0.001 0.000 0.310 46 A C -0.611 176.960 177.584 -0.022 0.000 1.075 46 A CA -0.627 51.403 52.037 -0.012 0.000 0.746 46 A CB 1.078 20.049 19.000 -0.047 0.000 1.221 46 A HN 0.641 nan 8.150 nan 0.000 0.443 47 Q N 0.607 120.399 119.800 -0.014 0.000 2.260 47 Q HA 0.499 4.840 4.340 0.001 0.000 0.238 47 Q C -1.127 174.812 176.000 -0.101 0.000 0.948 47 Q CA -0.316 55.499 55.803 0.019 0.000 0.895 47 Q CB 1.112 29.897 28.738 0.078 0.000 1.218 47 Q HN 0.661 nan 8.270 nan 0.000 0.470 48 F N 0.712 120.725 119.950 0.104 0.000 2.418 48 F HA 0.246 4.773 4.527 0.001 0.000 0.341 48 F C 1.032 176.878 175.800 0.076 0.000 1.120 48 F CA 0.152 58.202 58.000 0.083 0.000 1.232 48 F CB 1.010 40.044 39.000 0.056 0.000 1.175 48 F HN 0.518 nan 8.300 nan 0.000 0.569 49 T N -2.136 112.580 114.554 0.270 0.000 2.681 49 T HA 0.252 4.602 4.350 0.001 0.000 0.296 49 T C 0.640 175.401 174.700 0.101 0.000 1.157 49 T CA -0.673 61.525 62.100 0.162 0.000 1.025 49 T CB 1.251 70.211 68.868 0.153 0.000 1.441 49 T HN 0.624 nan 8.240 nan 0.000 0.504 50 E N -0.425 119.794 120.200 0.031 0.000 2.209 50 E HA -0.216 4.134 4.350 0.001 0.000 0.196 50 E C 1.179 177.601 176.600 -0.296 0.000 0.993 50 E CA 1.675 57.994 56.400 -0.134 0.000 0.819 50 E CB -0.203 29.383 29.700 -0.191 0.000 0.745 50 E HN 0.758 nan 8.360 nan 0.000 0.477 51 H N -1.757 117.311 119.070 -0.003 0.000 2.654 51 H HA 0.252 4.808 4.556 0.001 0.000 0.264 51 H C -0.412 174.922 175.328 0.009 0.000 0.954 51 H CA 0.718 56.724 56.048 -0.071 0.000 1.199 51 H CB 1.144 30.778 29.762 -0.213 0.000 1.446 51 H HN -0.108 nan 8.280 nan 0.000 0.516 52 T N -0.056 114.641 114.554 0.238 0.000 2.864 52 T HA 0.200 4.550 4.350 0.001 0.000 0.299 52 T C 0.376 175.306 174.700 0.384 0.000 1.011 52 T CA -0.441 61.885 62.100 0.377 0.000 0.975 52 T CB 1.219 70.327 68.868 0.401 0.000 0.962 52 T HN 0.283 nan 8.240 nan 0.000 0.448 53 S N 1.078 116.971 115.700 0.322 0.000 2.603 53 S HA 0.675 5.145 4.470 0.001 0.000 0.232 53 S C 0.436 175.173 174.600 0.228 0.000 1.016 53 S CA -0.287 58.051 58.200 0.229 0.000 0.976 53 S CB 0.526 63.769 63.200 0.071 0.000 0.921 53 S HN 0.834 nan 8.310 nan 0.000 0.516 54 A N 0.814 123.854 122.820 0.366 0.000 2.594 54 A HA 0.808 5.128 4.320 0.001 0.000 0.295 54 A C -1.484 176.276 177.584 0.294 0.000 1.071 54 A CA -0.729 51.522 52.037 0.357 0.000 0.685 54 A CB 1.099 20.206 19.000 0.179 0.000 1.285 54 A HN 0.395 nan 8.150 nan 0.000 0.405 55 I N 1.285 121.994 120.570 0.232 0.000 2.534 55 I HA 0.406 4.576 4.170 0.001 0.000 0.288 55 I C -0.328 175.819 176.117 0.050 0.000 1.077 55 I CA -0.416 60.931 61.300 0.077 0.000 1.051 55 I CB 2.245 40.218 38.000 -0.046 0.000 1.234 55 I HN 0.697 nan 8.210 nan 0.000 0.425 56 K N 5.857 126.262 120.400 0.007 0.000 2.221 56 K HA 0.747 5.068 4.320 0.001 0.000 0.258 56 K C -1.596 174.979 176.600 -0.041 0.000 0.944 56 K CA -0.525 55.755 56.287 -0.011 0.000 0.823 56 K CB 2.074 34.562 32.500 -0.020 0.000 1.113 56 K HN 0.393 nan 8.250 nan 0.000 0.431 57 V N 4.699 124.592 119.914 -0.035 0.000 2.409 57 V HA 0.434 4.554 4.120 0.001 0.000 0.291 57 V C -0.462 175.606 176.094 -0.043 0.000 1.020 57 V CA -0.845 61.429 62.300 -0.042 0.000 0.848 57 V CB 1.373 33.177 31.823 -0.031 0.000 0.990 57 V HN 0.763 nan 8.190 nan 0.000 0.430 58 R N 3.442 123.909 120.500 -0.056 0.000 2.393 58 R HA 0.733 5.073 4.340 0.001 0.000 0.315 58 R C -0.090 176.184 176.300 -0.042 0.000 0.952 58 R CA 0.402 56.471 56.100 -0.051 0.000 0.842 58 R CB 1.671 31.928 30.300 -0.071 0.000 1.163 58 R HN 1.141 nan 8.270 nan 0.000 0.450 59 G N 2.772 111.555 108.800 -0.028 0.000 2.484 59 G HA2 -0.148 3.813 3.960 0.001 0.000 0.685 59 G HA3 -0.148 3.813 3.960 0.001 0.000 0.685 59 G C -1.426 173.469 174.900 -0.008 0.000 1.294 59 G CA -0.918 44.171 45.100 -0.020 0.000 0.879 59 G HN 0.639 nan 8.290 nan 0.000 0.646 60 K N 0.248 120.648 120.400 -0.000 0.000 2.453 60 K HA 0.514 4.834 4.320 0.001 0.000 0.280 60 K C 0.399 177.013 176.600 0.024 0.000 1.045 60 K CA 0.776 57.071 56.287 0.012 0.000 1.059 60 K CB 0.047 32.556 32.500 0.014 0.000 0.901 60 K HN 1.675 nan 8.250 nan 0.000 0.475 61 A N 4.456 127.298 122.820 0.036 0.000 2.594 61 A HA 0.321 4.641 4.320 0.001 0.000 0.295 61 A C -2.141 175.504 177.584 0.102 0.000 1.071 61 A CA -0.766 51.306 52.037 0.058 0.000 0.685 61 A CB 0.850 19.865 19.000 0.025 0.000 1.285 61 A HN 0.735 nan 8.150 nan 0.000 0.405 62 Y N 1.729 122.028 120.300 -0.002 0.000 2.335 62 Y HA 0.728 5.278 4.550 0.001 0.000 0.339 62 Y C -0.853 175.048 175.900 0.002 0.000 0.987 62 Y CA -0.572 57.529 58.100 0.001 0.000 1.140 62 Y CB 0.763 39.225 38.460 0.003 0.000 1.173 62 Y HN 0.528 nan 8.280 nan 0.000 0.486 63 I N 6.495 126.798 120.570 -0.444 0.000 2.465 63 I HA 0.339 4.510 4.170 0.001 0.000 0.291 63 I C -0.975 174.886 176.117 -0.427 0.000 1.014 63 I CA -0.696 60.423 61.300 -0.302 0.000 1.093 63 I CB 1.934 39.837 38.000 -0.161 0.000 1.267 63 I HN 0.556 nan 8.210 nan 0.000 0.431 64 Q N 4.538 124.183 119.800 -0.259 0.000 2.333 64 Q HA 0.589 4.929 4.340 0.001 0.000 0.267 64 Q C -0.522 175.376 176.000 -0.170 0.000 1.012 64 Q CA -0.757 54.926 55.803 -0.200 0.000 0.824 64 Q CB 2.756 31.438 28.738 -0.094 0.000 1.290 64 Q HN 0.757 nan 8.270 nan 0.000 0.449 65 T N -2.235 112.212 114.554 -0.179 0.000 2.864 65 T HA 0.364 4.714 4.350 0.001 0.000 0.289 65 T C 0.662 175.221 174.700 -0.235 0.000 1.082 65 T CA -0.868 61.088 62.100 -0.239 0.000 1.009 65 T CB 1.562 70.310 68.868 -0.201 0.000 1.234 65 T HN 0.704 nan 8.240 nan 0.000 0.526 66 R N -0.404 119.905 120.500 -0.317 0.000 2.170 66 R HA -0.158 4.183 4.340 0.001 0.000 0.242 66 R C 1.415 177.669 176.300 -0.077 0.000 1.145 66 R CA 1.741 57.702 56.100 -0.231 0.000 0.984 66 R CB -0.518 29.610 30.300 -0.286 0.000 0.869 66 R HN 0.715 nan 8.270 nan 0.000 0.455 67 H N -1.053 117.976 119.070 -0.067 0.000 2.551 67 H HA 0.304 4.860 4.556 0.001 0.000 0.266 67 H C 0.995 176.293 175.328 -0.050 0.000 0.977 67 H CA 0.837 56.856 56.048 -0.048 0.000 1.163 67 H CB 0.557 30.296 29.762 -0.039 0.000 1.381 67 H HN 0.514 nan 8.280 nan 0.000 0.581 68 G N -0.652 108.168 108.800 0.034 0.000 2.298 68 G HA2 -0.038 3.922 3.960 0.001 0.000 0.309 68 G HA3 -0.038 3.922 3.960 0.001 0.000 0.309 68 G C -1.512 173.350 174.900 -0.064 0.000 1.279 68 G CA -0.388 44.708 45.100 -0.006 0.000 1.042 68 G HN 0.100 nan 8.290 nan 0.000 0.480 69 V N 0.866 120.733 119.914 -0.078 0.000 2.513 69 V HA 0.716 4.836 4.120 0.001 0.000 0.299 69 V C 0.271 176.270 176.094 -0.158 0.000 1.035 69 V CA -0.575 61.617 62.300 -0.179 0.000 0.889 69 V CB 1.535 33.276 31.823 -0.137 0.000 0.988 69 V HN 0.639 nan 8.190 nan 0.000 0.440 70 I N 3.321 123.753 120.570 -0.231 0.000 2.447 70 I HA 0.379 4.549 4.170 0.001 0.000 0.287 70 I C 0.750 176.764 176.117 -0.172 0.000 1.023 70 I CA -0.140 61.074 61.300 -0.144 0.000 1.083 70 I CB 2.322 40.267 38.000 -0.092 0.000 1.245 70 I HN 0.782 nan 8.210 nan 0.000 0.434 71 E N 4.178 124.347 120.200 -0.052 0.000 2.206 71 E HA 0.043 4.393 4.350 0.001 0.000 0.195 71 E C 0.714 177.356 176.600 0.070 0.000 0.935 71 E CA 1.049 57.488 56.400 0.065 0.000 0.875 71 E CB 0.636 30.453 29.700 0.195 0.000 0.841 71 E HN 0.860 nan 8.360 nan 0.000 0.477 72 S N -0.471 115.251 115.700 0.037 0.000 4.799 72 S HA -0.153 4.317 4.470 0.001 0.000 0.219 72 S C -0.335 174.280 174.600 0.025 0.000 1.263 72 S CA -0.084 58.134 58.200 0.030 0.000 1.950 72 S CB -1.234 61.993 63.200 0.044 0.000 1.267 72 S HN 0.142 nan 8.310 nan 0.000 0.307 73 E N 2.745 122.961 120.200 0.027 0.000 2.379 73 E HA 0.456 4.807 4.350 0.001 0.000 0.209 73 E C 0.663 177.280 176.600 0.028 0.000 1.284 73 E CA 0.311 56.724 56.400 0.022 0.000 1.333 73 E CB -0.128 29.582 29.700 0.017 0.000 1.307 73 E HN 0.688 nan 8.360 nan 0.000 0.441 74 G N 0.979 109.801 108.800 0.037 0.000 3.039 74 G HA2 0.150 4.110 3.960 0.001 0.000 0.202 74 G HA3 0.150 4.110 3.960 0.001 0.000 0.202 74 G C -1.062 173.866 174.900 0.046 0.000 1.151 74 G CA -0.798 44.331 45.100 0.047 0.000 0.836 74 G HN 0.125 nan 8.290 nan 0.000 0.598 75 K N 0.625 121.064 120.400 0.066 0.000 2.270 75 K HA 0.438 4.758 4.320 0.001 0.000 0.276 75 K C -1.029 175.592 176.600 0.034 0.000 1.023 75 K CA 0.149 56.468 56.287 0.054 0.000 0.955 75 K CB 0.950 33.495 32.500 0.074 0.000 0.975 75 K HN 0.310 nan 8.250 nan 0.000 0.471 76 K N 1.607 122.017 120.400 0.017 0.000 2.507 76 K HA 0.499 4.819 4.320 0.001 0.000 0.252 76 K C -1.558 175.042 176.600 0.001 0.000 0.943 76 K CA -0.722 55.564 56.287 -0.002 0.000 0.808 76 K CB 2.189 34.687 32.500 -0.005 0.000 1.142 76 K HN 0.750 nan 8.250 nan 0.000 0.426 77 A N 1.934 124.752 122.820 -0.004 0.000 2.402 77 A HA 0.724 5.044 4.320 0.001 0.000 0.291 77 A C -0.775 176.808 177.584 -0.000 0.000 1.051 77 A CA -0.728 51.311 52.037 0.003 0.000 0.716 77 A CB 1.245 20.254 19.000 0.016 0.000 1.223 77 A HN 0.743 nan 8.150 nan 0.000 0.425 78 A N 1.362 124.182 122.820 0.001 0.000 2.445 78 A HA 0.758 5.078 4.320 0.001 0.000 0.242 78 A C 0.631 178.221 177.584 0.010 0.000 1.075 78 A CA 0.732 52.772 52.037 0.004 0.000 0.777 78 A CB 0.226 19.221 19.000 -0.008 0.000 1.013 78 A HN 2.644 nan 8.150 nan 0.000 0.493 79 A N 0.000 122.832 122.820 0.020 0.000 2.254 79 A HA 0.000 4.320 4.320 0.001 0.000 0.244 79 A CA 0.000 52.049 52.037 0.020 0.000 0.836 79 A CB 0.000 19.010 19.000 0.017 0.000 0.831 79 A HN 0.000 nan 8.150 nan 0.000 0.486