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 3i6p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEALGMIETR GLVALIEASD AMVKAARVKL VGVKQIGGGL CTAMVRGDVA DATA SEQUENCE ACKAATDAGA AAAQRIGELV SVHVIPRPHG DLEEVFPIGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 1.633 121.829 120.200 -0.008 0.000 2.398 2 E HA 0.566 4.916 4.350 0.000 0.000 0.263 2 E C 0.278 176.872 176.600 -0.010 0.000 1.046 2 E CA 0.133 56.528 56.400 -0.008 0.000 0.908 2 E CB 1.085 30.783 29.700 -0.005 0.000 0.963 2 E HN 0.713 nan 8.360 nan 0.000 0.431 3 A N 2.414 125.224 122.820 -0.016 0.000 2.386 3 A HA 0.300 4.620 4.320 0.000 0.000 0.246 3 A C -0.577 176.993 177.584 -0.022 0.000 1.089 3 A CA -0.273 51.749 52.037 -0.024 0.000 0.790 3 A CB 0.321 19.300 19.000 -0.035 0.000 1.042 3 A HN 0.431 nan 8.150 nan 0.000 0.497 4 L N 0.813 122.017 121.223 -0.032 0.000 2.362 4 L HA 0.765 5.105 4.340 0.000 0.000 0.275 4 L C 0.122 176.962 176.870 -0.049 0.000 0.998 4 L CA 0.146 54.969 54.840 -0.027 0.000 0.820 4 L CB 1.764 43.815 42.059 -0.013 0.000 1.270 4 L HN 0.761 nan 8.230 nan 0.000 0.415 5 G N 5.199 113.978 108.800 -0.035 0.000 2.452 5 G HA2 0.699 4.659 3.960 0.000 0.000 0.324 5 G HA3 0.699 4.659 3.960 0.000 0.000 0.324 5 G C -1.195 173.697 174.900 -0.014 0.000 1.214 5 G CA -0.694 44.384 45.100 -0.037 0.000 0.947 5 G HN 0.580 nan 8.290 nan 0.000 0.478 6 M N 1.784 121.384 119.600 -0.001 0.000 2.386 6 M HA 0.480 4.960 4.480 0.000 0.000 0.293 6 M C -0.987 175.324 176.300 0.018 0.000 1.120 6 M CA -0.464 54.841 55.300 0.010 0.000 0.909 6 M CB 2.987 35.594 32.600 0.012 0.000 1.661 6 M HN 0.213 nan 8.290 nan 0.000 0.452 7 I N 1.437 122.013 120.570 0.010 0.000 2.509 7 I HA 0.443 4.613 4.170 0.000 0.000 0.293 7 I C -0.691 175.429 176.117 0.005 0.000 1.020 7 I CA -0.520 60.786 61.300 0.010 0.000 1.088 7 I CB 2.220 40.224 38.000 0.007 0.000 1.267 7 I HN 0.727 nan 8.210 nan 0.000 0.430 8 E N 4.500 124.702 120.200 0.003 0.000 2.199 8 E HA 0.522 4.872 4.350 0.000 0.000 0.265 8 E C -1.066 175.534 176.600 0.001 0.000 0.882 8 E CA -0.481 55.919 56.400 -0.000 0.000 0.759 8 E CB 1.801 31.497 29.700 -0.007 0.000 1.148 8 E HN 0.701 nan 8.360 nan 0.000 0.412 9 T N 1.100 115.655 114.554 0.002 0.000 2.916 9 T HA 0.464 4.814 4.350 0.000 0.000 0.292 9 T C -0.304 174.397 174.700 0.002 0.000 1.064 9 T CA -1.064 61.038 62.100 0.002 0.000 1.011 9 T CB 1.491 70.361 68.868 0.003 0.000 1.152 9 T HN 0.400 nan 8.240 nan 0.000 0.510 10 R N 0.693 121.194 120.500 0.002 0.000 2.280 10 R HA 0.553 4.894 4.340 0.000 0.000 0.326 10 R C -0.151 176.151 176.300 0.003 0.000 1.080 10 R CA 0.156 56.257 56.100 0.002 0.000 1.002 10 R CB -0.090 30.210 30.300 0.001 0.000 1.136 10 R HN 1.285 nan 8.270 nan 0.000 0.509 11 G N 3.102 111.904 108.800 0.004 0.000 3.101 11 G HA2 -0.158 3.802 3.960 0.000 0.000 0.672 11 G HA3 -0.158 3.802 3.960 0.000 0.000 0.672 11 G C -0.340 174.563 174.900 0.005 0.000 1.331 11 G CA -0.676 44.426 45.100 0.004 0.000 0.925 11 G HN 0.534 nan 8.290 nan 0.000 0.596 12 L N 2.990 124.216 121.223 0.005 0.000 2.109 12 L HA 0.105 4.445 4.340 0.000 0.000 0.207 12 L C 2.823 179.696 176.870 0.005 0.000 1.086 12 L CA 2.479 57.322 54.840 0.006 0.000 0.760 12 L CB -0.373 41.690 42.059 0.006 0.000 0.910 12 L HN 0.678 nan 8.230 nan 0.000 0.437 13 V N 0.186 120.102 119.914 0.004 0.000 2.332 13 V HA -0.331 3.789 4.120 0.000 0.000 0.248 13 V C 2.800 178.897 176.094 0.004 0.000 1.055 13 V CA 1.694 63.996 62.300 0.004 0.000 1.038 13 V CB -1.361 30.464 31.823 0.003 0.000 0.651 13 V HN 0.606 nan 8.190 nan 0.000 0.450 14 A N -0.596 122.226 122.820 0.003 0.000 1.978 14 A HA -0.213 4.107 4.320 0.000 0.000 0.220 14 A C 2.155 179.741 177.584 0.004 0.000 1.170 14 A CA 2.154 54.193 52.037 0.003 0.000 0.636 14 A CB -0.477 18.525 19.000 0.003 0.000 0.810 14 A HN 0.466 nan 8.150 nan 0.000 0.448 15 L N -0.430 120.795 121.223 0.004 0.000 2.131 15 L HA 0.067 4.407 4.340 0.000 0.000 0.206 15 L C 2.196 179.069 176.870 0.005 0.000 1.087 15 L CA 1.287 56.130 54.840 0.005 0.000 0.767 15 L CB -0.272 41.791 42.059 0.006 0.000 0.917 15 L HN 0.414 nan 8.230 nan 0.000 0.441 16 I N -0.436 120.137 120.570 0.005 0.000 2.226 16 I HA -0.261 3.909 4.170 0.000 0.000 0.245 16 I C 2.422 178.542 176.117 0.004 0.000 1.100 16 I CA 1.402 62.705 61.300 0.005 0.000 1.374 16 I CB -0.278 37.724 38.000 0.005 0.000 1.057 16 I HN 0.346 nan 8.210 nan 0.000 0.413 17 E N 1.700 121.902 120.200 0.003 0.000 2.072 17 E HA -0.187 4.163 4.350 0.000 0.000 0.191 17 E C 2.103 178.705 176.600 0.003 0.000 0.985 17 E CA 1.653 58.055 56.400 0.003 0.000 0.801 17 E CB -0.156 29.545 29.700 0.002 0.000 0.750 17 E HN 0.388 nan 8.360 nan 0.000 0.452 18 A N 0.139 122.960 122.820 0.003 0.000 1.877 18 A HA -0.183 4.137 4.320 0.000 0.000 0.216 18 A C 2.469 180.054 177.584 0.003 0.000 1.186 18 A CA 1.991 54.030 52.037 0.003 0.000 0.620 18 A CB -0.887 18.115 19.000 0.004 0.000 0.822 18 A HN 0.321 nan 8.150 nan 0.000 0.443 19 S N -0.354 115.348 115.700 0.004 0.000 2.368 19 S HA -0.186 4.284 4.470 0.000 0.000 0.225 19 S C 1.783 176.385 174.600 0.003 0.000 1.030 19 S CA 1.603 59.805 58.200 0.004 0.000 0.999 19 S CB -0.461 62.742 63.200 0.005 0.000 0.844 19 S HN 0.744 nan 8.310 nan 0.000 0.459 20 D N 1.312 121.713 120.400 0.003 0.000 2.097 20 D HA -0.042 4.598 4.640 0.000 0.000 0.195 20 D C 1.969 178.270 176.300 0.001 0.000 0.989 20 D CA 1.289 55.290 54.000 0.002 0.000 0.827 20 D CB -0.280 40.521 40.800 0.002 0.000 0.966 20 D HN 0.325 nan 8.370 nan 0.000 0.456 21 A N -0.155 122.666 122.820 0.001 0.000 1.930 21 A HA -0.112 4.208 4.320 0.000 0.000 0.217 21 A C 2.307 179.890 177.584 -0.001 0.000 1.175 21 A CA 1.201 53.238 52.037 0.000 0.000 0.627 21 A CB -0.528 18.472 19.000 0.000 0.000 0.815 21 A HN 0.275 nan 8.150 nan 0.000 0.443 22 M N -0.090 119.510 119.600 -0.000 0.000 2.067 22 M HA -0.159 4.321 4.480 0.000 0.000 0.260 22 M C 2.221 178.520 176.300 -0.002 0.000 1.069 22 M CA 2.151 57.450 55.300 -0.002 0.000 1.117 22 M CB -0.619 31.980 32.600 -0.001 0.000 1.334 22 M HN 0.449 nan 8.290 nan 0.000 0.407 23 V N -2.110 117.803 119.914 -0.001 0.000 2.913 23 V HA -0.160 3.960 4.120 0.000 0.000 0.260 23 V C 1.634 177.728 176.094 -0.001 0.000 1.098 23 V CA 1.534 63.834 62.300 -0.000 0.000 1.121 23 V CB -0.988 30.835 31.823 0.001 0.000 0.714 23 V HN 0.419 nan 8.190 nan 0.000 0.487 24 K N 0.732 121.132 120.400 -0.001 0.000 2.356 24 K HA 0.407 4.727 4.320 0.000 0.000 0.195 24 K C 2.132 178.731 176.600 -0.002 0.000 1.037 24 K CA 0.864 57.150 56.287 -0.001 0.000 1.014 24 K CB 0.064 32.564 32.500 -0.000 0.000 0.815 24 K HN 0.547 nan 8.250 nan 0.000 0.507 25 A N 1.056 123.874 122.820 -0.002 0.000 2.081 25 A HA 0.376 4.696 4.320 0.000 0.000 0.214 25 A C 0.762 178.343 177.584 -0.004 0.000 1.158 25 A CA 0.751 52.786 52.037 -0.003 0.000 0.724 25 A CB 0.236 19.233 19.000 -0.004 0.000 0.826 25 A HN 0.225 nan 8.150 nan 0.000 0.463 26 A N -1.534 121.284 122.820 -0.004 0.000 2.564 26 A HA 0.659 4.979 4.320 0.000 0.000 0.291 26 A C -0.556 177.025 177.584 -0.005 0.000 1.102 26 A CA -0.776 51.258 52.037 -0.005 0.000 0.660 26 A CB 0.342 19.337 19.000 -0.008 0.000 1.283 26 A HN 0.087 nan 8.150 nan 0.000 0.430 27 R N 0.433 120.930 120.500 -0.005 0.000 3.247 27 R HA 0.406 4.746 4.340 0.000 0.000 0.212 27 R C -0.427 175.870 176.300 -0.005 0.000 1.604 27 R CA 0.504 56.601 56.100 -0.005 0.000 1.279 27 R CB -0.804 29.493 30.300 -0.005 0.000 1.277 27 R HN 1.074 nan 8.270 nan 0.000 0.669 28 V N -0.395 119.517 119.914 -0.004 0.000 2.769 28 V HA 0.641 4.761 4.120 0.000 0.000 0.312 28 V C -0.747 175.346 176.094 -0.001 0.000 1.061 28 V CA -1.322 60.975 62.300 -0.004 0.000 0.931 28 V CB 2.088 33.907 31.823 -0.006 0.000 1.010 28 V HN 0.244 nan 8.190 nan 0.000 0.433 29 K N 3.100 123.500 120.400 -0.000 0.000 2.183 29 K HA 0.596 4.916 4.320 0.000 0.000 0.274 29 K C -0.829 175.774 176.600 0.004 0.000 1.009 29 K CA -0.726 55.562 56.287 0.003 0.000 0.888 29 K CB 1.326 33.829 32.500 0.004 0.000 1.078 29 K HN 0.882 nan 8.250 nan 0.000 0.459 30 L N 6.835 128.061 121.223 0.005 0.000 2.433 30 L HA 0.141 4.481 4.340 0.000 0.000 0.284 30 L C 0.418 177.294 176.870 0.011 0.000 1.120 30 L CA 0.365 55.210 54.840 0.007 0.000 0.879 30 L CB 0.551 42.614 42.059 0.007 0.000 1.232 30 L HN 0.663 nan 8.230 nan 0.000 0.454 31 V N 2.174 122.096 119.914 0.014 0.000 3.565 31 V HA 0.716 4.836 4.120 0.000 0.000 0.260 31 V C 0.728 176.836 176.094 0.024 0.000 1.231 31 V CA 0.651 62.962 62.300 0.018 0.000 1.100 31 V CB -0.312 31.524 31.823 0.021 0.000 0.807 31 V HN 0.808 nan 8.190 nan 0.000 0.454 32 G N -1.022 107.793 108.800 0.025 0.000 2.579 32 G HA2 0.567 4.527 3.960 0.000 0.000 0.292 32 G HA3 0.567 4.527 3.960 0.000 0.000 0.292 32 G C -2.006 172.912 174.900 0.029 0.000 1.484 32 G CA -0.176 44.942 45.100 0.031 0.000 0.813 32 G HN 0.349 nan 8.290 nan 0.000 0.515 33 V N 0.775 120.708 119.914 0.031 0.000 2.808 33 V HA 0.706 4.826 4.120 0.000 0.000 0.308 33 V C -0.602 175.514 176.094 0.036 0.000 1.099 33 V CA -0.865 61.452 62.300 0.028 0.000 0.920 33 V CB 2.197 34.032 31.823 0.021 0.000 1.014 33 V HN 0.722 nan 8.190 nan 0.000 0.425 34 K N 4.044 124.468 120.400 0.039 0.000 2.507 34 K HA 0.486 4.806 4.320 0.000 0.000 0.251 34 K C -0.965 175.657 176.600 0.037 0.000 0.943 34 K CA -0.585 55.730 56.287 0.046 0.000 0.794 34 K CB 2.259 34.804 32.500 0.075 0.000 1.188 34 K HN 0.892 nan 8.250 nan 0.000 0.428 35 Q N 4.327 124.145 119.800 0.031 0.000 2.256 35 Q HA 0.381 4.721 4.340 0.000 0.000 0.257 35 Q C 0.281 176.298 176.000 0.029 0.000 0.936 35 Q CA -0.498 55.320 55.803 0.025 0.000 0.903 35 Q CB 1.115 29.864 28.738 0.019 0.000 1.263 35 Q HN 0.752 nan 8.270 nan 0.000 0.440 36 I N -1.500 119.086 120.570 0.026 0.000 4.050 36 I HA 0.545 4.715 4.170 0.000 0.000 0.327 36 I C 0.439 176.568 176.117 0.020 0.000 1.473 36 I CA -0.019 61.298 61.300 0.029 0.000 1.124 36 I CB 0.606 38.628 38.000 0.036 0.000 1.129 36 I HN 0.906 nan 8.210 nan 0.000 0.428 37 G N 0.949 109.758 108.800 0.016 0.000 2.781 37 G HA2 0.214 4.174 3.960 0.000 0.000 0.683 37 G HA3 0.214 4.174 3.960 0.000 0.000 0.683 37 G C 0.589 175.495 174.900 0.010 0.000 1.390 37 G CA -0.312 44.795 45.100 0.012 0.000 0.850 37 G HN 1.496 nan 8.290 nan 0.000 0.557 38 G N -1.282 107.522 108.800 0.007 0.000 2.155 38 G HA2 0.356 4.316 3.960 0.000 0.000 0.257 38 G HA3 0.356 4.316 3.960 0.000 0.000 0.257 38 G C 1.919 176.822 174.900 0.005 0.000 0.983 38 G CA 1.042 46.145 45.100 0.006 0.000 0.676 38 G HN 3.167 nan 8.290 nan 0.000 0.528 39 G N -1.561 107.243 108.800 0.006 0.000 2.159 39 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 39 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 39 G C 0.336 175.239 174.900 0.006 0.000 0.977 39 G CA 0.559 45.662 45.100 0.005 0.000 0.652 39 G HN 1.377 nan 8.290 nan 0.000 0.531 40 L N 0.857 122.085 121.223 0.007 0.000 2.275 40 L HA 0.620 4.960 4.340 0.000 0.000 0.288 40 L C 0.827 177.703 176.870 0.010 0.000 1.046 40 L CA -0.751 54.094 54.840 0.007 0.000 0.805 40 L CB 1.192 43.255 42.059 0.006 0.000 1.193 40 L HN 0.427 nan 8.230 nan 0.000 0.426 41 C N 0.142 119.448 119.300 0.009 0.000 2.994 41 C HA 0.859 5.319 4.460 0.000 0.000 0.305 41 C C -0.136 174.860 174.990 0.010 0.000 1.251 41 C CA -0.746 58.279 59.018 0.012 0.000 1.478 41 C CB 1.520 29.267 27.740 0.012 0.000 1.922 41 C HN 0.746 nan 8.230 nan 0.000 0.472 42 T N 1.339 115.901 114.554 0.013 0.000 2.886 42 T HA 0.787 5.137 4.350 0.000 0.000 0.292 42 T C -0.372 174.336 174.700 0.014 0.000 1.012 42 T CA -0.070 62.036 62.100 0.010 0.000 0.982 42 T CB 1.692 70.563 68.868 0.005 0.000 1.018 42 T HN 1.272 nan 8.240 nan 0.000 0.451 43 A N 3.293 126.119 122.820 0.010 0.000 2.342 43 A HA 0.896 5.216 4.320 0.000 0.000 0.323 43 A C -0.783 176.806 177.584 0.009 0.000 1.125 43 A CA -0.770 51.273 52.037 0.011 0.000 0.785 43 A CB 0.862 19.867 19.000 0.009 0.000 1.221 43 A HN 0.787 nan 8.150 nan 0.000 0.463 44 M N 2.240 121.848 119.600 0.012 0.000 2.253 44 M HA 0.528 5.008 4.480 0.000 0.000 0.314 44 M C -0.472 175.834 176.300 0.009 0.000 1.019 44 M CA -0.609 54.697 55.300 0.010 0.000 0.932 44 M CB 2.230 34.842 32.600 0.019 0.000 1.606 44 M HN 0.699 nan 8.290 nan 0.000 0.430 45 V N 0.378 120.294 119.914 0.003 0.000 2.914 45 V HA 0.828 4.948 4.120 0.000 0.000 0.314 45 V C -0.968 175.125 176.094 -0.002 0.000 1.084 45 V CA -0.836 61.465 62.300 0.001 0.000 0.963 45 V CB 2.209 34.031 31.823 -0.002 0.000 1.025 45 V HN 0.784 nan 8.190 nan 0.000 0.432 46 R N 1.940 122.440 120.500 0.000 0.000 2.599 46 R HA 0.933 5.273 4.340 0.000 0.000 0.295 46 R C 0.125 176.422 176.300 -0.005 0.000 0.963 46 R CA 0.061 56.160 56.100 -0.002 0.000 0.883 46 R CB 1.588 31.891 30.300 0.004 0.000 1.171 46 R HN 1.404 nan 8.270 nan 0.000 0.450 47 G N 0.669 109.463 108.800 -0.009 0.000 2.428 47 G HA2 0.204 4.164 3.960 0.000 0.000 0.305 47 G HA3 0.204 4.164 3.960 0.000 0.000 0.305 47 G C -1.510 173.383 174.900 -0.013 0.000 1.260 47 G CA -0.713 44.381 45.100 -0.009 0.000 0.853 47 G HN 0.562 nan 8.290 nan 0.000 0.480 48 D N -0.979 119.413 120.400 -0.013 0.000 2.377 48 D HA 0.356 4.996 4.640 0.000 0.000 0.245 48 D C 1.520 177.808 176.300 -0.020 0.000 1.196 48 D CA -0.240 53.751 54.000 -0.015 0.000 0.962 48 D CB 1.367 42.159 40.800 -0.012 0.000 1.127 48 D HN 0.214 nan 8.370 nan 0.000 0.471 49 V N 1.027 120.927 119.914 -0.022 0.000 2.343 49 V HA -0.236 3.884 4.120 0.000 0.000 0.247 49 V C 2.470 178.547 176.094 -0.029 0.000 1.051 49 V CA 2.267 64.549 62.300 -0.030 0.000 1.036 49 V CB -1.255 30.550 31.823 -0.030 0.000 0.654 49 V HN 0.802 nan 8.190 nan 0.000 0.451 50 A N 0.030 122.837 122.820 -0.022 0.000 1.933 50 A HA -0.085 4.235 4.320 0.000 0.000 0.218 50 A C 2.431 180.004 177.584 -0.018 0.000 1.175 50 A CA 2.030 54.055 52.037 -0.019 0.000 0.628 50 A CB -0.747 18.244 19.000 -0.014 0.000 0.814 50 A HN 0.569 nan 8.150 nan 0.000 0.444 51 A N -0.969 121.841 122.820 -0.017 0.000 1.877 51 A HA -0.186 4.134 4.320 0.000 0.000 0.216 51 A C 2.298 179.872 177.584 -0.018 0.000 1.186 51 A CA 1.731 53.759 52.037 -0.015 0.000 0.620 51 A CB -1.264 17.728 19.000 -0.012 0.000 0.822 51 A HN 0.597 nan 8.150 nan 0.000 0.443 52 C N -0.859 118.427 119.300 -0.024 0.000 2.435 52 C HA -0.012 4.448 4.460 0.000 0.000 0.279 52 C C 2.673 177.643 174.990 -0.034 0.000 1.321 52 C CA 1.160 60.160 59.018 -0.030 0.000 1.752 52 C CB -0.876 26.840 27.740 -0.040 0.000 1.959 52 C HN 0.663 nan 8.230 nan 0.000 0.500 53 K N 1.189 121.568 120.400 -0.035 0.000 2.025 53 K HA -0.113 4.207 4.320 0.000 0.000 0.207 53 K C 2.174 178.761 176.600 -0.021 0.000 1.049 53 K CA 1.620 57.887 56.287 -0.033 0.000 0.933 53 K CB -0.281 32.200 32.500 -0.031 0.000 0.714 53 K HN 0.416 nan 8.250 nan 0.000 0.438 54 A N 1.135 123.944 122.820 -0.017 0.000 1.873 54 A HA -0.070 4.250 4.320 0.000 0.000 0.215 54 A C 2.322 179.900 177.584 -0.010 0.000 1.186 54 A CA 1.798 53.828 52.037 -0.012 0.000 0.616 54 A CB -0.738 18.256 19.000 -0.010 0.000 0.823 54 A HN 0.456 nan 8.150 nan 0.000 0.442 55 A N 0.005 122.818 122.820 -0.012 0.000 1.859 55 A HA -0.191 4.129 4.320 0.000 0.000 0.217 55 A C 2.499 180.078 177.584 -0.008 0.000 1.198 55 A CA 3.067 55.098 52.037 -0.009 0.000 0.629 55 A CB -1.637 17.357 19.000 -0.010 0.000 0.830 55 A HN 0.824 nan 8.150 nan 0.000 0.446 56 T N -2.460 112.087 114.554 -0.012 0.000 2.867 56 T HA -0.135 4.215 4.350 0.000 0.000 0.268 56 T C 1.336 176.033 174.700 -0.005 0.000 1.057 56 T CA 1.598 63.693 62.100 -0.008 0.000 1.136 56 T CB -0.507 68.353 68.868 -0.013 0.000 0.874 56 T HN 0.360 nan 8.240 nan 0.000 0.466 57 D N 2.007 122.403 120.400 -0.007 0.000 2.117 57 D HA 0.080 4.720 4.640 0.000 0.000 0.197 57 D C 2.474 178.773 176.300 -0.002 0.000 0.987 57 D CA 1.467 55.465 54.000 -0.004 0.000 0.829 57 D CB -0.675 40.122 40.800 -0.005 0.000 0.961 57 D HN 0.565 nan 8.370 nan 0.000 0.460 58 A N 0.647 123.465 122.820 -0.003 0.000 1.855 58 A HA 0.015 4.335 4.320 0.000 0.000 0.215 58 A C 2.395 179.979 177.584 -0.001 0.000 1.191 58 A CA 2.063 54.099 52.037 -0.002 0.000 0.613 58 A CB -1.194 17.805 19.000 -0.002 0.000 0.829 58 A HN 0.290 nan 8.150 nan 0.000 0.442 59 G N -0.293 108.507 108.800 -0.001 0.000 2.476 59 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 59 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 59 G C 1.773 176.674 174.900 0.002 0.000 1.164 59 G CA 1.843 46.943 45.100 0.001 0.000 0.768 59 G HN 0.835 nan 8.290 nan 0.000 0.560 60 A N 1.264 124.086 122.820 0.003 0.000 1.865 60 A HA 0.164 4.484 4.320 0.000 0.000 0.217 60 A C 2.876 180.462 177.584 0.003 0.000 1.191 60 A CA 2.769 54.809 52.037 0.004 0.000 0.623 60 A CB -1.038 17.966 19.000 0.006 0.000 0.826 60 A HN 0.948 nan 8.150 nan 0.000 0.444 61 A N -0.376 122.445 122.820 0.002 0.000 1.902 61 A HA 0.166 4.486 4.320 0.000 0.000 0.217 61 A C 2.531 180.116 177.584 0.001 0.000 1.181 61 A CA 2.206 54.244 52.037 0.002 0.000 0.623 61 A CB -1.114 17.887 19.000 0.001 0.000 0.818 61 A HN 1.158 nan 8.150 nan 0.000 0.443 62 A N 0.032 122.852 122.820 0.001 0.000 1.892 62 A HA 0.045 4.365 4.320 0.000 0.000 0.218 62 A C 2.540 180.125 177.584 0.002 0.000 1.188 62 A CA 2.543 54.581 52.037 0.001 0.000 0.631 62 A CB -1.149 17.852 19.000 0.001 0.000 0.822 62 A HN 1.127 nan 8.150 nan 0.000 0.447 63 A N -1.054 121.767 122.820 0.002 0.000 1.902 63 A HA -0.209 4.111 4.320 0.000 0.000 0.217 63 A C 2.102 179.688 177.584 0.002 0.000 1.181 63 A CA 1.700 53.739 52.037 0.002 0.000 0.623 63 A CB -0.637 18.365 19.000 0.003 0.000 0.818 63 A HN 0.647 nan 8.150 nan 0.000 0.443 64 Q N -0.645 119.156 119.800 0.002 0.000 2.181 64 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 64 Q C 2.264 178.265 176.000 0.001 0.000 0.980 64 Q CA 1.518 57.322 55.803 0.002 0.000 0.862 64 Q CB -0.177 28.562 28.738 0.002 0.000 0.905 64 Q HN 0.614 nan 8.270 nan 0.000 0.429 65 R N 0.195 120.696 120.500 0.001 0.000 2.115 65 R HA -0.089 4.251 4.340 0.000 0.000 0.230 65 R C 2.157 178.458 176.300 0.001 0.000 1.111 65 R CA 1.469 57.570 56.100 0.001 0.000 0.976 65 R CB -0.169 30.132 30.300 0.001 0.000 0.870 65 R HN 0.445 nan 8.270 nan 0.000 0.445 66 I N -4.580 115.991 120.570 0.001 0.000 4.227 66 I HA 0.407 4.577 4.170 0.000 0.000 0.334 66 I C 0.642 176.760 176.117 0.002 0.000 1.341 66 I CA -0.103 61.198 61.300 0.001 0.000 1.123 66 I CB 1.116 39.117 38.000 0.002 0.000 1.097 66 I HN 0.023 nan 8.210 nan 0.000 0.399 67 G N 0.933 109.734 108.800 0.002 0.000 2.677 67 G HA2 0.291 4.251 3.960 0.000 0.000 0.283 67 G HA3 0.291 4.251 3.960 0.000 0.000 0.283 67 G C -1.725 173.176 174.900 0.001 0.000 1.221 67 G CA -0.459 44.642 45.100 0.002 0.000 0.851 67 G HN 0.128 nan 8.290 nan 0.000 0.504 68 E N 0.181 120.381 120.200 0.001 0.000 2.092 68 E HA 0.463 4.813 4.350 0.000 0.000 0.271 68 E C -1.082 175.519 176.600 0.001 0.000 0.919 68 E CA -0.636 55.765 56.400 0.001 0.000 0.760 68 E CB 1.422 31.122 29.700 0.001 0.000 1.106 68 E HN 0.341 nan 8.360 nan 0.000 0.408 69 L N 5.078 126.302 121.223 0.001 0.000 2.349 69 L HA 0.132 4.472 4.340 0.000 0.000 0.275 69 L C 0.059 176.928 176.870 -0.001 0.000 1.115 69 L CA 0.410 55.251 54.840 0.001 0.000 0.820 69 L CB 1.523 43.583 42.059 0.002 0.000 1.135 69 L HN 0.542 nan 8.230 nan 0.000 0.445 70 V N 1.961 121.874 119.914 -0.002 0.000 2.911 70 V HA 0.360 4.480 4.120 0.000 0.000 0.237 70 V C 0.435 176.524 176.094 -0.008 0.000 1.156 70 V CA 0.643 62.940 62.300 -0.006 0.000 1.180 70 V CB 0.543 32.362 31.823 -0.007 0.000 0.932 70 V HN 0.817 nan 8.190 nan 0.000 0.483 71 S N -1.174 114.523 115.700 -0.005 0.000 2.570 71 S HA 0.709 5.179 4.470 0.000 0.000 0.270 71 S C -1.490 173.119 174.600 0.015 0.000 1.149 71 S CA -0.350 57.848 58.200 -0.003 0.000 0.837 71 S CB 2.752 65.939 63.200 -0.022 0.000 1.124 71 S HN 0.121 nan 8.310 nan 0.000 0.465 72 V N 2.288 122.224 119.914 0.037 0.000 2.777 72 V HA 0.822 4.942 4.120 0.000 0.000 0.306 72 V C -2.036 174.135 176.094 0.127 0.000 1.112 72 V CA -0.106 62.228 62.300 0.056 0.000 0.917 72 V CB 2.000 33.843 31.823 0.033 0.000 1.018 72 V HN 1.075 nan 8.190 nan 0.000 0.426 73 H N 3.077 122.133 119.070 -0.024 0.000 3.112 73 H HA 0.723 5.279 4.556 -0.000 0.000 0.347 73 H C -1.952 173.361 175.328 -0.026 0.000 1.188 73 H CA -0.196 55.836 56.048 -0.027 0.000 1.240 73 H CB 2.193 31.933 29.762 -0.036 0.000 1.920 73 H HN 0.571 nan 8.280 nan 0.000 0.535 74 V N 5.961 125.539 119.914 -0.560 0.000 2.495 74 V HA 0.404 4.525 4.120 0.000 0.000 0.298 74 V C 0.007 175.748 176.094 -0.589 0.000 1.031 74 V CA -0.619 61.434 62.300 -0.412 0.000 0.871 74 V CB 1.538 33.229 31.823 -0.220 0.000 0.988 74 V HN 0.614 nan 8.190 nan 0.000 0.432 75 I N 6.964 127.356 120.570 -0.297 0.000 2.328 75 I HA 0.315 4.485 4.170 0.000 0.000 0.287 75 I C -1.627 174.438 176.117 -0.088 0.000 1.012 75 I CA -1.816 59.392 61.300 -0.155 0.000 1.195 75 I CB 2.185 40.168 38.000 -0.029 0.000 1.350 75 I HN 0.449 nan 8.210 nan 0.000 0.464 76 P HA -0.055 nan 4.420 nan 0.000 0.216 76 P C 0.236 177.521 177.300 -0.025 0.000 1.153 76 P CA 1.206 64.277 63.100 -0.048 0.000 0.844 76 P CB 0.243 31.918 31.700 -0.041 0.000 0.787 77 R N -0.032 120.461 120.500 -0.012 0.000 2.651 77 R HA 0.308 4.648 4.340 0.000 0.000 0.282 77 R C -2.416 173.895 176.300 0.018 0.000 1.565 77 R CA -1.488 54.611 56.100 -0.002 0.000 1.661 77 R CB 0.636 30.934 30.300 -0.002 0.000 1.189 77 R HN 0.226 nan 8.270 nan 0.000 0.621 78 P HA -0.007 nan 4.420 nan 0.000 0.275 78 P C -0.403 176.946 177.300 0.081 0.000 1.227 78 P CA -0.086 63.049 63.100 0.059 0.000 0.781 78 P CB 0.742 32.470 31.700 0.047 0.000 0.906 79 H N 1.538 120.629 119.070 0.034 0.000 2.871 79 H HA 0.034 4.590 4.556 -0.000 0.000 0.355 79 H C 1.740 177.094 175.328 0.044 0.000 1.092 79 H CA 1.160 57.230 56.048 0.037 0.000 1.420 79 H CB 0.966 30.754 29.762 0.043 0.000 1.400 79 H HN 0.610 nan 8.280 nan 0.000 0.604 80 G N 3.417 112.182 108.800 -0.058 0.000 2.422 80 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 80 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 80 G C 1.153 176.159 174.900 0.175 0.000 1.146 80 G CA 0.666 45.790 45.100 0.040 0.000 0.769 80 G HN 0.608 nan 8.290 nan 0.000 0.547 81 D N 0.303 120.930 120.400 0.377 0.000 2.182 81 D HA -0.093 4.547 4.640 0.000 0.000 0.201 81 D C 2.340 178.737 176.300 0.162 0.000 0.986 81 D CA 0.337 54.473 54.000 0.227 0.000 0.847 81 D CB -0.224 40.675 40.800 0.166 0.000 0.942 81 D HN 0.150 nan 8.370 nan 0.000 0.467 82 L N 0.747 122.102 121.223 0.220 0.000 2.127 82 L HA -0.141 4.199 4.340 0.000 0.000 0.211 82 L C 2.174 179.194 176.870 0.250 0.000 1.089 82 L CA 1.370 56.384 54.840 0.289 0.000 0.757 82 L CB -0.719 41.504 42.059 0.274 0.000 0.899 82 L HN 0.076 nan 8.230 nan 0.000 0.434 83 E N -0.440 119.854 120.200 0.156 0.000 2.204 83 E HA -0.221 4.129 4.350 0.000 0.000 0.195 83 E C 1.824 178.461 176.600 0.062 0.000 0.990 83 E CA 1.090 57.555 56.400 0.108 0.000 0.821 83 E CB 0.136 29.881 29.700 0.075 0.000 0.750 83 E HN 0.583 nan 8.360 nan 0.000 0.477 84 E N -0.762 119.459 120.200 0.034 0.000 2.216 84 E HA -0.074 4.276 4.350 0.000 0.000 0.192 84 E C 1.739 178.291 176.600 -0.081 0.000 0.988 84 E CA 0.758 57.150 56.400 -0.013 0.000 0.834 84 E CB 0.535 30.229 29.700 -0.010 0.000 0.772 84 E HN 0.134 nan 8.360 nan 0.000 0.479 85 V N -0.061 119.757 119.914 -0.160 0.000 3.212 85 V HA 0.113 4.233 4.120 0.000 0.000 0.244 85 V C 0.131 175.876 176.094 -0.582 0.000 1.151 85 V CA 0.566 62.608 62.300 -0.429 0.000 1.119 85 V CB 0.166 31.599 31.823 -0.650 0.000 0.838 85 V HN 0.031 nan 8.190 nan 0.000 0.470 86 F N 0.716 120.675 119.950 0.016 0.000 2.561 86 F HA 0.523 5.051 4.527 0.000 0.000 0.321 86 F C -2.216 173.594 175.800 0.016 0.000 1.065 86 F CA -2.528 55.481 58.000 0.015 0.000 0.934 86 F CB 1.313 40.325 39.000 0.019 0.000 1.215 86 F HN -0.181 nan 8.300 nan 0.000 0.471 87 P HA 0.109 nan 4.420 nan 0.000 0.226 87 P C 0.409 177.770 177.300 0.102 0.000 1.783 87 P CA 0.499 63.669 63.100 0.116 0.000 0.980 87 P CB -0.535 31.218 31.700 0.089 0.000 1.967 88 I N -2.963 117.674 120.570 0.111 0.000 4.070 88 I HA 0.376 4.546 4.170 0.000 0.000 0.328 88 I C 0.806 176.956 176.117 0.056 0.000 1.298 88 I CA -0.302 61.045 61.300 0.078 0.000 1.173 88 I CB 0.257 38.309 38.000 0.087 0.000 1.051 88 I HN -0.111 nan 8.210 nan 0.000 0.409 89 G N 1.831 110.664 108.800 0.055 0.000 2.572 89 G HA2 0.538 4.498 3.960 0.000 0.000 0.261 89 G HA3 0.538 4.498 3.960 0.000 0.000 0.261 89 G C -0.502 174.415 174.900 0.028 0.000 1.197 89 G CA -0.418 44.705 45.100 0.039 0.000 0.870 89 G HN 0.121 nan 8.290 nan 0.000 0.548 90 L N 0.000 121.235 121.223 0.021 0.000 2.949 90 L HA 0.000 4.340 4.340 0.000 0.000 0.249 90 L CA 0.000 54.849 54.840 0.016 0.000 0.813 90 L CB 0.000 42.066 42.059 0.011 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502