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_C 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 1.681 121.878 120.200 -0.005 0.000 2.390 2 E HA 0.605 4.955 4.350 0.000 0.000 0.261 2 E C 0.338 176.935 176.600 -0.005 0.000 1.076 2 E CA -0.064 56.333 56.400 -0.005 0.000 0.905 2 E CB 1.100 30.798 29.700 -0.003 0.000 0.984 2 E HN 0.751 nan 8.360 nan 0.000 0.427 3 A N 2.141 124.954 122.820 -0.011 0.000 2.429 3 A HA 0.216 4.536 4.320 0.000 0.000 0.242 3 A C -0.494 177.081 177.584 -0.015 0.000 1.088 3 A CA -0.159 51.868 52.037 -0.017 0.000 0.784 3 A CB 0.250 19.233 19.000 -0.028 0.000 1.038 3 A HN 0.378 nan 8.150 nan 0.000 0.501 4 L N 0.781 121.991 121.223 -0.022 0.000 2.381 4 L HA 0.733 5.073 4.340 0.000 0.000 0.274 4 L C 0.111 176.960 176.870 -0.035 0.000 0.988 4 L CA 0.179 55.009 54.840 -0.017 0.000 0.824 4 L CB 1.567 43.623 42.059 -0.005 0.000 1.263 4 L HN 0.797 nan 8.230 nan 0.000 0.410 5 G N 5.366 114.149 108.800 -0.028 0.000 2.452 5 G HA2 0.706 4.666 3.960 0.000 0.000 0.324 5 G HA3 0.706 4.666 3.960 0.000 0.000 0.324 5 G C -1.181 173.710 174.900 -0.015 0.000 1.214 5 G CA -0.660 44.422 45.100 -0.032 0.000 0.947 5 G HN 0.567 nan 8.290 nan 0.000 0.478 6 M N 2.221 121.819 119.600 -0.004 0.000 2.446 6 M HA 0.498 4.978 4.480 0.000 0.000 0.294 6 M C -1.221 175.084 176.300 0.010 0.000 1.158 6 M CA -0.738 54.563 55.300 0.001 0.000 0.899 6 M CB 2.886 35.484 32.600 -0.004 0.000 1.687 6 M HN 0.128 nan 8.290 nan 0.000 0.455 7 I N 1.576 122.148 120.570 0.003 0.000 2.608 7 I HA 0.480 4.651 4.170 0.000 0.000 0.295 7 I C -0.897 175.219 176.117 -0.000 0.000 1.049 7 I CA -0.318 60.985 61.300 0.004 0.000 1.063 7 I CB 2.220 40.222 38.000 0.003 0.000 1.248 7 I HN 0.802 nan 8.210 nan 0.000 0.424 8 E N 3.868 124.067 120.200 -0.001 0.000 2.246 8 E HA 0.553 4.904 4.350 0.000 0.000 0.266 8 E C -1.089 175.509 176.600 -0.002 0.000 0.880 8 E CA -0.406 55.991 56.400 -0.004 0.000 0.762 8 E CB 1.917 31.611 29.700 -0.011 0.000 1.180 8 E HN 0.742 nan 8.360 nan 0.000 0.416 9 T N 1.081 115.635 114.554 -0.001 0.000 2.930 9 T HA 0.486 4.836 4.350 0.000 0.000 0.290 9 T C -0.268 174.432 174.700 0.000 0.000 1.052 9 T CA -1.065 61.035 62.100 -0.000 0.000 1.017 9 T CB 1.479 70.347 68.868 0.001 0.000 1.137 9 T HN 0.407 nan 8.240 nan 0.000 0.511 10 R N 0.532 121.033 120.500 0.000 0.000 2.280 10 R HA 0.558 4.898 4.340 0.000 0.000 0.326 10 R C -0.073 176.228 176.300 0.001 0.000 1.080 10 R CA 0.256 56.357 56.100 0.001 0.000 1.002 10 R CB -0.157 30.143 30.300 0.000 0.000 1.136 10 R HN 1.288 nan 8.270 nan 0.000 0.509 11 G N 2.905 111.707 108.800 0.002 0.000 2.931 11 G HA2 -0.156 3.804 3.960 0.000 0.000 0.675 11 G HA3 -0.156 3.804 3.960 0.000 0.000 0.675 11 G C -0.486 174.416 174.900 0.003 0.000 1.339 11 G CA -0.699 44.403 45.100 0.002 0.000 0.866 11 G HN 0.510 nan 8.290 nan 0.000 0.616 12 L N 2.677 123.902 121.223 0.003 0.000 2.179 12 L HA 0.202 4.542 4.340 0.000 0.000 0.208 12 L C 2.723 179.595 176.870 0.003 0.000 1.096 12 L CA 2.236 57.078 54.840 0.004 0.000 0.779 12 L CB -0.290 41.772 42.059 0.004 0.000 0.922 12 L HN 0.659 nan 8.230 nan 0.000 0.443 13 V N 0.189 120.105 119.914 0.003 0.000 2.295 13 V HA -0.285 3.836 4.120 0.000 0.000 0.246 13 V C 2.815 178.911 176.094 0.002 0.000 1.049 13 V CA 1.615 63.916 62.300 0.002 0.000 1.024 13 V CB -1.387 30.437 31.823 0.002 0.000 0.648 13 V HN 0.567 nan 8.190 nan 0.000 0.447 14 A N -0.343 122.478 122.820 0.002 0.000 1.948 14 A HA -0.252 4.068 4.320 0.000 0.000 0.220 14 A C 2.183 179.768 177.584 0.002 0.000 1.177 14 A CA 2.357 54.395 52.037 0.002 0.000 0.636 14 A CB -0.579 18.422 19.000 0.001 0.000 0.815 14 A HN 0.465 nan 8.150 nan 0.000 0.449 15 L N -0.445 120.779 121.223 0.002 0.000 2.109 15 L HA 0.013 4.353 4.340 0.000 0.000 0.207 15 L C 2.228 179.100 176.870 0.003 0.000 1.086 15 L CA 1.384 56.225 54.840 0.002 0.000 0.760 15 L CB -0.274 41.787 42.059 0.003 0.000 0.910 15 L HN 0.435 nan 8.230 nan 0.000 0.437 16 I N -0.585 119.987 120.570 0.003 0.000 2.202 16 I HA -0.258 3.912 4.170 0.000 0.000 0.242 16 I C 2.452 178.570 176.117 0.002 0.000 1.091 16 I CA 1.355 62.657 61.300 0.003 0.000 1.368 16 I CB -0.298 37.704 38.000 0.003 0.000 1.058 16 I HN 0.319 nan 8.210 nan 0.000 0.410 17 E N 1.694 121.895 120.200 0.002 0.000 2.085 17 E HA -0.234 4.116 4.350 0.000 0.000 0.194 17 E C 2.087 178.687 176.600 0.001 0.000 0.994 17 E CA 1.873 58.274 56.400 0.001 0.000 0.801 17 E CB -0.194 29.506 29.700 0.001 0.000 0.743 17 E HN 0.413 nan 8.360 nan 0.000 0.453 18 A N -0.069 122.752 122.820 0.001 0.000 1.902 18 A HA -0.175 4.145 4.320 0.000 0.000 0.217 18 A C 2.464 180.048 177.584 0.000 0.000 1.181 18 A CA 1.990 54.027 52.037 0.001 0.000 0.623 18 A CB -0.790 18.210 19.000 0.001 0.000 0.818 18 A HN 0.318 nan 8.150 nan 0.000 0.443 19 S N -0.402 115.299 115.700 0.001 0.000 2.368 19 S HA -0.155 4.315 4.470 0.000 0.000 0.224 19 S C 1.771 176.372 174.600 0.000 0.000 1.029 19 S CA 1.421 59.621 58.200 0.001 0.000 0.988 19 S CB -0.451 62.751 63.200 0.002 0.000 0.838 19 S HN 0.738 nan 8.310 nan 0.000 0.462 20 D N 1.636 122.037 120.400 0.001 0.000 2.106 20 D HA -0.118 4.523 4.640 0.000 0.000 0.191 20 D C 1.979 178.279 176.300 -0.000 0.000 0.997 20 D CA 1.496 55.496 54.000 0.000 0.000 0.834 20 D CB -0.316 40.484 40.800 0.001 0.000 0.956 20 D HN 0.321 nan 8.370 nan 0.000 0.448 21 A N -0.146 122.674 122.820 -0.001 0.000 1.933 21 A HA -0.160 4.161 4.320 0.000 0.000 0.218 21 A C 2.349 179.932 177.584 -0.002 0.000 1.175 21 A CA 1.488 53.525 52.037 -0.001 0.000 0.628 21 A CB -0.565 18.435 19.000 -0.001 0.000 0.814 21 A HN 0.315 nan 8.150 nan 0.000 0.444 22 M N -0.203 119.395 119.600 -0.002 0.000 2.067 22 M HA -0.152 4.328 4.480 0.000 0.000 0.260 22 M C 2.241 178.539 176.300 -0.003 0.000 1.069 22 M CA 2.132 57.430 55.300 -0.003 0.000 1.117 22 M CB -0.640 31.959 32.600 -0.003 0.000 1.334 22 M HN 0.454 nan 8.290 nan 0.000 0.407 23 V N -2.222 117.691 119.914 -0.002 0.000 2.667 23 V HA -0.147 3.973 4.120 0.000 0.000 0.252 23 V C 1.850 177.942 176.094 -0.002 0.000 1.065 23 V CA 1.471 63.770 62.300 -0.002 0.000 1.083 23 V CB -0.982 30.840 31.823 -0.001 0.000 0.692 23 V HN 0.398 nan 8.190 nan 0.000 0.468 24 K N 0.943 121.342 120.400 -0.002 0.000 2.228 24 K HA 0.221 4.541 4.320 0.000 0.000 0.202 24 K C 2.306 178.904 176.600 -0.003 0.000 1.051 24 K CA 1.207 57.493 56.287 -0.002 0.000 0.960 24 K CB -0.254 32.245 32.500 -0.002 0.000 0.743 24 K HN 0.569 nan 8.250 nan 0.000 0.458 25 A N 0.960 123.778 122.820 -0.003 0.000 1.975 25 A HA 0.262 4.583 4.320 0.000 0.000 0.215 25 A C 0.882 178.463 177.584 -0.005 0.000 1.170 25 A CA 1.067 53.101 52.037 -0.004 0.000 0.656 25 A CB 0.113 19.110 19.000 -0.005 0.000 0.821 25 A HN 0.268 nan 8.150 nan 0.000 0.449 26 A N -1.581 121.235 122.820 -0.005 0.000 2.581 26 A HA 0.660 4.980 4.320 0.000 0.000 0.290 26 A C -1.156 176.425 177.584 -0.005 0.000 1.119 26 A CA -0.814 51.219 52.037 -0.006 0.000 0.670 26 A CB 0.592 19.587 19.000 -0.008 0.000 1.280 26 A HN 0.000 nan 8.150 nan 0.000 0.425 27 R N 1.024 121.520 120.500 -0.006 0.000 2.891 27 R HA 0.383 4.723 4.340 0.000 0.000 0.248 27 R C -0.283 176.014 176.300 -0.005 0.000 1.439 27 R CA 0.054 56.151 56.100 -0.005 0.000 1.288 27 R CB -0.874 29.423 30.300 -0.004 0.000 1.212 27 R HN 0.854 nan 8.270 nan 0.000 0.605 28 V N -1.190 118.721 119.914 -0.005 0.000 2.864 28 V HA 0.577 4.697 4.120 0.000 0.000 0.314 28 V C 0.027 176.120 176.094 -0.002 0.000 1.073 28 V CA -1.328 60.969 62.300 -0.004 0.000 0.956 28 V CB 2.864 34.683 31.823 -0.006 0.000 1.023 28 V HN 0.076 nan 8.190 nan 0.000 0.435 29 K N 2.911 123.311 120.400 -0.001 0.000 2.253 29 K HA 0.459 4.780 4.320 0.000 0.000 0.277 29 K C -0.923 175.678 176.600 0.003 0.000 1.053 29 K CA -0.911 55.377 56.287 0.002 0.000 0.892 29 K CB 1.054 33.556 32.500 0.003 0.000 1.102 29 K HN 0.820 nan 8.250 nan 0.000 0.469 30 L N 6.439 127.664 121.223 0.004 0.000 2.485 30 L HA 0.048 4.388 4.340 0.000 0.000 0.279 30 L C 0.768 177.643 176.870 0.008 0.000 1.124 30 L CA 0.408 55.251 54.840 0.005 0.000 0.888 30 L CB 0.361 42.422 42.059 0.004 0.000 1.217 30 L HN 0.450 nan 8.230 nan 0.000 0.464 31 V N 2.181 122.101 119.914 0.011 0.000 3.427 31 V HA 0.822 4.942 4.120 0.000 0.000 0.305 31 V C 0.598 176.704 176.094 0.020 0.000 1.412 31 V CA 0.397 62.706 62.300 0.015 0.000 1.086 31 V CB -0.452 31.381 31.823 0.018 0.000 0.964 31 V HN 0.906 nan 8.190 nan 0.000 0.439 32 G N -0.815 107.996 108.800 0.018 0.000 2.347 32 G HA2 0.449 4.409 3.960 0.000 0.000 0.303 32 G HA3 0.449 4.409 3.960 0.000 0.000 0.303 32 G C -1.737 173.175 174.900 0.020 0.000 1.481 32 G CA -0.016 45.097 45.100 0.022 0.000 0.914 32 G HN 0.496 nan 8.290 nan 0.000 0.638 33 V N 1.142 121.069 119.914 0.021 0.000 2.735 33 V HA 0.810 4.930 4.120 0.000 0.000 0.310 33 V C -0.480 175.629 176.094 0.025 0.000 1.061 33 V CA -0.958 61.353 62.300 0.019 0.000 0.913 33 V CB 2.097 33.928 31.823 0.014 0.000 1.005 33 V HN 0.720 nan 8.190 nan 0.000 0.428 34 K N 3.909 124.324 120.400 0.026 0.000 2.471 34 K HA 0.457 4.777 4.320 0.000 0.000 0.252 34 K C -0.894 175.722 176.600 0.026 0.000 0.938 34 K CA -0.487 55.820 56.287 0.033 0.000 0.796 34 K CB 2.343 34.872 32.500 0.050 0.000 1.161 34 K HN 0.940 nan 8.250 nan 0.000 0.425 35 Q N 3.528 123.342 119.800 0.025 0.000 2.235 35 Q HA 0.532 4.872 4.340 0.000 0.000 0.256 35 Q C 0.406 176.420 176.000 0.024 0.000 0.951 35 Q CA -0.588 55.227 55.803 0.020 0.000 0.890 35 Q CB 1.284 30.031 28.738 0.015 0.000 1.279 35 Q HN 0.686 nan 8.270 nan 0.000 0.444 36 I N -2.088 118.494 120.570 0.021 0.000 4.026 36 I HA 0.560 4.730 4.170 0.000 0.000 0.324 36 I C 0.286 176.413 176.117 0.017 0.000 1.474 36 I CA -0.116 61.198 61.300 0.023 0.000 1.107 36 I CB 0.604 38.621 38.000 0.029 0.000 1.345 36 I HN 0.909 nan 8.210 nan 0.000 0.531 37 G N 0.918 109.726 108.800 0.013 0.000 2.730 37 G HA2 0.222 4.183 3.960 0.000 0.000 0.686 37 G HA3 0.222 4.183 3.960 0.000 0.000 0.686 37 G C 0.611 175.516 174.900 0.008 0.000 1.343 37 G CA -0.283 44.823 45.100 0.010 0.000 0.826 37 G HN 1.545 nan 8.290 nan 0.000 0.582 38 G N -1.135 107.669 108.800 0.006 0.000 2.168 38 G HA2 0.343 4.303 3.960 0.000 0.000 0.263 38 G HA3 0.343 4.303 3.960 0.000 0.000 0.263 38 G C 1.875 176.777 174.900 0.004 0.000 0.977 38 G CA 1.096 46.198 45.100 0.005 0.000 0.659 38 G HN 3.177 nan 8.290 nan 0.000 0.533 39 G N -1.492 107.311 108.800 0.005 0.000 2.176 39 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 39 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 39 G C 0.403 175.306 174.900 0.004 0.000 0.979 39 G CA 0.498 45.601 45.100 0.004 0.000 0.641 39 G HN 1.360 nan 8.290 nan 0.000 0.530 40 L N 1.167 122.393 121.223 0.005 0.000 2.331 40 L HA 0.562 4.902 4.340 0.000 0.000 0.278 40 L C 1.006 177.879 176.870 0.006 0.000 1.106 40 L CA -0.399 54.443 54.840 0.004 0.000 0.824 40 L CB 0.902 42.963 42.059 0.003 0.000 1.142 40 L HN 0.508 nan 8.230 nan 0.000 0.443 41 C N 0.066 119.368 119.300 0.005 0.000 2.888 41 C HA 0.830 5.290 4.460 0.000 0.000 0.308 41 C C -0.198 174.794 174.990 0.004 0.000 1.213 41 C CA -0.716 58.306 59.018 0.007 0.000 1.461 41 C CB 1.350 29.094 27.740 0.007 0.000 1.934 41 C HN 0.740 nan 8.230 nan 0.000 0.474 42 T N 1.582 116.139 114.554 0.005 0.000 2.886 42 T HA 0.813 5.163 4.350 0.000 0.000 0.292 42 T C -0.257 174.445 174.700 0.004 0.000 1.012 42 T CA -0.068 62.032 62.100 0.000 0.000 0.982 42 T CB 1.713 70.576 68.868 -0.008 0.000 1.018 42 T HN 1.330 nan 8.240 nan 0.000 0.451 43 A N 3.225 126.046 122.820 0.002 0.000 2.350 43 A HA 0.911 5.231 4.320 0.000 0.000 0.324 43 A C -0.795 176.789 177.584 0.001 0.000 1.118 43 A CA -0.748 51.292 52.037 0.004 0.000 0.783 43 A CB 0.961 19.963 19.000 0.004 0.000 1.236 43 A HN 0.796 nan 8.150 nan 0.000 0.457 44 M N 1.856 121.458 119.600 0.004 0.000 2.395 44 M HA 0.566 5.046 4.480 0.000 0.000 0.307 44 M C -0.628 175.674 176.300 0.004 0.000 1.091 44 M CA -0.673 54.629 55.300 0.002 0.000 0.919 44 M CB 2.427 35.031 32.600 0.007 0.000 1.662 44 M HN 0.746 nan 8.290 nan 0.000 0.440 45 V N 0.058 119.972 119.914 -0.000 0.000 2.962 45 V HA 0.812 4.933 4.120 0.000 0.000 0.313 45 V C -1.158 174.934 176.094 -0.002 0.000 1.099 45 V CA -0.870 61.429 62.300 -0.001 0.000 0.971 45 V CB 2.279 34.100 31.823 -0.004 0.000 1.028 45 V HN 0.807 nan 8.190 nan 0.000 0.430 46 R N 1.882 122.381 120.500 -0.000 0.000 2.599 46 R HA 0.930 5.271 4.340 0.000 0.000 0.295 46 R C 0.054 176.351 176.300 -0.004 0.000 0.963 46 R CA 0.027 56.126 56.100 -0.002 0.000 0.883 46 R CB 1.733 32.035 30.300 0.004 0.000 1.171 46 R HN 1.422 nan 8.270 nan 0.000 0.450 47 G N 0.727 109.523 108.800 -0.008 0.000 2.489 47 G HA2 0.265 4.225 3.960 0.000 0.000 0.305 47 G HA3 0.265 4.225 3.960 0.000 0.000 0.305 47 G C -1.513 173.381 174.900 -0.011 0.000 1.311 47 G CA -0.752 44.343 45.100 -0.009 0.000 0.813 47 G HN 0.516 nan 8.290 nan 0.000 0.480 48 D N -0.828 119.565 120.400 -0.011 0.000 2.371 48 D HA 0.301 4.941 4.640 0.000 0.000 0.242 48 D C 1.705 177.994 176.300 -0.018 0.000 1.218 48 D CA -0.115 53.877 54.000 -0.013 0.000 0.945 48 D CB 0.871 41.664 40.800 -0.011 0.000 1.137 48 D HN 0.253 nan 8.370 nan 0.000 0.464 49 V N 0.915 120.817 119.914 -0.021 0.000 2.287 49 V HA -0.256 3.864 4.120 0.000 0.000 0.248 49 V C 2.573 178.650 176.094 -0.028 0.000 1.053 49 V CA 2.538 64.821 62.300 -0.028 0.000 1.027 49 V CB -1.352 30.454 31.823 -0.028 0.000 0.646 49 V HN 0.789 nan 8.190 nan 0.000 0.447 50 A N 0.066 122.874 122.820 -0.021 0.000 1.908 50 A HA -0.151 4.169 4.320 0.000 0.000 0.218 50 A C 2.408 179.981 177.584 -0.019 0.000 1.181 50 A CA 2.356 54.382 52.037 -0.019 0.000 0.627 50 A CB -0.769 18.223 19.000 -0.014 0.000 0.818 50 A HN 0.608 nan 8.150 nan 0.000 0.445 51 A N -1.262 121.548 122.820 -0.017 0.000 1.897 51 A HA -0.101 4.219 4.320 0.000 0.000 0.215 51 A C 2.285 179.858 177.584 -0.018 0.000 1.181 51 A CA 1.522 53.550 52.037 -0.015 0.000 0.620 51 A CB -1.166 17.827 19.000 -0.012 0.000 0.821 51 A HN 0.594 nan 8.150 nan 0.000 0.443 52 C N -0.565 118.721 119.300 -0.024 0.000 2.440 52 C HA -0.038 4.422 4.460 0.000 0.000 0.278 52 C C 2.689 177.658 174.990 -0.035 0.000 1.295 52 C CA 1.241 60.241 59.018 -0.030 0.000 1.738 52 C CB -0.790 26.927 27.740 -0.038 0.000 1.987 52 C HN 0.635 nan 8.230 nan 0.000 0.492 53 K N 1.284 121.662 120.400 -0.037 0.000 2.025 53 K HA -0.103 4.217 4.320 0.000 0.000 0.207 53 K C 2.214 178.799 176.600 -0.025 0.000 1.049 53 K CA 1.632 57.897 56.287 -0.037 0.000 0.933 53 K CB -0.373 32.105 32.500 -0.036 0.000 0.714 53 K HN 0.396 nan 8.250 nan 0.000 0.438 54 A N 1.300 124.108 122.820 -0.020 0.000 1.883 54 A HA -0.160 4.160 4.320 0.000 0.000 0.217 54 A C 2.361 179.937 177.584 -0.013 0.000 1.186 54 A CA 2.207 54.235 52.037 -0.014 0.000 0.624 54 A CB -0.809 18.184 19.000 -0.012 0.000 0.822 54 A HN 0.481 nan 8.150 nan 0.000 0.444 55 A N -0.341 122.471 122.820 -0.014 0.000 1.865 55 A HA -0.146 4.174 4.320 0.000 0.000 0.217 55 A C 2.489 180.067 177.584 -0.011 0.000 1.191 55 A CA 2.873 54.904 52.037 -0.011 0.000 0.623 55 A CB -1.502 17.491 19.000 -0.012 0.000 0.826 55 A HN 0.810 nan 8.150 nan 0.000 0.444 56 T N -2.406 112.139 114.554 -0.015 0.000 2.857 56 T HA -0.119 4.231 4.350 0.000 0.000 0.266 56 T C 1.378 176.074 174.700 -0.008 0.000 1.048 56 T CA 1.411 63.504 62.100 -0.012 0.000 1.139 56 T CB -0.478 68.379 68.868 -0.019 0.000 0.874 56 T HN 0.357 nan 8.240 nan 0.000 0.455 57 D N 2.204 122.598 120.400 -0.010 0.000 2.104 57 D HA -0.006 4.634 4.640 0.000 0.000 0.194 57 D C 2.511 178.809 176.300 -0.004 0.000 0.994 57 D CA 1.596 55.592 54.000 -0.006 0.000 0.830 57 D CB -0.721 40.074 40.800 -0.008 0.000 0.959 57 D HN 0.561 nan 8.370 nan 0.000 0.452 58 A N 0.832 123.649 122.820 -0.005 0.000 1.877 58 A HA -0.042 4.278 4.320 0.000 0.000 0.216 58 A C 2.415 179.997 177.584 -0.002 0.000 1.186 58 A CA 2.243 54.278 52.037 -0.004 0.000 0.620 58 A CB -1.165 17.832 19.000 -0.004 0.000 0.822 58 A HN 0.311 nan 8.150 nan 0.000 0.443 59 G N -0.634 108.164 108.800 -0.003 0.000 2.418 59 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 59 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 59 G C 1.736 176.636 174.900 -0.000 0.000 1.158 59 G CA 1.523 46.623 45.100 -0.001 0.000 0.771 59 G HN 0.797 nan 8.290 nan 0.000 0.545 60 A N 1.299 124.119 122.820 0.000 0.000 1.877 60 A HA 0.257 4.577 4.320 0.000 0.000 0.216 60 A C 2.856 180.441 177.584 0.001 0.000 1.186 60 A CA 2.354 54.393 52.037 0.002 0.000 0.620 60 A CB -0.948 18.055 19.000 0.004 0.000 0.822 60 A HN 0.820 nan 8.150 nan 0.000 0.443 61 A N -0.152 122.668 122.820 0.001 0.000 1.908 61 A HA 0.093 4.413 4.320 0.000 0.000 0.218 61 A C 2.517 180.102 177.584 0.000 0.000 1.181 61 A CA 2.405 54.442 52.037 0.000 0.000 0.627 61 A CB -1.062 17.938 19.000 -0.000 0.000 0.818 61 A HN 1.092 nan 8.150 nan 0.000 0.445 62 A N -0.301 122.519 122.820 -0.000 0.000 1.873 62 A HA 0.201 4.521 4.320 0.000 0.000 0.215 62 A C 2.528 180.112 177.584 0.000 0.000 1.186 62 A CA 2.051 54.088 52.037 0.000 0.000 0.616 62 A CB -1.069 17.930 19.000 -0.000 0.000 0.823 62 A HN 1.096 nan 8.150 nan 0.000 0.442 63 A N -0.775 122.045 122.820 0.001 0.000 1.908 63 A HA -0.235 4.085 4.320 0.000 0.000 0.218 63 A C 2.125 179.710 177.584 0.001 0.000 1.181 63 A CA 1.686 53.724 52.037 0.001 0.000 0.627 63 A CB -0.613 18.388 19.000 0.001 0.000 0.818 63 A HN 0.644 nan 8.150 nan 0.000 0.445 64 Q N -0.887 118.913 119.800 0.001 0.000 2.135 64 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 64 Q C 2.341 178.341 176.000 0.001 0.000 0.981 64 Q CA 1.529 57.332 55.803 0.001 0.000 0.856 64 Q CB -0.178 28.560 28.738 0.001 0.000 0.902 64 Q HN 0.632 nan 8.270 nan 0.000 0.425 65 R N 0.283 120.783 120.500 0.000 0.000 2.120 65 R HA -0.126 4.214 4.340 0.000 0.000 0.234 65 R C 2.133 178.433 176.300 0.000 0.000 1.123 65 R CA 1.509 57.609 56.100 0.000 0.000 0.975 65 R CB -0.100 30.200 30.300 0.000 0.000 0.866 65 R HN 0.414 nan 8.270 nan 0.000 0.446 66 I N -5.037 115.534 120.570 0.001 0.000 4.154 66 I HA 0.434 4.604 4.170 0.000 0.000 0.334 66 I C 0.580 176.697 176.117 0.001 0.000 1.371 66 I CA -0.174 61.127 61.300 0.001 0.000 1.110 66 I CB 1.313 39.313 38.000 0.001 0.000 1.085 66 I HN 0.026 nan 8.210 nan 0.000 0.398 67 G N 1.043 109.843 108.800 0.001 0.000 2.494 67 G HA2 0.245 4.205 3.960 0.000 0.000 0.308 67 G HA3 0.245 4.205 3.960 0.000 0.000 0.308 67 G C -1.770 173.130 174.900 0.001 0.000 1.263 67 G CA -0.568 44.533 45.100 0.001 0.000 0.840 67 G HN 0.136 nan 8.290 nan 0.000 0.479 68 E N 0.224 120.424 120.200 0.000 0.000 2.014 68 E HA 0.425 4.775 4.350 0.000 0.000 0.275 68 E C -0.822 175.778 176.600 -0.000 0.000 0.997 68 E CA -0.627 55.773 56.400 -0.000 0.000 0.804 68 E CB 0.891 30.591 29.700 -0.000 0.000 1.090 68 E HN 0.374 nan 8.360 nan 0.000 0.401 69 L N 5.539 126.762 121.223 0.000 0.000 2.319 69 L HA 0.113 4.453 4.340 0.000 0.000 0.280 69 L C 0.094 176.964 176.870 -0.001 0.000 1.099 69 L CA 0.308 55.148 54.840 0.000 0.000 0.828 69 L CB 1.428 43.488 42.059 0.001 0.000 1.150 69 L HN 0.520 nan 8.230 nan 0.000 0.442 70 V N 2.628 122.541 119.914 -0.002 0.000 2.581 70 V HA 0.290 4.410 4.120 0.000 0.000 0.240 70 V C 0.665 176.754 176.094 -0.008 0.000 1.054 70 V CA 0.807 63.103 62.300 -0.006 0.000 1.076 70 V CB 0.240 32.058 31.823 -0.007 0.000 0.748 70 V HN 0.832 nan 8.190 nan 0.000 0.474 71 S N -1.269 114.428 115.700 -0.005 0.000 2.556 71 S HA 0.718 5.188 4.470 0.000 0.000 0.271 71 S C -1.414 173.194 174.600 0.013 0.000 1.135 71 S CA -0.357 57.841 58.200 -0.003 0.000 0.858 71 S CB 2.750 65.939 63.200 -0.019 0.000 1.114 71 S HN 0.107 nan 8.310 nan 0.000 0.468 72 V N 2.436 122.371 119.914 0.035 0.000 2.777 72 V HA 0.791 4.911 4.120 0.000 0.000 0.306 72 V C -2.037 174.132 176.094 0.124 0.000 1.112 72 V CA -0.125 62.206 62.300 0.052 0.000 0.917 72 V CB 1.993 33.834 31.823 0.030 0.000 1.018 72 V HN 1.069 nan 8.190 nan 0.000 0.426 73 H N 3.010 122.064 119.070 -0.027 0.000 3.079 73 H HA 0.758 5.314 4.556 0.000 0.000 0.356 73 H C -1.838 173.474 175.328 -0.027 0.000 1.221 73 H CA -0.198 55.833 56.048 -0.028 0.000 1.185 73 H CB 2.284 32.024 29.762 -0.037 0.000 1.882 73 H HN 0.581 nan 8.280 nan 0.000 0.543 74 V N 5.549 125.135 119.914 -0.548 0.000 2.495 74 V HA 0.388 4.508 4.120 0.000 0.000 0.298 74 V C 0.025 175.816 176.094 -0.505 0.000 1.031 74 V CA -0.639 61.435 62.300 -0.378 0.000 0.871 74 V CB 1.607 33.296 31.823 -0.224 0.000 0.988 74 V HN 0.616 nan 8.190 nan 0.000 0.432 75 I N 6.772 127.217 120.570 -0.208 0.000 2.330 75 I HA 0.286 4.456 4.170 0.000 0.000 0.286 75 I C -1.595 174.486 176.117 -0.060 0.000 1.025 75 I CA -1.777 59.468 61.300 -0.092 0.000 1.197 75 I CB 2.015 40.024 38.000 0.016 0.000 1.358 75 I HN 0.444 nan 8.210 nan 0.000 0.467 76 P HA -0.113 nan 4.420 nan 0.000 0.215 76 P C 0.185 177.476 177.300 -0.015 0.000 1.157 76 P CA 1.463 64.541 63.100 -0.037 0.000 0.874 76 P CB 0.190 31.872 31.700 -0.031 0.000 0.790 77 R N -0.804 119.696 120.500 0.000 0.000 2.585 77 R HA 0.271 4.611 4.340 0.000 0.000 0.278 77 R C -2.451 173.868 176.300 0.031 0.000 1.663 77 R CA -1.537 54.568 56.100 0.008 0.000 1.592 77 R CB 0.877 31.180 30.300 0.006 0.000 1.200 77 R HN 0.199 nan 8.270 nan 0.000 0.611 78 P HA -0.067 nan 4.420 nan 0.000 0.268 78 P C -0.488 176.868 177.300 0.093 0.000 1.204 78 P CA 0.056 63.200 63.100 0.074 0.000 0.768 78 P CB 0.702 32.439 31.700 0.062 0.000 0.842 79 H N 1.878 120.974 119.070 0.044 0.000 2.815 79 H HA 0.028 4.584 4.556 0.000 0.000 0.350 79 H C 1.810 177.167 175.328 0.048 0.000 1.080 79 H CA 1.097 57.170 56.048 0.043 0.000 1.433 79 H CB 0.925 30.715 29.762 0.046 0.000 1.432 79 H HN 0.619 nan 8.280 nan 0.000 0.592 80 G N 3.811 112.516 108.800 -0.159 0.000 2.475 80 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 80 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 80 G C 1.192 176.177 174.900 0.141 0.000 1.125 80 G CA 0.892 45.982 45.100 -0.017 0.000 0.755 80 G HN 0.627 nan 8.290 nan 0.000 0.565 81 D N -0.161 120.456 120.400 0.360 0.000 2.221 81 D HA -0.067 4.573 4.640 0.000 0.000 0.204 81 D C 2.306 178.700 176.300 0.157 0.000 0.982 81 D CA 0.334 54.473 54.000 0.231 0.000 0.857 81 D CB -0.096 40.819 40.800 0.191 0.000 0.934 81 D HN 0.201 nan 8.370 nan 0.000 0.475 82 L N 0.823 122.175 121.223 0.216 0.000 2.156 82 L HA -0.068 4.272 4.340 0.000 0.000 0.208 82 L C 2.061 179.074 176.870 0.238 0.000 1.095 82 L CA 1.363 56.376 54.840 0.288 0.000 0.770 82 L CB -0.435 41.806 42.059 0.304 0.000 0.914 82 L HN 0.081 nan 8.230 nan 0.000 0.439 83 E N -0.434 119.855 120.200 0.149 0.000 2.106 83 E HA -0.207 4.143 4.350 0.000 0.000 0.192 83 E C 1.842 178.476 176.600 0.058 0.000 0.984 83 E CA 1.070 57.532 56.400 0.104 0.000 0.806 83 E CB -0.117 29.625 29.700 0.070 0.000 0.750 83 E HN 0.623 nan 8.360 nan 0.000 0.458 84 E N 0.644 120.865 120.200 0.034 0.000 2.118 84 E HA -0.140 4.210 4.350 0.000 0.000 0.195 84 E C 2.033 178.593 176.600 -0.067 0.000 0.992 84 E CA 1.079 57.474 56.400 -0.009 0.000 0.804 84 E CB 0.111 29.806 29.700 -0.007 0.000 0.741 84 E HN 0.068 nan 8.360 nan 0.000 0.458 85 V N -0.300 119.532 119.914 -0.137 0.000 3.048 85 V HA 0.091 4.211 4.120 0.000 0.000 0.241 85 V C 0.243 176.044 176.094 -0.488 0.000 1.129 85 V CA 0.496 62.575 62.300 -0.368 0.000 1.128 85 V CB 0.243 31.738 31.823 -0.547 0.000 0.849 85 V HN 0.017 nan 8.190 nan 0.000 0.475 86 F N 1.056 121.017 119.950 0.018 0.000 2.507 86 F HA 0.509 5.036 4.527 0.000 0.000 0.327 86 F C -2.092 173.718 175.800 0.016 0.000 1.068 86 F CA -2.402 55.608 58.000 0.016 0.000 0.965 86 F CB 1.321 40.333 39.000 0.020 0.000 1.192 86 F HN -0.129 nan 8.300 nan 0.000 0.476 87 P HA 0.150 nan 4.420 nan 0.000 0.220 87 P C 0.320 177.682 177.300 0.103 0.000 1.806 87 P CA 0.334 63.506 63.100 0.120 0.000 0.976 87 P CB -0.492 31.263 31.700 0.092 0.000 1.952 88 I N -2.767 117.869 120.570 0.111 0.000 4.057 88 I HA 0.380 4.550 4.170 0.000 0.000 0.334 88 I C 0.719 176.869 176.117 0.055 0.000 1.308 88 I CA -0.315 61.031 61.300 0.076 0.000 1.125 88 I CB 0.299 38.350 38.000 0.084 0.000 1.034 88 I HN -0.102 nan 8.210 nan 0.000 0.401 89 G N 1.659 110.492 108.800 0.055 0.000 2.528 89 G HA2 0.576 4.536 3.960 0.000 0.000 0.289 89 G HA3 0.576 4.536 3.960 0.000 0.000 0.289 89 G C -0.525 174.392 174.900 0.029 0.000 1.192 89 G CA -0.568 44.555 45.100 0.038 0.000 0.921 89 G HN 0.122 nan 8.290 nan 0.000 0.512 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 0.012 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502