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_F 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 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 E N 1.613 121.810 120.200 -0.005 0.000 2.390 2 E HA 0.619 4.969 4.350 -0.000 0.000 0.261 2 E C 0.330 176.927 176.600 -0.005 0.000 1.076 2 E CA -0.111 56.286 56.400 -0.005 0.000 0.905 2 E CB 1.162 30.861 29.700 -0.003 0.000 0.984 2 E HN 0.750 nan 8.360 nan 0.000 0.427 3 A N 2.053 124.866 122.820 -0.011 0.000 2.429 3 A HA 0.197 4.517 4.320 -0.000 0.000 0.242 3 A C -0.478 177.097 177.584 -0.015 0.000 1.088 3 A CA -0.124 51.903 52.037 -0.017 0.000 0.784 3 A CB 0.233 19.216 19.000 -0.028 0.000 1.038 3 A HN 0.377 nan 8.150 nan 0.000 0.501 4 L N 0.667 121.877 121.223 -0.022 0.000 2.376 4 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 4 L C 0.123 176.971 176.870 -0.036 0.000 0.987 4 L CA 0.190 55.020 54.840 -0.017 0.000 0.828 4 L CB 1.521 43.577 42.059 -0.004 0.000 1.249 4 L HN 0.788 nan 8.230 nan 0.000 0.409 5 G N 5.469 114.252 108.800 -0.029 0.000 2.415 5 G HA2 0.693 4.653 3.960 -0.000 0.000 0.327 5 G HA3 0.693 4.653 3.960 -0.000 0.000 0.327 5 G C -1.118 173.773 174.900 -0.015 0.000 1.182 5 G CA -0.643 44.438 45.100 -0.033 0.000 0.924 5 G HN 0.563 nan 8.290 nan 0.000 0.470 6 M N 2.318 121.915 119.600 -0.005 0.000 2.446 6 M HA 0.502 4.982 4.480 -0.000 0.000 0.294 6 M C -1.185 175.121 176.300 0.010 0.000 1.158 6 M CA -0.741 54.560 55.300 0.002 0.000 0.899 6 M CB 2.899 35.498 32.600 -0.002 0.000 1.687 6 M HN 0.125 nan 8.290 nan 0.000 0.455 7 I N 1.620 122.192 120.570 0.003 0.000 2.545 7 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 7 I C -0.910 175.207 176.117 -0.000 0.000 1.040 7 I CA -0.310 60.992 61.300 0.005 0.000 1.068 7 I CB 2.225 40.227 38.000 0.003 0.000 1.251 7 I HN 0.800 nan 8.210 nan 0.000 0.424 8 E N 4.053 124.253 120.200 -0.001 0.000 2.224 8 E HA 0.546 4.896 4.350 -0.000 0.000 0.265 8 E C -0.994 175.605 176.600 -0.002 0.000 0.878 8 E CA -0.407 55.990 56.400 -0.004 0.000 0.759 8 E CB 1.856 31.549 29.700 -0.011 0.000 1.164 8 E HN 0.740 nan 8.360 nan 0.000 0.414 9 T N 1.133 115.686 114.554 -0.001 0.000 2.926 9 T HA 0.489 4.839 4.350 -0.000 0.000 0.289 9 T C -0.253 174.447 174.700 0.000 0.000 1.054 9 T CA -1.067 61.033 62.100 -0.000 0.000 1.015 9 T CB 1.460 70.328 68.868 0.001 0.000 1.167 9 T HN 0.408 nan 8.240 nan 0.000 0.526 10 R N 0.434 120.934 120.500 0.000 0.000 2.247 10 R HA 0.559 4.899 4.340 -0.000 0.000 0.329 10 R C -0.158 176.143 176.300 0.001 0.000 1.014 10 R CA 0.187 56.287 56.100 0.001 0.000 0.907 10 R CB -0.039 30.261 30.300 0.000 0.000 1.146 10 R HN 1.300 nan 8.270 nan 0.000 0.499 11 G N 3.025 111.827 108.800 0.002 0.000 2.931 11 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.675 11 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.675 11 G C -0.426 174.476 174.900 0.003 0.000 1.339 11 G CA -0.689 44.412 45.100 0.002 0.000 0.866 11 G HN 0.521 nan 8.290 nan 0.000 0.616 12 L N 2.832 124.057 121.223 0.003 0.000 2.179 12 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 12 L C 2.750 179.622 176.870 0.003 0.000 1.096 12 L CA 2.335 57.177 54.840 0.004 0.000 0.779 12 L CB -0.318 41.744 42.059 0.004 0.000 0.922 12 L HN 0.667 nan 8.230 nan 0.000 0.443 13 V N 0.124 120.039 119.914 0.003 0.000 2.295 13 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 13 V C 2.809 178.904 176.094 0.002 0.000 1.049 13 V CA 1.595 63.896 62.300 0.002 0.000 1.024 13 V CB -1.383 30.441 31.823 0.002 0.000 0.648 13 V HN 0.574 nan 8.190 nan 0.000 0.447 14 A N -0.381 122.440 122.820 0.002 0.000 1.948 14 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 14 A C 2.176 179.761 177.584 0.002 0.000 1.177 14 A CA 2.284 54.322 52.037 0.001 0.000 0.636 14 A CB -0.550 18.450 19.000 0.001 0.000 0.815 14 A HN 0.460 nan 8.150 nan 0.000 0.449 15 L N -0.448 120.776 121.223 0.002 0.000 2.109 15 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 15 L C 2.229 179.100 176.870 0.002 0.000 1.086 15 L CA 1.372 56.213 54.840 0.002 0.000 0.760 15 L CB -0.283 41.778 42.059 0.003 0.000 0.910 15 L HN 0.432 nan 8.230 nan 0.000 0.437 16 I N -0.617 119.955 120.570 0.003 0.000 2.202 16 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 16 I C 2.446 178.564 176.117 0.002 0.000 1.091 16 I CA 1.335 62.637 61.300 0.003 0.000 1.368 16 I CB -0.290 37.712 38.000 0.003 0.000 1.058 16 I HN 0.312 nan 8.210 nan 0.000 0.410 17 E N 1.699 121.900 120.200 0.001 0.000 2.085 17 E HA -0.236 4.114 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 1.874 58.275 56.400 0.001 0.000 0.801 17 E CB -0.191 29.509 29.700 0.001 0.000 0.743 17 E HN 0.415 nan 8.360 nan 0.000 0.453 18 A N -0.073 122.748 122.820 0.001 0.000 1.902 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 18 A C 2.461 180.045 177.584 0.000 0.000 1.181 18 A CA 1.974 54.011 52.037 0.000 0.000 0.623 18 A CB -0.774 18.227 19.000 0.001 0.000 0.818 18 A HN 0.318 nan 8.150 nan 0.000 0.443 19 S N -0.399 115.302 115.700 0.001 0.000 2.368 19 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 19 S C 1.759 176.359 174.600 0.000 0.000 1.029 19 S CA 1.396 59.597 58.200 0.001 0.000 0.988 19 S CB -0.433 62.768 63.200 0.002 0.000 0.838 19 S HN 0.735 nan 8.310 nan 0.000 0.462 20 D N 1.671 122.071 120.400 0.001 0.000 2.092 20 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 20 D C 1.992 178.292 176.300 -0.001 0.000 0.994 20 D CA 1.452 55.452 54.000 0.000 0.000 0.828 20 D CB -0.314 40.486 40.800 0.000 0.000 0.963 20 D HN 0.316 nan 8.370 nan 0.000 0.450 21 A N -0.097 122.722 122.820 -0.001 0.000 1.933 21 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 21 A C 2.346 179.929 177.584 -0.002 0.000 1.175 21 A CA 1.523 53.559 52.037 -0.002 0.000 0.628 21 A CB -0.575 18.424 19.000 -0.001 0.000 0.814 21 A HN 0.312 nan 8.150 nan 0.000 0.444 22 M N -0.218 119.381 119.600 -0.002 0.000 2.067 22 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 22 M C 2.227 178.525 176.300 -0.004 0.000 1.069 22 M CA 2.146 57.444 55.300 -0.004 0.000 1.117 22 M CB -0.641 31.957 32.600 -0.004 0.000 1.334 22 M HN 0.452 nan 8.290 nan 0.000 0.407 23 V N -2.286 117.627 119.914 -0.002 0.000 2.809 23 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 23 V C 1.829 177.922 176.094 -0.002 0.000 1.080 23 V CA 1.418 63.717 62.300 -0.002 0.000 1.102 23 V CB -0.985 30.837 31.823 -0.001 0.000 0.705 23 V HN 0.398 nan 8.190 nan 0.000 0.475 24 K N 1.023 121.422 120.400 -0.002 0.000 2.167 24 K HA 0.212 4.532 4.320 -0.000 0.000 0.203 24 K C 2.303 178.901 176.600 -0.003 0.000 1.052 24 K CA 1.246 57.531 56.287 -0.002 0.000 0.956 24 K CB -0.262 32.237 32.500 -0.002 0.000 0.735 24 K HN 0.566 nan 8.250 nan 0.000 0.451 25 A N 0.897 123.715 122.820 -0.004 0.000 1.975 25 A HA 0.278 4.598 4.320 -0.000 0.000 0.215 25 A C 0.838 178.419 177.584 -0.005 0.000 1.170 25 A CA 1.000 53.034 52.037 -0.004 0.000 0.656 25 A CB 0.135 19.132 19.000 -0.005 0.000 0.821 25 A HN 0.265 nan 8.150 nan 0.000 0.449 26 A N -1.767 121.050 122.820 -0.006 0.000 2.599 26 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 26 A C -1.033 176.548 177.584 -0.006 0.000 1.101 26 A CA -0.802 51.231 52.037 -0.006 0.000 0.674 26 A CB 0.565 19.560 19.000 -0.008 0.000 1.277 26 A HN -0.016 nan 8.150 nan 0.000 0.419 27 R N 0.547 121.043 120.500 -0.006 0.000 2.891 27 R HA 0.444 4.784 4.340 -0.000 0.000 0.248 27 R C -0.410 175.887 176.300 -0.005 0.000 1.439 27 R CA 0.166 56.263 56.100 -0.005 0.000 1.288 27 R CB -0.552 29.746 30.300 -0.004 0.000 1.212 27 R HN 0.988 nan 8.270 nan 0.000 0.605 28 V N -0.727 119.184 119.914 -0.005 0.000 2.914 28 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 28 V C -0.370 175.723 176.094 -0.002 0.000 1.084 28 V CA -1.269 61.029 62.300 -0.005 0.000 0.963 28 V CB 2.522 34.341 31.823 -0.006 0.000 1.025 28 V HN 0.120 nan 8.190 nan 0.000 0.432 29 K N 2.833 123.233 120.400 -0.001 0.000 2.263 29 K HA 0.481 4.801 4.320 -0.000 0.000 0.272 29 K C -0.969 175.632 176.600 0.003 0.000 1.033 29 K CA -0.953 55.334 56.287 0.002 0.000 0.884 29 K CB 1.081 33.583 32.500 0.003 0.000 1.107 29 K HN 0.830 nan 8.250 nan 0.000 0.460 30 L N 6.397 127.622 121.223 0.003 0.000 2.485 30 L HA 0.046 4.386 4.340 -0.000 0.000 0.279 30 L C 0.772 177.647 176.870 0.008 0.000 1.124 30 L CA 0.436 55.279 54.840 0.005 0.000 0.888 30 L CB 0.335 42.396 42.059 0.004 0.000 1.217 30 L HN 0.452 nan 8.230 nan 0.000 0.464 31 V N 2.184 122.104 119.914 0.011 0.000 3.427 31 V HA 0.822 4.942 4.120 -0.000 0.000 0.305 31 V C 0.605 176.711 176.094 0.020 0.000 1.412 31 V CA 0.403 62.712 62.300 0.015 0.000 1.086 31 V CB -0.430 31.404 31.823 0.018 0.000 0.964 31 V HN 0.903 nan 8.190 nan 0.000 0.439 32 G N -0.828 107.983 108.800 0.018 0.000 2.347 32 G HA2 0.457 4.417 3.960 -0.000 0.000 0.303 32 G HA3 0.457 4.417 3.960 -0.000 0.000 0.303 32 G C -1.759 173.153 174.900 0.019 0.000 1.481 32 G CA -0.001 45.112 45.100 0.022 0.000 0.914 32 G HN 0.490 nan 8.290 nan 0.000 0.638 33 V N 1.011 120.937 119.914 0.021 0.000 2.789 33 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 33 V C -0.536 175.573 176.094 0.025 0.000 1.073 33 V CA -0.969 61.342 62.300 0.019 0.000 0.921 33 V CB 2.142 33.973 31.823 0.014 0.000 1.009 33 V HN 0.730 nan 8.190 nan 0.000 0.426 34 K N 3.809 124.224 120.400 0.025 0.000 2.507 34 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 34 K C -0.940 175.675 176.600 0.025 0.000 0.943 34 K CA -0.478 55.829 56.287 0.033 0.000 0.794 34 K CB 2.343 34.872 32.500 0.048 0.000 1.188 34 K HN 0.944 nan 8.250 nan 0.000 0.428 35 Q N 3.537 123.351 119.800 0.024 0.000 2.235 35 Q HA 0.545 4.885 4.340 -0.000 0.000 0.256 35 Q C 0.417 176.431 176.000 0.024 0.000 0.951 35 Q CA -0.604 55.211 55.803 0.020 0.000 0.890 35 Q CB 1.316 30.063 28.738 0.015 0.000 1.279 35 Q HN 0.681 nan 8.270 nan 0.000 0.444 36 I N -2.212 118.370 120.570 0.021 0.000 4.026 36 I HA 0.563 4.733 4.170 -0.000 0.000 0.324 36 I C 0.278 176.405 176.117 0.017 0.000 1.474 36 I CA -0.120 61.194 61.300 0.023 0.000 1.107 36 I CB 0.609 38.626 38.000 0.029 0.000 1.345 36 I HN 0.912 nan 8.210 nan 0.000 0.531 37 G N 0.903 109.711 108.800 0.013 0.000 2.746 37 G HA2 0.221 4.181 3.960 -0.000 0.000 0.685 37 G HA3 0.221 4.181 3.960 -0.000 0.000 0.685 37 G C 0.615 175.520 174.900 0.008 0.000 1.350 37 G CA -0.280 44.826 45.100 0.010 0.000 0.837 37 G HN 1.534 nan 8.290 nan 0.000 0.564 38 G N -1.117 107.686 108.800 0.006 0.000 2.168 38 G HA2 0.331 4.291 3.960 -0.000 0.000 0.263 38 G HA3 0.331 4.291 3.960 -0.000 0.000 0.263 38 G C 1.908 176.811 174.900 0.004 0.000 0.977 38 G CA 1.133 46.236 45.100 0.005 0.000 0.659 38 G HN 3.171 nan 8.290 nan 0.000 0.533 39 G N -1.514 107.289 108.800 0.005 0.000 2.176 39 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 39 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 39 G C 0.410 175.313 174.900 0.004 0.000 0.979 39 G CA 0.490 45.593 45.100 0.004 0.000 0.641 39 G HN 1.358 nan 8.290 nan 0.000 0.530 40 L N 0.370 121.596 121.223 0.005 0.000 2.331 40 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 40 L C 0.464 177.338 176.870 0.006 0.000 1.106 40 L CA -0.599 54.243 54.840 0.004 0.000 0.824 40 L CB 1.295 43.356 42.059 0.003 0.000 1.142 40 L HN 0.229 nan 8.230 nan 0.000 0.443 41 C N 1.911 121.214 119.300 0.005 0.000 2.609 41 C HA 0.653 5.113 4.460 -0.000 0.000 0.313 41 C C 0.052 175.044 174.990 0.004 0.000 1.175 41 C CA -0.276 58.746 59.018 0.006 0.000 1.434 41 C CB 2.235 29.979 27.740 0.006 0.000 2.005 41 C HN 0.799 nan 8.230 nan 0.000 0.471 42 T N 2.593 117.149 114.554 0.005 0.000 2.861 42 T HA 0.772 5.122 4.350 -0.000 0.000 0.287 42 T C -0.581 174.121 174.700 0.004 0.000 1.003 42 T CA -0.251 61.849 62.100 -0.000 0.000 0.977 42 T CB 1.671 70.534 68.868 -0.009 0.000 0.996 42 T HN 0.933 nan 8.240 nan 0.000 0.448 43 A N 3.255 126.075 122.820 0.001 0.000 2.350 43 A HA 0.916 5.236 4.320 -0.000 0.000 0.324 43 A C -0.823 176.762 177.584 0.001 0.000 1.118 43 A CA -0.759 51.280 52.037 0.004 0.000 0.783 43 A CB 1.016 20.018 19.000 0.003 0.000 1.236 43 A HN 0.796 nan 8.150 nan 0.000 0.457 44 M N 1.802 121.405 119.600 0.004 0.000 2.395 44 M HA 0.566 5.046 4.480 -0.000 0.000 0.307 44 M C -0.692 175.610 176.300 0.004 0.000 1.091 44 M CA -0.676 54.625 55.300 0.002 0.000 0.919 44 M CB 2.479 35.083 32.600 0.007 0.000 1.662 44 M HN 0.754 nan 8.290 nan 0.000 0.440 45 V N 0.013 119.927 119.914 -0.000 0.000 2.876 45 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 45 V C -1.140 174.952 176.094 -0.002 0.000 1.085 45 V CA -0.871 61.429 62.300 -0.001 0.000 0.945 45 V CB 2.242 34.063 31.823 -0.004 0.000 1.017 45 V HN 0.806 nan 8.190 nan 0.000 0.428 46 R N 1.909 122.408 120.500 -0.001 0.000 2.670 46 R HA 0.941 5.281 4.340 -0.000 0.000 0.289 46 R C 0.087 176.384 176.300 -0.005 0.000 0.965 46 R CA 0.016 56.115 56.100 -0.002 0.000 0.899 46 R CB 1.746 32.048 30.300 0.004 0.000 1.173 46 R HN 1.431 nan 8.270 nan 0.000 0.456 47 G N 0.664 109.459 108.800 -0.008 0.000 2.489 47 G HA2 0.247 4.207 3.960 -0.000 0.000 0.305 47 G HA3 0.247 4.207 3.960 -0.000 0.000 0.305 47 G C -1.531 173.363 174.900 -0.011 0.000 1.311 47 G CA -0.758 44.337 45.100 -0.009 0.000 0.813 47 G HN 0.522 nan 8.290 nan 0.000 0.480 48 D N -0.824 119.569 120.400 -0.011 0.000 2.371 48 D HA 0.292 4.932 4.640 -0.000 0.000 0.242 48 D C 1.703 177.992 176.300 -0.018 0.000 1.218 48 D CA -0.096 53.896 54.000 -0.013 0.000 0.945 48 D CB 0.853 41.646 40.800 -0.011 0.000 1.137 48 D HN 0.260 nan 8.370 nan 0.000 0.464 49 V N 0.922 120.824 119.914 -0.021 0.000 2.332 49 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 49 V C 2.560 178.637 176.094 -0.028 0.000 1.055 49 V CA 2.514 64.797 62.300 -0.028 0.000 1.038 49 V CB -1.325 30.482 31.823 -0.028 0.000 0.651 49 V HN 0.787 nan 8.190 nan 0.000 0.450 50 A N 0.099 122.906 122.820 -0.021 0.000 1.908 50 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 50 A C 2.424 179.997 177.584 -0.019 0.000 1.181 50 A CA 2.361 54.387 52.037 -0.019 0.000 0.627 50 A CB -0.804 18.188 19.000 -0.014 0.000 0.818 50 A HN 0.602 nan 8.150 nan 0.000 0.445 51 A N -1.227 121.582 122.820 -0.017 0.000 1.898 51 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 51 A C 2.297 179.870 177.584 -0.019 0.000 1.181 51 A CA 1.586 53.614 52.037 -0.015 0.000 0.620 51 A CB -1.193 17.800 19.000 -0.012 0.000 0.819 51 A HN 0.601 nan 8.150 nan 0.000 0.442 52 C N -0.637 118.649 119.300 -0.024 0.000 2.440 52 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 52 C C 2.691 177.659 174.990 -0.036 0.000 1.295 52 C CA 1.217 60.217 59.018 -0.031 0.000 1.738 52 C CB -0.797 26.920 27.740 -0.039 0.000 1.987 52 C HN 0.638 nan 8.230 nan 0.000 0.492 53 K N 1.290 121.667 120.400 -0.038 0.000 2.025 53 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 53 K C 2.202 178.787 176.600 -0.026 0.000 1.049 53 K CA 1.680 57.944 56.287 -0.038 0.000 0.933 53 K CB -0.370 32.108 32.500 -0.037 0.000 0.714 53 K HN 0.403 nan 8.250 nan 0.000 0.438 54 A N 1.231 124.039 122.820 -0.020 0.000 1.908 54 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 54 A C 2.350 179.926 177.584 -0.013 0.000 1.181 54 A CA 2.108 54.136 52.037 -0.015 0.000 0.627 54 A CB -0.757 18.235 19.000 -0.012 0.000 0.818 54 A HN 0.477 nan 8.150 nan 0.000 0.445 55 A N -0.251 122.560 122.820 -0.014 0.000 1.865 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 55 A C 2.488 180.065 177.584 -0.011 0.000 1.191 55 A CA 2.861 54.891 52.037 -0.012 0.000 0.623 55 A CB -1.504 17.488 19.000 -0.012 0.000 0.826 55 A HN 0.787 nan 8.150 nan 0.000 0.444 56 T N -2.350 112.195 114.554 -0.015 0.000 2.857 56 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 56 T C 1.390 176.085 174.700 -0.009 0.000 1.048 56 T CA 1.404 63.496 62.100 -0.013 0.000 1.139 56 T CB -0.491 68.365 68.868 -0.020 0.000 0.874 56 T HN 0.358 nan 8.240 nan 0.000 0.455 57 D N 2.227 122.620 120.400 -0.011 0.000 2.104 57 D HA -0.021 4.619 4.640 -0.000 0.000 0.194 57 D C 2.518 178.815 176.300 -0.005 0.000 0.994 57 D CA 1.625 55.621 54.000 -0.007 0.000 0.830 57 D CB -0.738 40.057 40.800 -0.009 0.000 0.959 57 D HN 0.556 nan 8.370 nan 0.000 0.452 58 A N 0.834 123.650 122.820 -0.006 0.000 1.877 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 58 A C 2.417 179.999 177.584 -0.003 0.000 1.186 58 A CA 2.299 54.333 52.037 -0.004 0.000 0.620 58 A CB -1.181 17.817 19.000 -0.005 0.000 0.822 58 A HN 0.313 nan 8.150 nan 0.000 0.443 59 G N -0.611 108.187 108.800 -0.003 0.000 2.418 59 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 59 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 59 G C 1.756 176.656 174.900 -0.000 0.000 1.158 59 G CA 1.591 46.690 45.100 -0.002 0.000 0.771 59 G HN 0.807 nan 8.290 nan 0.000 0.545 60 A N 1.349 124.169 122.820 0.000 0.000 1.858 60 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 60 A C 2.871 180.456 177.584 0.001 0.000 1.190 60 A CA 2.535 54.573 52.037 0.002 0.000 0.617 60 A CB -1.032 17.970 19.000 0.004 0.000 0.827 60 A HN 0.873 nan 8.150 nan 0.000 0.443 61 A N -0.230 122.590 122.820 0.000 0.000 1.908 61 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 61 A C 2.526 180.110 177.584 0.000 0.000 1.181 61 A CA 2.480 54.517 52.037 0.000 0.000 0.627 61 A CB -1.094 17.906 19.000 -0.000 0.000 0.818 61 A HN 1.135 nan 8.150 nan 0.000 0.445 62 A N -0.329 122.491 122.820 -0.000 0.000 1.898 62 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 62 A C 2.527 180.111 177.584 0.000 0.000 1.181 62 A CA 2.089 54.126 52.037 -0.000 0.000 0.620 62 A CB -1.049 17.950 19.000 -0.000 0.000 0.819 62 A HN 1.080 nan 8.150 nan 0.000 0.442 63 A N -0.905 121.915 122.820 0.001 0.000 1.877 63 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 63 A C 2.145 179.729 177.584 0.001 0.000 1.186 63 A CA 1.960 53.998 52.037 0.001 0.000 0.620 63 A CB -0.643 18.358 19.000 0.001 0.000 0.822 63 A HN 0.583 nan 8.150 nan 0.000 0.443 64 Q N -0.639 119.161 119.800 0.001 0.000 2.181 64 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 64 Q C 2.200 178.201 176.000 0.001 0.000 0.980 64 Q CA 1.645 57.449 55.803 0.001 0.000 0.862 64 Q CB -0.111 28.627 28.738 0.001 0.000 0.905 64 Q HN 0.653 nan 8.270 nan 0.000 0.429 65 R N -0.407 120.094 120.500 0.000 0.000 2.148 65 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 65 R C 1.790 178.090 176.300 0.000 0.000 1.088 65 R CA 1.439 57.540 56.100 0.000 0.000 0.985 65 R CB 0.025 30.325 30.300 0.000 0.000 0.880 65 R HN 0.490 nan 8.270 nan 0.000 0.451 66 I N -5.045 115.525 120.570 0.001 0.000 4.240 66 I HA 0.444 4.614 4.170 -0.000 0.000 0.331 66 I C 0.526 176.644 176.117 0.001 0.000 1.381 66 I CA -0.264 61.036 61.300 0.001 0.000 1.136 66 I CB 1.344 39.344 38.000 0.001 0.000 1.137 66 I HN 0.000 nan 8.210 nan 0.000 0.411 67 G N 1.086 109.886 108.800 0.001 0.000 2.494 67 G HA2 0.246 4.206 3.960 -0.000 0.000 0.308 67 G HA3 0.246 4.206 3.960 -0.000 0.000 0.308 67 G C -1.767 173.133 174.900 0.001 0.000 1.263 67 G CA -0.562 44.539 45.100 0.001 0.000 0.840 67 G HN 0.140 nan 8.290 nan 0.000 0.479 68 E N 0.218 120.418 120.200 0.000 0.000 2.014 68 E HA 0.442 4.792 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 -0.626 55.774 56.400 0.000 0.000 0.804 68 E CB 0.896 30.596 29.700 -0.000 0.000 1.090 68 E HN 0.379 nan 8.360 nan 0.000 0.401 69 L N 5.431 126.654 121.223 0.000 0.000 2.319 69 L HA 0.122 4.462 4.340 -0.000 0.000 0.280 69 L C 0.086 176.956 176.870 -0.001 0.000 1.099 69 L CA 0.325 55.166 54.840 0.000 0.000 0.828 69 L CB 1.457 43.517 42.059 0.002 0.000 1.150 69 L HN 0.527 nan 8.230 nan 0.000 0.442 70 V N 2.567 122.480 119.914 -0.002 0.000 2.690 70 V HA 0.300 4.420 4.120 -0.000 0.000 0.240 70 V C 0.609 176.699 176.094 -0.007 0.000 1.078 70 V CA 0.784 63.081 62.300 -0.005 0.000 1.102 70 V CB 0.352 32.171 31.823 -0.007 0.000 0.800 70 V HN 0.831 nan 8.190 nan 0.000 0.479 71 S N -1.232 114.466 115.700 -0.004 0.000 2.556 71 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 71 S C -1.435 173.174 174.600 0.014 0.000 1.135 71 S CA -0.343 57.856 58.200 -0.002 0.000 0.858 71 S CB 2.704 65.894 63.200 -0.017 0.000 1.114 71 S HN 0.109 nan 8.310 nan 0.000 0.468 72 V N 2.703 122.639 119.914 0.036 0.000 2.777 72 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 72 V C -1.967 174.201 176.094 0.124 0.000 1.112 72 V CA -0.123 62.209 62.300 0.052 0.000 0.917 72 V CB 1.929 33.770 31.823 0.029 0.000 1.018 72 V HN 1.066 nan 8.190 nan 0.000 0.426 73 H N 3.071 122.125 119.070 -0.026 0.000 3.079 73 H HA 0.759 5.315 4.556 0.000 0.000 0.356 73 H C -1.829 173.483 175.328 -0.026 0.000 1.221 73 H CA -0.228 55.804 56.048 -0.027 0.000 1.185 73 H CB 2.314 32.054 29.762 -0.036 0.000 1.882 73 H HN 0.572 nan 8.280 nan 0.000 0.543 74 V N 5.537 125.106 119.914 -0.576 0.000 2.495 74 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 74 V C 0.033 175.806 176.094 -0.535 0.000 1.031 74 V CA -0.632 61.427 62.300 -0.401 0.000 0.871 74 V CB 1.541 33.225 31.823 -0.231 0.000 0.988 74 V HN 0.609 nan 8.190 nan 0.000 0.432 75 I N 6.871 127.311 120.570 -0.217 0.000 2.330 75 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 75 I C -1.591 174.490 176.117 -0.060 0.000 1.025 75 I CA -1.783 59.465 61.300 -0.086 0.000 1.197 75 I CB 2.043 40.057 38.000 0.022 0.000 1.358 75 I HN 0.441 nan 8.210 nan 0.000 0.467 76 P HA -0.092 nan 4.420 nan 0.000 0.215 76 P C 0.186 177.478 177.300 -0.015 0.000 1.153 76 P CA 1.372 64.450 63.100 -0.037 0.000 0.853 76 P CB 0.199 31.881 31.700 -0.031 0.000 0.788 77 R N -0.720 119.781 120.500 0.001 0.000 2.547 77 R HA 0.270 4.609 4.340 -0.000 0.000 0.280 77 R C -2.532 173.788 176.300 0.033 0.000 1.630 77 R CA -1.600 54.506 56.100 0.010 0.000 1.470 77 R CB 1.045 31.350 30.300 0.009 0.000 1.178 77 R HN 0.149 nan 8.270 nan 0.000 0.591 78 P HA -0.073 nan 4.420 nan 0.000 0.268 78 P C -0.440 176.918 177.300 0.096 0.000 1.204 78 P CA 0.094 63.238 63.100 0.074 0.000 0.768 78 P CB 0.610 32.348 31.700 0.063 0.000 0.842 79 H N 1.896 120.993 119.070 0.045 0.000 2.815 79 H HA 0.023 4.580 4.556 0.001 0.000 0.350 79 H C 1.817 177.174 175.328 0.048 0.000 1.080 79 H CA 1.095 57.168 56.048 0.043 0.000 1.433 79 H CB 0.853 30.643 29.762 0.046 0.000 1.432 79 H HN 0.611 nan 8.280 nan 0.000 0.592 80 G N 3.821 112.525 108.800 -0.160 0.000 2.475 80 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 80 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 80 G C 1.176 176.159 174.900 0.138 0.000 1.125 80 G CA 0.882 45.969 45.100 -0.022 0.000 0.755 80 G HN 0.625 nan 8.290 nan 0.000 0.565 81 D N -0.215 120.403 120.400 0.363 0.000 2.218 81 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 81 D C 2.282 178.678 176.300 0.160 0.000 0.976 81 D CA 0.284 54.425 54.000 0.235 0.000 0.853 81 D CB -0.071 40.849 40.800 0.200 0.000 0.939 81 D HN 0.194 nan 8.370 nan 0.000 0.481 82 L N 0.815 122.169 121.223 0.218 0.000 2.156 82 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 82 L C 2.036 179.047 176.870 0.235 0.000 1.095 82 L CA 1.338 56.349 54.840 0.285 0.000 0.770 82 L CB -0.432 41.808 42.059 0.303 0.000 0.914 82 L HN 0.074 nan 8.230 nan 0.000 0.439 83 E N -0.441 119.848 120.200 0.147 0.000 2.150 83 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 83 E C 1.820 178.455 176.600 0.058 0.000 0.985 83 E CA 1.014 57.477 56.400 0.104 0.000 0.814 83 E CB -0.082 29.660 29.700 0.070 0.000 0.752 83 E HN 0.622 nan 8.360 nan 0.000 0.466 84 E N 0.668 120.888 120.200 0.035 0.000 2.118 84 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 84 E C 2.044 178.604 176.600 -0.067 0.000 0.992 84 E CA 1.087 57.481 56.400 -0.008 0.000 0.804 84 E CB 0.110 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 -0.241 119.591 119.914 -0.137 0.000 3.085 85 V HA 0.086 4.205 4.120 -0.000 0.000 0.245 85 V C 0.276 176.073 176.094 -0.496 0.000 1.114 85 V CA 0.534 62.609 62.300 -0.374 0.000 1.108 85 V CB 0.201 31.691 31.823 -0.556 0.000 0.798 85 V HN 0.020 nan 8.190 nan 0.000 0.471 86 F N 0.944 120.905 119.950 0.018 0.000 2.556 86 F HA 0.516 5.043 4.527 -0.001 0.000 0.327 86 F C -2.147 173.663 175.800 0.016 0.000 1.059 86 F CA -2.426 55.584 58.000 0.016 0.000 0.953 86 F CB 1.358 40.370 39.000 0.020 0.000 1.227 86 F HN -0.145 nan 8.300 nan 0.000 0.478 87 P HA 0.169 nan 4.420 nan 0.000 0.219 87 P C 0.260 177.622 177.300 0.103 0.000 1.832 87 P CA 0.309 63.481 63.100 0.121 0.000 1.014 87 P CB -0.432 31.324 31.700 0.093 0.000 1.939 88 I N -2.583 118.053 120.570 0.111 0.000 4.057 88 I HA 0.398 4.568 4.170 -0.000 0.000 0.334 88 I C 0.667 176.816 176.117 0.054 0.000 1.308 88 I CA -0.344 61.001 61.300 0.075 0.000 1.125 88 I CB 0.418 38.467 38.000 0.083 0.000 1.034 88 I HN -0.097 nan 8.210 nan 0.000 0.401 89 G N 1.621 110.454 108.800 0.055 0.000 2.528 89 G HA2 0.590 4.550 3.960 -0.000 0.000 0.289 89 G HA3 0.590 4.550 3.960 -0.000 0.000 0.289 89 G C -0.558 174.359 174.900 0.029 0.000 1.192 89 G CA -0.575 44.548 45.100 0.038 0.000 0.921 89 G HN 0.119 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 0.011 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502