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_A 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 -0.012 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 E N 1.630 121.825 120.200 -0.009 0.000 2.404 2 E HA 0.554 4.904 4.350 -0.000 0.000 0.261 2 E C 0.279 176.873 176.600 -0.011 0.000 1.074 2 E CA 0.184 56.579 56.400 -0.009 0.000 0.917 2 E CB 1.023 30.720 29.700 -0.006 0.000 0.965 2 E HN 0.711 nan 8.360 nan 0.000 0.433 3 A N 2.303 125.113 122.820 -0.017 0.000 2.346 3 A HA 0.325 4.645 4.320 -0.000 0.000 0.252 3 A C -0.617 176.953 177.584 -0.024 0.000 1.089 3 A CA -0.312 51.710 52.037 -0.025 0.000 0.797 3 A CB 0.352 19.331 19.000 -0.035 0.000 1.047 3 A HN 0.423 nan 8.150 nan 0.000 0.494 4 L N 0.827 122.030 121.223 -0.033 0.000 2.356 4 L HA 0.754 5.094 4.340 -0.000 0.000 0.277 4 L C 0.142 176.980 176.870 -0.053 0.000 0.996 4 L CA 0.129 54.952 54.840 -0.029 0.000 0.822 4 L CB 1.720 43.770 42.059 -0.015 0.000 1.256 4 L HN 0.752 nan 8.230 nan 0.000 0.413 5 G N 5.269 114.046 108.800 -0.038 0.000 2.416 5 G HA2 0.690 4.650 3.960 -0.000 0.000 0.329 5 G HA3 0.690 4.650 3.960 -0.000 0.000 0.329 5 G C -1.152 173.737 174.900 -0.018 0.000 1.173 5 G CA -0.685 44.391 45.100 -0.040 0.000 0.929 5 G HN 0.576 nan 8.290 nan 0.000 0.475 6 M N 1.887 121.484 119.600 -0.004 0.000 2.386 6 M HA 0.469 4.949 4.480 -0.000 0.000 0.293 6 M C -0.982 175.327 176.300 0.016 0.000 1.120 6 M CA -0.456 54.848 55.300 0.007 0.000 0.909 6 M CB 2.974 35.579 32.600 0.009 0.000 1.661 6 M HN 0.206 nan 8.290 nan 0.000 0.452 7 I N 1.574 122.149 120.570 0.008 0.000 2.433 7 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 7 I C -0.628 175.491 176.117 0.004 0.000 1.001 7 I CA -0.506 60.800 61.300 0.009 0.000 1.119 7 I CB 2.124 40.128 38.000 0.006 0.000 1.289 7 I HN 0.731 nan 8.210 nan 0.000 0.438 8 E N 4.776 124.977 120.200 0.003 0.000 2.171 8 E HA 0.520 4.869 4.350 -0.000 0.000 0.271 8 E C -0.934 175.666 176.600 0.000 0.000 0.916 8 E CA -0.463 55.936 56.400 -0.001 0.000 0.774 8 E CB 1.693 31.388 29.700 -0.008 0.000 1.128 8 E HN 0.702 nan 8.360 nan 0.000 0.403 9 T N 1.114 115.669 114.554 0.002 0.000 2.916 9 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 9 T C -0.314 174.387 174.700 0.002 0.000 1.064 9 T CA -1.073 61.028 62.100 0.002 0.000 1.011 9 T CB 1.454 70.323 68.868 0.003 0.000 1.152 9 T HN 0.401 nan 8.240 nan 0.000 0.510 10 R N 0.574 121.075 120.500 0.002 0.000 2.278 10 R HA 0.556 4.896 4.340 -0.000 0.000 0.322 10 R C -0.229 176.072 176.300 0.003 0.000 1.058 10 R CA 0.095 56.196 56.100 0.002 0.000 0.991 10 R CB -0.022 30.279 30.300 0.001 0.000 1.140 10 R HN 1.284 nan 8.270 nan 0.000 0.518 11 G N 3.046 111.848 108.800 0.004 0.000 2.957 11 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.636 11 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.636 11 G C -0.345 174.557 174.900 0.004 0.000 1.401 11 G CA -0.707 44.395 45.100 0.004 0.000 0.941 11 G HN 0.529 nan 8.290 nan 0.000 0.610 12 L N 2.933 124.159 121.223 0.005 0.000 2.109 12 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 12 L C 2.757 179.630 176.870 0.005 0.000 1.086 12 L CA 2.421 57.264 54.840 0.006 0.000 0.760 12 L CB -0.273 41.789 42.059 0.006 0.000 0.910 12 L HN 0.648 nan 8.230 nan 0.000 0.437 13 V N 0.047 119.964 119.914 0.004 0.000 2.343 13 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 13 V C 2.777 178.873 176.094 0.003 0.000 1.051 13 V CA 1.600 63.902 62.300 0.004 0.000 1.036 13 V CB -1.320 30.505 31.823 0.003 0.000 0.654 13 V HN 0.587 nan 8.190 nan 0.000 0.451 14 A N -0.554 122.267 122.820 0.003 0.000 1.978 14 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 14 A C 2.143 179.729 177.584 0.003 0.000 1.170 14 A CA 2.003 54.041 52.037 0.003 0.000 0.636 14 A CB -0.445 18.556 19.000 0.003 0.000 0.810 14 A HN 0.460 nan 8.150 nan 0.000 0.448 15 L N -0.399 120.826 121.223 0.004 0.000 2.131 15 L HA 0.074 4.413 4.340 -0.000 0.000 0.206 15 L C 2.187 179.060 176.870 0.005 0.000 1.087 15 L CA 1.278 56.121 54.840 0.005 0.000 0.767 15 L CB -0.297 41.766 42.059 0.006 0.000 0.917 15 L HN 0.410 nan 8.230 nan 0.000 0.441 16 I N -0.350 120.223 120.570 0.005 0.000 2.208 16 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 16 I C 2.438 178.557 176.117 0.004 0.000 1.097 16 I CA 1.504 62.807 61.300 0.004 0.000 1.363 16 I CB -0.302 37.700 38.000 0.004 0.000 1.051 16 I HN 0.355 nan 8.210 nan 0.000 0.413 17 E N 1.687 121.888 120.200 0.003 0.000 2.072 17 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 17 E C 2.108 178.709 176.600 0.002 0.000 0.985 17 E CA 1.659 58.061 56.400 0.002 0.000 0.801 17 E CB -0.188 29.514 29.700 0.002 0.000 0.750 17 E HN 0.385 nan 8.360 nan 0.000 0.452 18 A N 0.183 123.005 122.820 0.003 0.000 1.883 18 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 18 A C 2.478 180.063 177.584 0.002 0.000 1.186 18 A CA 2.084 54.123 52.037 0.002 0.000 0.624 18 A CB -0.920 18.082 19.000 0.003 0.000 0.822 18 A HN 0.329 nan 8.150 nan 0.000 0.444 19 S N -0.442 115.260 115.700 0.003 0.000 2.356 19 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 19 S C 1.790 176.392 174.600 0.002 0.000 1.032 19 S CA 1.550 59.752 58.200 0.003 0.000 1.005 19 S CB -0.461 62.742 63.200 0.005 0.000 0.867 19 S HN 0.740 nan 8.310 nan 0.000 0.449 20 D N 1.365 121.766 120.400 0.002 0.000 2.097 20 D HA -0.054 4.585 4.640 -0.000 0.000 0.195 20 D C 2.004 178.305 176.300 0.001 0.000 0.989 20 D CA 1.329 55.330 54.000 0.002 0.000 0.827 20 D CB -0.306 40.495 40.800 0.002 0.000 0.966 20 D HN 0.313 nan 8.370 nan 0.000 0.456 21 A N -0.016 122.804 122.820 0.001 0.000 1.902 21 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 21 A C 2.333 179.917 177.584 -0.001 0.000 1.181 21 A CA 1.491 53.528 52.037 -0.000 0.000 0.623 21 A CB -0.594 18.406 19.000 0.000 0.000 0.818 21 A HN 0.294 nan 8.150 nan 0.000 0.443 22 M N -0.164 119.435 119.600 -0.001 0.000 2.065 22 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 22 M C 2.218 178.516 176.300 -0.002 0.000 1.071 22 M CA 2.219 57.518 55.300 -0.002 0.000 1.109 22 M CB -0.646 31.953 32.600 -0.002 0.000 1.313 22 M HN 0.458 nan 8.290 nan 0.000 0.408 23 V N -2.195 117.719 119.914 -0.001 0.000 2.759 23 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 23 V C 1.667 177.760 176.094 -0.001 0.000 1.080 23 V CA 1.513 63.812 62.300 -0.001 0.000 1.101 23 V CB -0.996 30.827 31.823 0.000 0.000 0.698 23 V HN 0.420 nan 8.190 nan 0.000 0.477 24 K N 0.833 121.232 120.400 -0.001 0.000 2.314 24 K HA 0.384 4.704 4.320 -0.000 0.000 0.198 24 K C 2.197 178.796 176.600 -0.002 0.000 1.045 24 K CA 0.921 57.207 56.287 -0.001 0.000 0.988 24 K CB -0.027 32.472 32.500 -0.001 0.000 0.783 24 K HN 0.534 nan 8.250 nan 0.000 0.484 25 A N 1.128 123.946 122.820 -0.003 0.000 2.021 25 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 25 A C 0.819 178.401 177.584 -0.004 0.000 1.163 25 A CA 0.893 52.928 52.037 -0.004 0.000 0.676 25 A CB 0.165 19.163 19.000 -0.004 0.000 0.818 25 A HN 0.241 nan 8.150 nan 0.000 0.453 26 A N -1.625 121.192 122.820 -0.005 0.000 2.564 26 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 26 A C -0.527 177.054 177.584 -0.005 0.000 1.102 26 A CA -0.769 51.264 52.037 -0.006 0.000 0.660 26 A CB 0.359 19.354 19.000 -0.008 0.000 1.283 26 A HN 0.088 nan 8.150 nan 0.000 0.430 27 R N 0.428 120.925 120.500 -0.006 0.000 3.247 27 R HA 0.410 4.750 4.340 -0.000 0.000 0.212 27 R C -0.424 175.873 176.300 -0.005 0.000 1.604 27 R CA 0.485 56.582 56.100 -0.005 0.000 1.279 27 R CB -0.792 29.505 30.300 -0.005 0.000 1.277 27 R HN 1.067 nan 8.270 nan 0.000 0.669 28 V N -0.456 119.455 119.914 -0.005 0.000 2.864 28 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 28 V C -0.764 175.329 176.094 -0.002 0.000 1.073 28 V CA -1.314 60.984 62.300 -0.005 0.000 0.956 28 V CB 2.101 33.920 31.823 -0.007 0.000 1.023 28 V HN 0.248 nan 8.190 nan 0.000 0.435 29 K N 2.967 123.366 120.400 -0.001 0.000 2.183 29 K HA 0.606 4.926 4.320 -0.000 0.000 0.274 29 K C -0.862 175.741 176.600 0.004 0.000 1.009 29 K CA -0.748 55.540 56.287 0.002 0.000 0.888 29 K CB 1.357 33.859 32.500 0.003 0.000 1.078 29 K HN 0.875 nan 8.250 nan 0.000 0.459 30 L N 6.847 128.072 121.223 0.005 0.000 2.407 30 L HA 0.151 4.491 4.340 -0.000 0.000 0.282 30 L C 0.402 177.278 176.870 0.010 0.000 1.110 30 L CA 0.360 55.205 54.840 0.007 0.000 0.863 30 L CB 0.566 42.629 42.059 0.006 0.000 1.207 30 L HN 0.660 nan 8.230 nan 0.000 0.454 31 V N 2.202 122.124 119.914 0.013 0.000 3.565 31 V HA 0.714 4.834 4.120 -0.000 0.000 0.260 31 V C 0.719 176.827 176.094 0.023 0.000 1.231 31 V CA 0.654 62.964 62.300 0.018 0.000 1.100 31 V CB -0.268 31.567 31.823 0.020 0.000 0.807 31 V HN 0.800 nan 8.190 nan 0.000 0.454 32 G N -0.998 107.817 108.800 0.024 0.000 2.632 32 G HA2 0.575 4.534 3.960 -0.000 0.000 0.292 32 G HA3 0.575 4.534 3.960 -0.000 0.000 0.292 32 G C -2.005 172.911 174.900 0.028 0.000 1.465 32 G CA -0.212 44.907 45.100 0.030 0.000 0.824 32 G HN 0.324 nan 8.290 nan 0.000 0.509 33 V N 0.754 120.687 119.914 0.030 0.000 2.760 33 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 33 V C -0.590 175.526 176.094 0.036 0.000 1.077 33 V CA -0.861 61.456 62.300 0.028 0.000 0.910 33 V CB 2.218 34.053 31.823 0.020 0.000 1.008 33 V HN 0.727 nan 8.190 nan 0.000 0.424 34 K N 3.893 124.316 120.400 0.038 0.000 2.482 34 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 34 K C -1.044 175.578 176.600 0.036 0.000 0.936 34 K CA -0.592 55.723 56.287 0.046 0.000 0.791 34 K CB 2.336 34.880 32.500 0.074 0.000 1.213 34 K HN 0.893 nan 8.250 nan 0.000 0.428 35 Q N 4.241 124.059 119.800 0.031 0.000 2.256 35 Q HA 0.388 4.728 4.340 -0.000 0.000 0.257 35 Q C 0.295 176.312 176.000 0.029 0.000 0.936 35 Q CA -0.510 55.308 55.803 0.025 0.000 0.903 35 Q CB 1.190 29.939 28.738 0.019 0.000 1.263 35 Q HN 0.755 nan 8.270 nan 0.000 0.440 36 I N -1.656 118.930 120.570 0.027 0.000 4.147 36 I HA 0.543 4.713 4.170 -0.000 0.000 0.329 36 I C 0.462 176.591 176.117 0.020 0.000 1.424 36 I CA 0.016 61.334 61.300 0.029 0.000 1.127 36 I CB 0.643 38.665 38.000 0.037 0.000 1.128 36 I HN 0.907 nan 8.210 nan 0.000 0.417 37 G N 0.960 109.769 108.800 0.016 0.000 2.756 37 G HA2 0.222 4.181 3.960 -0.000 0.000 0.678 37 G HA3 0.222 4.181 3.960 -0.000 0.000 0.678 37 G C 0.581 175.487 174.900 0.010 0.000 1.349 37 G CA -0.325 44.782 45.100 0.012 0.000 0.847 37 G HN 1.472 nan 8.290 nan 0.000 0.548 38 G N -1.286 107.518 108.800 0.007 0.000 2.155 38 G HA2 0.361 4.321 3.960 -0.000 0.000 0.257 38 G HA3 0.361 4.321 3.960 -0.000 0.000 0.257 38 G C 1.939 176.842 174.900 0.005 0.000 0.983 38 G CA 1.044 46.147 45.100 0.006 0.000 0.676 38 G HN 3.163 nan 8.290 nan 0.000 0.528 39 G N -1.541 107.263 108.800 0.006 0.000 2.143 39 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.249 39 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.249 39 G C 0.304 175.207 174.900 0.006 0.000 0.981 39 G CA 0.578 45.682 45.100 0.005 0.000 0.665 39 G HN 1.391 nan 8.290 nan 0.000 0.528 40 L N 0.404 121.631 121.223 0.007 0.000 2.275 40 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 40 L C 0.387 177.263 176.870 0.010 0.000 1.046 40 L CA -0.901 53.943 54.840 0.007 0.000 0.805 40 L CB 1.447 43.510 42.059 0.006 0.000 1.193 40 L HN 0.247 nan 8.230 nan 0.000 0.426 41 C N 1.145 120.450 119.300 0.009 0.000 2.797 41 C HA 0.752 5.212 4.460 -0.000 0.000 0.306 41 C C 0.054 175.050 174.990 0.010 0.000 1.207 41 C CA -0.707 58.318 59.018 0.012 0.000 1.507 41 C CB 1.943 29.690 27.740 0.011 0.000 2.028 41 C HN 0.742 nan 8.230 nan 0.000 0.475 42 T N 1.627 116.188 114.554 0.013 0.000 2.886 42 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 42 T C -0.434 174.273 174.700 0.012 0.000 1.012 42 T CA -0.148 61.957 62.100 0.008 0.000 0.982 42 T CB 1.717 70.586 68.868 0.003 0.000 1.018 42 T HN 1.049 nan 8.240 nan 0.000 0.451 43 A N 3.235 126.060 122.820 0.008 0.000 2.350 43 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 43 A C -0.804 176.784 177.584 0.007 0.000 1.118 43 A CA -0.784 51.259 52.037 0.010 0.000 0.783 43 A CB 0.896 19.901 19.000 0.008 0.000 1.236 43 A HN 0.787 nan 8.150 nan 0.000 0.457 44 M N 2.089 121.695 119.600 0.011 0.000 2.259 44 M HA 0.525 5.005 4.480 -0.000 0.000 0.304 44 M C -0.521 175.784 176.300 0.008 0.000 1.019 44 M CA -0.593 54.712 55.300 0.008 0.000 0.922 44 M CB 2.273 34.883 32.600 0.017 0.000 1.600 44 M HN 0.713 nan 8.290 nan 0.000 0.433 45 V N 0.314 120.229 119.914 0.002 0.000 2.914 45 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 45 V C -0.985 175.108 176.094 -0.003 0.000 1.084 45 V CA -0.826 61.474 62.300 0.000 0.000 0.963 45 V CB 2.235 34.056 31.823 -0.003 0.000 1.025 45 V HN 0.792 nan 8.190 nan 0.000 0.432 46 R N 1.885 122.385 120.500 -0.001 0.000 2.670 46 R HA 0.936 5.276 4.340 -0.000 0.000 0.289 46 R C 0.108 176.405 176.300 -0.006 0.000 0.965 46 R CA 0.051 56.149 56.100 -0.003 0.000 0.899 46 R CB 1.634 31.935 30.300 0.003 0.000 1.173 46 R HN 1.417 nan 8.270 nan 0.000 0.456 47 G N 0.591 109.385 108.800 -0.010 0.000 2.428 47 G HA2 0.200 4.159 3.960 -0.000 0.000 0.305 47 G HA3 0.200 4.159 3.960 -0.000 0.000 0.305 47 G C -1.501 173.391 174.900 -0.013 0.000 1.260 47 G CA -0.718 44.376 45.100 -0.010 0.000 0.853 47 G HN 0.568 nan 8.290 nan 0.000 0.480 48 D N -1.012 119.380 120.400 -0.013 0.000 2.371 48 D HA 0.325 4.965 4.640 -0.000 0.000 0.242 48 D C 1.502 177.790 176.300 -0.020 0.000 1.218 48 D CA -0.183 53.808 54.000 -0.015 0.000 0.945 48 D CB 1.269 42.061 40.800 -0.012 0.000 1.137 48 D HN 0.218 nan 8.370 nan 0.000 0.464 49 V N 1.039 120.940 119.914 -0.022 0.000 2.358 49 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 49 V C 2.450 178.527 176.094 -0.029 0.000 1.047 49 V CA 2.176 64.458 62.300 -0.030 0.000 1.035 49 V CB -1.220 30.585 31.823 -0.029 0.000 0.658 49 V HN 0.796 nan 8.190 nan 0.000 0.452 50 A N 0.056 122.863 122.820 -0.022 0.000 1.933 50 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 50 A C 2.425 179.998 177.584 -0.018 0.000 1.175 50 A CA 1.956 53.982 52.037 -0.019 0.000 0.628 50 A CB -0.702 18.289 19.000 -0.014 0.000 0.814 50 A HN 0.556 nan 8.150 nan 0.000 0.444 51 A N -0.960 121.850 122.820 -0.017 0.000 1.877 51 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 51 A C 2.290 179.863 177.584 -0.018 0.000 1.186 51 A CA 1.705 53.733 52.037 -0.015 0.000 0.620 51 A CB -1.249 17.743 19.000 -0.013 0.000 0.822 51 A HN 0.593 nan 8.150 nan 0.000 0.443 52 C N -0.837 118.448 119.300 -0.024 0.000 2.435 52 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 52 C C 2.671 177.641 174.990 -0.034 0.000 1.321 52 C CA 1.170 60.170 59.018 -0.030 0.000 1.752 52 C CB -0.870 26.845 27.740 -0.041 0.000 1.959 52 C HN 0.660 nan 8.230 nan 0.000 0.500 53 K N 1.187 121.566 120.400 -0.034 0.000 2.025 53 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 53 K C 2.193 178.780 176.600 -0.021 0.000 1.049 53 K CA 1.574 57.841 56.287 -0.032 0.000 0.933 53 K CB -0.291 32.191 32.500 -0.031 0.000 0.714 53 K HN 0.408 nan 8.250 nan 0.000 0.438 54 A N 1.211 124.021 122.820 -0.017 0.000 1.877 54 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 54 A C 2.324 179.902 177.584 -0.011 0.000 1.186 54 A CA 1.886 53.915 52.037 -0.012 0.000 0.620 54 A CB -0.767 18.227 19.000 -0.010 0.000 0.822 54 A HN 0.463 nan 8.150 nan 0.000 0.443 55 A N -0.038 122.775 122.820 -0.012 0.000 1.859 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 55 A C 2.502 180.080 177.584 -0.009 0.000 1.198 55 A CA 3.125 55.156 52.037 -0.010 0.000 0.629 55 A CB -1.654 17.340 19.000 -0.011 0.000 0.830 55 A HN 0.847 nan 8.150 nan 0.000 0.446 56 T N -2.534 112.012 114.554 -0.013 0.000 2.867 56 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 56 T C 1.318 176.015 174.700 -0.005 0.000 1.057 56 T CA 1.594 63.688 62.100 -0.009 0.000 1.136 56 T CB -0.492 68.368 68.868 -0.015 0.000 0.874 56 T HN 0.362 nan 8.240 nan 0.000 0.466 57 D N 1.974 122.370 120.400 -0.007 0.000 2.117 57 D HA 0.089 4.729 4.640 -0.000 0.000 0.198 57 D C 2.476 178.774 176.300 -0.002 0.000 0.982 57 D CA 1.429 55.427 54.000 -0.004 0.000 0.828 57 D CB -0.672 40.125 40.800 -0.006 0.000 0.967 57 D HN 0.562 nan 8.370 nan 0.000 0.464 58 A N 0.693 123.511 122.820 -0.003 0.000 1.858 58 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 58 A C 2.401 179.984 177.584 -0.001 0.000 1.190 58 A CA 2.131 54.167 52.037 -0.002 0.000 0.617 58 A CB -1.212 17.786 19.000 -0.003 0.000 0.827 58 A HN 0.295 nan 8.150 nan 0.000 0.443 59 G N -0.442 108.357 108.800 -0.001 0.000 2.440 59 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 59 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 59 G C 1.760 176.661 174.900 0.002 0.000 1.154 59 G CA 1.742 46.842 45.100 0.000 0.000 0.767 59 G HN 0.829 nan 8.290 nan 0.000 0.552 60 A N 1.298 124.119 122.820 0.002 0.000 1.865 60 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 60 A C 2.870 180.456 177.584 0.003 0.000 1.191 60 A CA 2.677 54.716 52.037 0.004 0.000 0.623 60 A CB -1.016 17.988 19.000 0.005 0.000 0.826 60 A HN 0.905 nan 8.150 nan 0.000 0.444 61 A N -0.333 122.488 122.820 0.002 0.000 1.902 61 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 61 A C 2.534 180.118 177.584 0.001 0.000 1.181 61 A CA 2.247 54.284 52.037 0.001 0.000 0.623 61 A CB -1.114 17.886 19.000 0.001 0.000 0.818 61 A HN 1.148 nan 8.150 nan 0.000 0.443 62 A N -0.026 122.795 122.820 0.001 0.000 1.883 62 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 62 A C 2.537 180.122 177.584 0.001 0.000 1.186 62 A CA 2.454 54.492 52.037 0.001 0.000 0.624 62 A CB -1.128 17.873 19.000 0.001 0.000 0.822 62 A HN 1.115 nan 8.150 nan 0.000 0.444 63 A N -0.966 121.855 122.820 0.002 0.000 1.877 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 63 A C 2.104 179.689 177.584 0.002 0.000 1.186 63 A CA 1.726 53.764 52.037 0.002 0.000 0.620 63 A CB -0.650 18.352 19.000 0.003 0.000 0.822 63 A HN 0.643 nan 8.150 nan 0.000 0.443 64 Q N -0.667 119.134 119.800 0.002 0.000 2.181 64 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 64 Q C 2.267 178.268 176.000 0.001 0.000 0.980 64 Q CA 1.551 57.355 55.803 0.002 0.000 0.862 64 Q CB -0.181 28.558 28.738 0.002 0.000 0.905 64 Q HN 0.614 nan 8.270 nan 0.000 0.429 65 R N 0.170 120.671 120.500 0.001 0.000 2.115 65 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 65 R C 2.164 178.464 176.300 0.001 0.000 1.111 65 R CA 1.467 57.567 56.100 0.001 0.000 0.976 65 R CB -0.168 30.133 30.300 0.001 0.000 0.870 65 R HN 0.453 nan 8.270 nan 0.000 0.445 66 I N -4.690 115.881 120.570 0.001 0.000 4.288 66 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 66 I C 0.675 176.793 176.117 0.001 0.000 1.322 66 I CA -0.091 61.210 61.300 0.001 0.000 1.149 66 I CB 1.075 39.075 38.000 0.002 0.000 1.112 66 I HN 0.008 nan 8.210 nan 0.000 0.403 67 G N 0.884 109.685 108.800 0.001 0.000 2.753 67 G HA2 0.310 4.270 3.960 -0.000 0.000 0.303 67 G HA3 0.310 4.270 3.960 -0.000 0.000 0.303 67 G C -1.739 173.162 174.900 0.001 0.000 1.242 67 G CA -0.468 44.633 45.100 0.001 0.000 0.810 67 G HN 0.126 nan 8.290 nan 0.000 0.515 68 E N 0.072 120.273 120.200 0.001 0.000 2.113 68 E HA 0.459 4.809 4.350 -0.000 0.000 0.273 68 E C -1.107 175.493 176.600 0.001 0.000 0.924 68 E CA -0.629 55.772 56.400 0.001 0.000 0.764 68 E CB 1.421 31.122 29.700 0.000 0.000 1.104 68 E HN 0.322 nan 8.360 nan 0.000 0.406 69 L N 5.223 126.447 121.223 0.001 0.000 2.349 69 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 69 L C 0.076 176.945 176.870 -0.001 0.000 1.115 69 L CA 0.330 55.170 54.840 0.001 0.000 0.820 69 L CB 1.544 43.604 42.059 0.002 0.000 1.135 69 L HN 0.547 nan 8.230 nan 0.000 0.445 70 V N 2.097 122.010 119.914 -0.002 0.000 2.806 70 V HA 0.351 4.471 4.120 -0.000 0.000 0.239 70 V C 0.485 176.574 176.094 -0.008 0.000 1.113 70 V CA 0.680 62.977 62.300 -0.005 0.000 1.137 70 V CB 0.502 32.321 31.823 -0.007 0.000 0.865 70 V HN 0.821 nan 8.190 nan 0.000 0.482 71 S N -1.303 114.394 115.700 -0.005 0.000 2.570 71 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 71 S C -1.495 173.114 174.600 0.016 0.000 1.149 71 S CA -0.345 57.854 58.200 -0.002 0.000 0.837 71 S CB 2.717 65.905 63.200 -0.020 0.000 1.124 71 S HN 0.126 nan 8.310 nan 0.000 0.465 72 V N 2.301 122.237 119.914 0.037 0.000 2.777 72 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 72 V C -2.089 174.080 176.094 0.125 0.000 1.112 72 V CA -0.105 62.228 62.300 0.056 0.000 0.917 72 V CB 1.956 33.798 31.823 0.031 0.000 1.018 72 V HN 1.070 nan 8.190 nan 0.000 0.426 73 H N 3.226 122.281 119.070 -0.025 0.000 3.112 73 H HA 0.727 5.283 4.556 -0.000 0.000 0.347 73 H C -1.917 173.396 175.328 -0.026 0.000 1.188 73 H CA -0.201 55.831 56.048 -0.027 0.000 1.240 73 H CB 2.204 31.944 29.762 -0.036 0.000 1.920 73 H HN 0.574 nan 8.280 nan 0.000 0.535 74 V N 6.145 125.727 119.914 -0.553 0.000 2.495 74 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 74 V C 0.038 175.782 176.094 -0.583 0.000 1.031 74 V CA -0.619 61.439 62.300 -0.403 0.000 0.871 74 V CB 1.521 33.216 31.823 -0.214 0.000 0.988 74 V HN 0.621 nan 8.190 nan 0.000 0.432 75 I N 6.998 127.389 120.570 -0.299 0.000 2.354 75 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 75 I C -1.624 174.439 176.117 -0.089 0.000 1.007 75 I CA -1.824 59.381 61.300 -0.158 0.000 1.167 75 I CB 2.192 40.173 38.000 -0.032 0.000 1.320 75 I HN 0.452 nan 8.210 nan 0.000 0.458 76 P HA -0.058 nan 4.420 nan 0.000 0.216 76 P C 0.217 177.502 177.300 -0.025 0.000 1.153 76 P CA 1.221 64.293 63.100 -0.047 0.000 0.844 76 P CB 0.242 31.919 31.700 -0.039 0.000 0.787 77 R N 0.012 120.505 120.500 -0.012 0.000 2.651 77 R HA 0.314 4.654 4.340 -0.000 0.000 0.282 77 R C -2.423 173.888 176.300 0.018 0.000 1.565 77 R CA -1.477 54.622 56.100 -0.002 0.000 1.661 77 R CB 0.696 30.995 30.300 -0.001 0.000 1.189 77 R HN 0.227 nan 8.270 nan 0.000 0.621 78 P HA 0.014 nan 4.420 nan 0.000 0.280 78 P C -0.426 176.919 177.300 0.076 0.000 1.244 78 P CA -0.157 62.978 63.100 0.058 0.000 0.784 78 P CB 0.772 32.499 31.700 0.046 0.000 0.913 79 H N 1.633 120.725 119.070 0.035 0.000 2.871 79 H HA 0.015 4.571 4.556 -0.000 0.000 0.355 79 H C 1.743 177.098 175.328 0.044 0.000 1.092 79 H CA 1.224 57.294 56.048 0.038 0.000 1.420 79 H CB 0.927 30.715 29.762 0.044 0.000 1.400 79 H HN 0.621 nan 8.280 nan 0.000 0.604 80 G N 3.585 112.307 108.800 -0.130 0.000 2.432 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 80 G C 1.153 176.142 174.900 0.150 0.000 1.135 80 G CA 0.672 45.776 45.100 0.005 0.000 0.767 80 G HN 0.606 nan 8.290 nan 0.000 0.550 81 D N 0.280 120.889 120.400 0.349 0.000 2.182 81 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 81 D C 2.351 178.750 176.300 0.165 0.000 0.986 81 D CA 0.293 54.430 54.000 0.230 0.000 0.847 81 D CB -0.211 40.707 40.800 0.197 0.000 0.942 81 D HN 0.149 nan 8.370 nan 0.000 0.467 82 L N 0.795 122.152 121.223 0.224 0.000 2.079 82 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 82 L C 2.195 179.212 176.870 0.245 0.000 1.081 82 L CA 1.413 56.427 54.840 0.290 0.000 0.752 82 L CB -0.760 41.467 42.059 0.280 0.000 0.896 82 L HN 0.076 nan 8.230 nan 0.000 0.433 83 E N -0.419 119.873 120.200 0.154 0.000 2.204 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 83 E C 1.828 178.465 176.600 0.061 0.000 0.990 83 E CA 1.176 57.640 56.400 0.107 0.000 0.821 83 E CB 0.119 29.862 29.700 0.072 0.000 0.750 83 E HN 0.586 nan 8.360 nan 0.000 0.477 84 E N -0.794 119.426 120.200 0.033 0.000 2.285 84 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 84 E C 1.723 178.274 176.600 -0.082 0.000 0.997 84 E CA 0.738 57.130 56.400 -0.014 0.000 0.845 84 E CB 0.551 30.245 29.700 -0.011 0.000 0.782 84 E HN 0.140 nan 8.360 nan 0.000 0.491 85 V N -0.081 119.736 119.914 -0.162 0.000 3.212 85 V HA 0.115 4.235 4.120 -0.000 0.000 0.244 85 V C 0.155 175.897 176.094 -0.587 0.000 1.151 85 V CA 0.561 62.600 62.300 -0.434 0.000 1.119 85 V CB 0.161 31.593 31.823 -0.651 0.000 0.838 85 V HN 0.032 nan 8.190 nan 0.000 0.470 86 F N 0.778 120.738 119.950 0.017 0.000 2.561 86 F HA 0.526 5.053 4.527 -0.000 0.000 0.321 86 F C -2.222 173.587 175.800 0.016 0.000 1.065 86 F CA -2.544 55.466 58.000 0.016 0.000 0.934 86 F CB 1.296 40.308 39.000 0.020 0.000 1.215 86 F HN -0.179 nan 8.300 nan 0.000 0.471 87 P HA 0.108 nan 4.420 nan 0.000 0.226 87 P C 0.381 177.742 177.300 0.102 0.000 1.783 87 P CA 0.507 63.677 63.100 0.118 0.000 0.980 87 P CB -0.516 31.238 31.700 0.090 0.000 1.967 88 I N -2.829 117.807 120.570 0.110 0.000 4.181 88 I HA 0.382 4.552 4.170 -0.000 0.000 0.331 88 I C 0.787 176.937 176.117 0.055 0.000 1.312 88 I CA -0.327 61.020 61.300 0.077 0.000 1.146 88 I CB 0.314 38.366 38.000 0.086 0.000 1.074 88 I HN -0.104 nan 8.210 nan 0.000 0.402 89 G N 1.851 110.684 108.800 0.055 0.000 2.572 89 G HA2 0.541 4.501 3.960 -0.000 0.000 0.261 89 G HA3 0.541 4.501 3.960 -0.000 0.000 0.261 89 G C -0.501 174.415 174.900 0.028 0.000 1.197 89 G CA -0.415 44.708 45.100 0.038 0.000 0.870 89 G HN 0.119 nan 8.290 nan 0.000 0.548 90 L N 0.000 121.235 121.223 0.020 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 0.015 0.000 0.813 90 L CB 0.000 42.065 42.059 0.011 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502