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 3fik_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 19.068 19.000 0.113 0.000 0.831 2 A N -0.008 122.909 122.820 0.163 0.000 2.316 2 A HA 0.572 4.892 4.320 0.000 0.000 0.284 2 A C 0.712 178.470 177.584 0.291 0.000 1.115 2 A CA 0.424 52.564 52.037 0.172 0.000 0.812 2 A CB 0.146 19.205 19.000 0.100 0.000 1.064 2 A HN 1.067 nan 8.150 nan 0.000 0.489 3 K N 1.848 122.399 120.400 0.252 0.000 2.367 3 K HA 0.179 4.499 4.320 0.000 0.000 0.194 3 K C 0.406 177.050 176.600 0.073 0.000 1.027 3 K CA 0.112 56.510 56.287 0.186 0.000 1.075 3 K CB -0.055 32.548 32.500 0.172 0.000 0.845 3 K HN 0.638 nan 8.250 nan 0.000 0.529 4 I N -0.707 119.908 120.570 0.075 0.000 2.648 4 I HA 0.551 4.721 4.170 0.000 0.000 0.304 4 I C -0.617 175.524 176.117 0.039 0.000 1.009 4 I CA -0.943 60.384 61.300 0.045 0.000 1.114 4 I CB 1.647 39.671 38.000 0.039 0.000 1.293 4 I HN -0.072 nan 8.210 nan 0.000 0.449 5 R N 2.734 123.249 120.500 0.024 0.000 2.981 5 R HA 0.454 4.794 4.340 0.000 0.000 0.228 5 R C 0.857 177.167 176.300 0.016 0.000 1.421 5 R CA -0.903 55.207 56.100 0.017 0.000 1.073 5 R CB 0.301 30.605 30.300 0.006 0.000 1.568 5 R HN 0.670 nan 8.270 nan 0.000 0.514 6 R N 0.451 120.958 120.500 0.011 0.000 2.115 6 R HA -0.009 4.331 4.340 0.000 0.000 0.226 6 R C -0.622 175.683 176.300 0.008 0.000 1.100 6 R CA 1.591 57.697 56.100 0.010 0.000 0.980 6 R CB 0.022 30.327 30.300 0.008 0.000 0.875 6 R HN 0.603 nan 8.270 nan 0.000 0.445 7 D N -0.658 119.746 120.400 0.007 0.000 2.756 7 D HA 0.347 4.987 4.640 0.000 0.000 0.226 7 D C -1.606 174.699 176.300 0.008 0.000 1.186 7 D CA -0.690 53.313 54.000 0.006 0.000 0.845 7 D CB 1.931 42.732 40.800 0.003 0.000 1.610 7 D HN -0.042 nan 8.370 nan 0.000 0.465 8 D N 0.881 121.288 120.400 0.010 0.000 2.964 8 D HA 0.199 4.839 4.640 0.000 0.000 0.234 8 D C -1.058 175.252 176.300 0.017 0.000 1.223 8 D CA -0.545 53.465 54.000 0.016 0.000 0.889 8 D CB 2.483 43.297 40.800 0.024 0.000 1.609 8 D HN 0.207 nan 8.370 nan 0.000 0.523 9 E N 2.070 122.284 120.200 0.024 0.000 2.014 9 E HA 0.331 4.681 4.350 0.000 0.000 0.275 9 E C -0.799 175.829 176.600 0.048 0.000 0.997 9 E CA -0.646 55.768 56.400 0.022 0.000 0.804 9 E CB 0.490 30.206 29.700 0.026 0.000 1.090 9 E HN 0.274 nan 8.360 nan 0.000 0.401 10 V N 2.517 122.446 119.914 0.025 0.000 2.769 10 V HA 0.457 4.577 4.120 0.000 0.000 0.312 10 V C 1.203 177.291 176.094 -0.011 0.000 1.058 10 V CA -0.725 61.602 62.300 0.044 0.000 0.952 10 V CB 1.696 33.541 31.823 0.036 0.000 1.019 10 V HN 0.748 nan 8.190 nan 0.000 0.445 11 I N 1.615 122.196 120.570 0.017 0.000 2.333 11 I HA 0.117 4.287 4.170 0.000 0.000 0.246 11 I C 0.103 176.195 176.117 -0.041 0.000 1.106 11 I CA 1.158 62.428 61.300 -0.049 0.000 1.411 11 I CB 0.524 38.551 38.000 0.044 0.000 1.082 11 I HN 0.730 nan 8.210 nan 0.000 0.420 12 V N 0.714 120.627 119.914 -0.002 0.000 3.401 12 V HA -0.237 3.883 4.120 0.000 0.000 0.488 12 V C 0.484 176.584 176.094 0.010 0.000 0.682 12 V CA 0.320 62.620 62.300 0.001 0.000 2.033 12 V CB -1.265 30.549 31.823 -0.015 0.000 2.477 12 V HN 0.302 nan 8.190 nan 0.000 0.503 13 L N 1.462 122.695 121.223 0.017 0.000 2.357 13 L HA 0.158 4.498 4.340 0.000 0.000 0.211 13 L C 1.461 178.339 176.870 0.013 0.000 1.075 13 L CA 1.315 56.167 54.840 0.020 0.000 0.830 13 L CB 0.206 42.279 42.059 0.024 0.000 0.996 13 L HN 0.854 nan 8.230 nan 0.000 0.467 14 T N 0.755 115.314 114.554 0.008 0.000 2.870 14 T HA 0.359 4.709 4.350 0.000 0.000 0.300 14 T C 0.593 175.294 174.700 0.002 0.000 0.989 14 T CA -0.279 61.824 62.100 0.005 0.000 1.139 14 T CB 0.803 69.674 68.868 0.005 0.000 0.920 14 T HN 0.275 nan 8.240 nan 0.000 0.537 15 G N 2.886 111.688 108.800 0.002 0.000 2.606 15 G HA2 0.369 4.329 3.960 0.000 0.000 0.252 15 G HA3 0.369 4.329 3.960 0.000 0.000 0.252 15 G C 0.544 175.443 174.900 -0.002 0.000 1.206 15 G CA -0.046 45.054 45.100 -0.000 0.000 0.861 15 G HN 1.153 nan 8.290 nan 0.000 0.561 16 K N -1.383 119.014 120.400 -0.004 0.000 3.495 16 K HA -0.226 4.094 4.320 0.000 0.000 0.315 16 K C -0.191 176.404 176.600 -0.009 0.000 1.301 16 K CA 2.291 58.574 56.287 -0.006 0.000 0.985 16 K CB -1.401 31.097 32.500 -0.004 0.000 1.244 16 K HN 0.478 nan 8.250 nan 0.000 0.433 17 D N 0.040 120.434 120.400 -0.011 0.000 2.523 17 D HA 0.032 4.672 4.640 0.000 0.000 0.269 17 D C 0.897 177.185 176.300 -0.020 0.000 1.374 17 D CA 0.418 54.409 54.000 -0.016 0.000 0.820 17 D CB 0.377 41.169 40.800 -0.012 0.000 1.211 17 D HN 0.579 nan 8.370 nan 0.000 0.502 18 K N 1.029 121.419 120.400 -0.016 0.000 2.211 18 K HA -0.004 4.316 4.320 0.000 0.000 0.203 18 K C 1.772 178.351 176.600 -0.035 0.000 1.050 18 K CA 1.467 57.743 56.287 -0.018 0.000 0.945 18 K CB -0.226 32.270 32.500 -0.006 0.000 0.732 18 K HN -0.022 nan 8.250 nan 0.000 0.451 19 G N 1.146 109.924 108.800 -0.036 0.000 2.777 19 G HA2 0.001 3.961 3.960 0.000 0.000 0.211 19 G HA3 0.001 3.961 3.960 0.000 0.000 0.211 19 G C 0.003 174.863 174.900 -0.067 0.000 1.149 19 G CA -0.302 44.768 45.100 -0.050 0.000 0.785 19 G HN 0.128 nan 8.290 nan 0.000 0.536 20 K N 0.417 120.782 120.400 -0.058 0.000 2.098 20 K HA 0.721 5.042 4.320 0.000 0.000 0.258 20 K C -0.128 176.428 176.600 -0.073 0.000 0.973 20 K CA -0.330 55.921 56.287 -0.059 0.000 0.898 20 K CB 1.524 33.999 32.500 -0.042 0.000 1.057 20 K HN 0.056 nan 8.250 nan 0.000 0.447 21 R N -0.399 120.051 120.500 -0.082 0.000 2.762 21 R HA 0.654 4.994 4.340 0.000 0.000 0.271 21 R C -0.848 175.407 176.300 -0.076 0.000 1.038 21 R CA -1.181 54.860 56.100 -0.098 0.000 0.906 21 R CB 2.086 32.285 30.300 -0.168 0.000 1.259 21 R HN 0.844 nan 8.270 nan 0.000 0.457 22 G N 0.644 109.402 108.800 -0.070 0.000 2.350 22 G HA2 0.120 4.080 3.960 0.000 0.000 0.304 22 G HA3 0.120 4.080 3.960 0.000 0.000 0.304 22 G C -1.780 173.101 174.900 -0.031 0.000 1.421 22 G CA -1.046 44.024 45.100 -0.049 0.000 0.934 22 G HN 0.283 nan 8.290 nan 0.000 0.632 23 K N -0.656 119.731 120.400 -0.022 0.000 2.118 23 K HA 0.581 4.901 4.320 0.000 0.000 0.264 23 K C -0.359 176.237 176.600 -0.007 0.000 1.000 23 K CA -0.667 55.613 56.287 -0.012 0.000 0.929 23 K CB 2.211 34.705 32.500 -0.009 0.000 1.021 23 K HN 0.211 nan 8.250 nan 0.000 0.463 24 V N 4.097 124.010 119.914 -0.001 0.000 2.277 24 V HA 0.068 4.188 4.120 0.000 0.000 0.269 24 V C 0.982 177.078 176.094 0.002 0.000 1.036 24 V CA -0.327 61.974 62.300 0.002 0.000 0.821 24 V CB 0.598 32.426 31.823 0.008 0.000 1.052 24 V HN 0.731 nan 8.190 nan 0.000 0.462 25 K N 2.889 123.289 120.400 -0.000 0.000 2.020 25 K HA -0.124 4.196 4.320 0.000 0.000 0.212 25 K C 0.792 177.394 176.600 0.002 0.000 1.050 25 K CA 1.723 58.010 56.287 -0.000 0.000 0.929 25 K CB 0.042 32.541 32.500 -0.002 0.000 0.714 25 K HN 0.874 nan 8.250 nan 0.000 0.443 26 N N -1.495 117.207 118.700 0.004 0.000 2.504 26 N HA 0.151 4.891 4.740 0.000 0.000 0.268 26 N C -1.278 174.237 175.510 0.008 0.000 1.184 26 N CA -0.701 52.352 53.050 0.006 0.000 0.875 26 N CB 1.896 40.386 38.487 0.005 0.000 1.630 26 N HN -0.107 nan 8.380 nan 0.000 0.486 27 V N -0.061 119.859 119.914 0.011 0.000 2.483 27 V HA 0.651 4.771 4.120 0.000 0.000 0.295 27 V C -0.368 175.734 176.094 0.013 0.000 1.035 27 V CA -0.632 61.676 62.300 0.013 0.000 0.896 27 V CB 0.956 32.789 31.823 0.017 0.000 0.986 27 V HN 0.611 nan 8.190 nan 0.000 0.447 28 L N 4.426 125.657 121.223 0.013 0.000 2.352 28 L HA 0.508 4.848 4.340 0.000 0.000 0.269 28 L C 1.482 178.360 176.870 0.013 0.000 1.034 28 L CA -0.212 54.635 54.840 0.011 0.000 0.806 28 L CB 2.158 44.222 42.059 0.010 0.000 1.244 28 L HN 0.914 nan 8.230 nan 0.000 0.447 29 S N -2.023 113.684 115.700 0.011 0.000 2.660 29 S HA -0.059 4.411 4.470 0.000 0.000 0.223 29 S C 1.159 175.765 174.600 0.011 0.000 0.963 29 S CA 0.345 58.552 58.200 0.012 0.000 0.932 29 S CB -0.302 62.904 63.200 0.010 0.000 0.775 29 S HN 0.733 nan 8.310 nan 0.000 0.531 30 S N -0.181 115.526 115.700 0.011 0.000 2.540 30 S HA 0.508 4.978 4.470 0.000 0.000 0.218 30 S C 1.499 176.106 174.600 0.011 0.000 0.977 30 S CA 0.152 58.358 58.200 0.010 0.000 0.918 30 S CB -0.291 62.914 63.200 0.009 0.000 0.806 30 S HN 1.281 nan 8.310 nan 0.000 0.496 31 G N 1.050 109.859 108.800 0.014 0.000 2.143 31 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 31 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 31 G C -0.112 174.797 174.900 0.015 0.000 0.991 31 G CA 0.392 45.502 45.100 0.016 0.000 0.689 31 G HN 0.580 nan 8.290 nan 0.000 0.522 32 K N -0.816 119.592 120.400 0.013 0.000 2.295 32 K HA 0.816 5.136 4.320 0.000 0.000 0.239 32 K C 0.255 176.862 176.600 0.012 0.000 0.991 32 K CA -0.438 55.856 56.287 0.012 0.000 0.845 32 K CB 2.738 35.244 32.500 0.009 0.000 1.197 32 K HN 0.521 nan 8.250 nan 0.000 0.441 33 V N -1.895 118.026 119.914 0.011 0.000 3.167 33 V HA 0.619 4.739 4.120 0.000 0.000 0.310 33 V C -0.777 175.321 176.094 0.007 0.000 1.207 33 V CA -1.128 61.178 62.300 0.010 0.000 1.059 33 V CB 1.729 33.560 31.823 0.012 0.000 1.079 33 V HN 0.621 nan 8.190 nan 0.000 0.446 34 I N 1.392 121.965 120.570 0.005 0.000 2.410 34 I HA 0.574 4.744 4.170 0.000 0.000 0.286 34 I C -0.836 175.281 176.117 -0.000 0.000 1.009 34 I CA -0.795 60.506 61.300 0.002 0.000 1.111 34 I CB 1.896 39.897 38.000 0.001 0.000 1.262 34 I HN 0.444 nan 8.210 nan 0.000 0.443 35 V N 4.587 124.499 119.914 -0.003 0.000 2.547 35 V HA 0.297 4.417 4.120 0.000 0.000 0.299 35 V C 0.120 176.208 176.094 -0.011 0.000 1.040 35 V CA -0.972 61.324 62.300 -0.007 0.000 0.913 35 V CB 1.586 33.404 31.823 -0.008 0.000 0.992 35 V HN 0.653 nan 8.190 nan 0.000 0.449 36 E N 2.563 122.755 120.200 -0.014 0.000 2.351 36 E HA 0.409 4.759 4.350 0.000 0.000 0.266 36 E C 1.146 177.734 176.600 -0.020 0.000 1.031 36 E CA 0.924 57.314 56.400 -0.017 0.000 0.911 36 E CB 0.434 30.123 29.700 -0.019 0.000 0.986 36 E HN 1.138 nan 8.360 nan 0.000 0.446 37 G N 3.428 112.217 108.800 -0.018 0.000 2.159 37 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 37 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 37 G C 0.641 175.529 174.900 -0.020 0.000 0.977 37 G CA 0.153 45.241 45.100 -0.020 0.000 0.652 37 G HN 0.494 nan 8.290 nan 0.000 0.531 38 I N -0.152 120.407 120.570 -0.018 0.000 3.172 38 I HA 0.148 4.318 4.170 0.000 0.000 0.278 38 I C 1.702 177.812 176.117 -0.012 0.000 1.174 38 I CA 0.867 62.157 61.300 -0.017 0.000 1.445 38 I CB -0.700 37.290 38.000 -0.016 0.000 1.175 38 I HN 0.120 nan 8.210 nan 0.000 0.447 39 N N 0.846 119.540 118.700 -0.011 0.000 2.250 39 N HA 0.101 4.841 4.740 0.000 0.000 0.190 39 N C 0.751 176.255 175.510 -0.009 0.000 1.116 39 N CA -0.200 52.845 53.050 -0.008 0.000 0.881 39 N CB 0.825 39.309 38.487 -0.006 0.000 1.006 39 N HN 0.108 nan 8.380 nan 0.000 0.491 40 L N 2.493 123.709 121.223 -0.012 0.000 2.747 40 L HA -0.111 4.229 4.340 0.000 0.000 0.286 40 L C -0.239 176.622 176.870 -0.015 0.000 1.216 40 L CA 0.510 55.342 54.840 -0.015 0.000 0.930 40 L CB -0.013 42.036 42.059 -0.017 0.000 1.216 40 L HN -0.030 nan 8.230 nan 0.000 0.486 41 V N 2.054 121.957 119.914 -0.018 0.000 3.114 41 V HA 0.593 4.713 4.120 0.000 0.000 0.308 41 V C -0.165 175.909 176.094 -0.032 0.000 1.168 41 V CA -1.475 60.815 62.300 -0.017 0.000 1.015 41 V CB 1.636 33.453 31.823 -0.009 0.000 1.050 41 V HN 0.683 nan 8.190 nan 0.000 0.433 42 K N 1.018 121.393 120.400 -0.043 0.000 2.156 42 K HA 0.585 4.905 4.320 0.000 0.000 0.242 42 K C -0.594 175.954 176.600 -0.088 0.000 1.033 42 K CA -0.551 55.683 56.287 -0.089 0.000 0.878 42 K CB 0.219 32.642 32.500 -0.128 0.000 1.057 42 K HN 0.680 nan 8.250 nan 0.000 0.505 43 K N 1.177 121.474 120.400 -0.172 0.000 2.604 43 K HA 0.069 4.389 4.320 0.000 0.000 0.313 43 K C -1.643 174.837 176.600 -0.199 0.000 1.206 43 K CA -0.057 56.165 56.287 -0.110 0.000 1.059 43 K CB -0.004 32.464 32.500 -0.053 0.000 1.363 43 K HN 0.602 nan 8.250 nan 0.000 0.494 44 H N 2.920 121.990 119.070 -0.001 0.000 3.392 44 H HA 0.052 4.608 4.556 0.000 0.000 0.253 44 H C -0.025 175.302 175.328 -0.001 0.000 1.682 44 H CA -0.192 55.856 56.048 -0.001 0.000 1.535 44 H CB 0.407 30.168 29.762 -0.001 0.000 1.823 44 H HN 0.456 nan 8.280 nan 0.000 0.576 45 Q N 2.750 122.572 119.800 0.037 0.000 2.361 45 Q HA 0.067 4.407 4.340 0.000 0.000 0.276 45 Q C -0.413 175.611 176.000 0.040 0.000 1.022 45 Q CA 0.333 56.153 55.803 0.028 0.000 0.898 45 Q CB 0.536 29.276 28.738 0.004 0.000 1.246 45 Q HN 0.436 nan 8.270 nan 0.000 0.410 46 K N 4.871 125.291 120.400 0.033 0.000 2.156 46 K HA 0.445 4.765 4.320 0.000 0.000 0.254 46 K C -2.354 174.256 176.600 0.017 0.000 0.950 46 K CA -2.118 54.186 56.287 0.028 0.000 0.849 46 K CB 0.988 33.503 32.500 0.025 0.000 1.100 46 K HN 0.518 nan 8.250 nan 0.000 0.434 47 P HA -0.189 nan 4.420 nan 0.000 0.258 47 P C -0.818 176.487 177.300 0.008 0.000 1.136 47 P CA 0.456 63.562 63.100 0.010 0.000 0.761 47 P CB 0.113 31.819 31.700 0.009 0.000 0.724 48 V N 1.913 121.831 119.914 0.006 0.000 3.130 48 V HA 0.737 4.857 4.120 0.000 0.000 0.310 48 V C -2.804 173.292 176.094 0.004 0.000 1.158 48 V CA -3.301 59.002 62.300 0.005 0.000 1.029 48 V CB 1.903 33.729 31.823 0.005 0.000 1.057 48 V HN 0.104 nan 8.190 nan 0.000 0.436 49 P HA 0.351 nan 4.420 nan 0.000 0.265 49 P C 0.523 177.824 177.300 0.002 0.000 1.187 49 P CA 2.150 65.252 63.100 0.002 0.000 0.766 49 P CB 0.348 32.050 31.700 0.002 0.000 0.820 50 A N 2.018 124.839 122.820 0.002 0.000 5.949 50 A HA -0.276 4.044 4.320 0.000 0.000 0.275 50 A C 0.018 177.603 177.584 0.001 0.000 2.055 50 A CA 0.642 52.679 52.037 0.001 0.000 0.713 50 A CB -2.012 16.988 19.000 0.001 0.000 1.146 50 A HN 0.585 nan 8.150 nan 0.000 0.370 51 L N 1.090 122.313 121.223 0.000 0.000 2.573 51 L HA 0.290 4.630 4.340 0.000 0.000 0.290 51 L C 1.114 177.984 176.870 -0.000 0.000 1.247 51 L CA 1.802 56.642 54.840 -0.000 0.000 0.876 51 L CB -0.609 41.449 42.059 -0.002 0.000 1.123 51 L HN 1.049 nan 8.230 nan 0.000 0.505 52 N N 2.012 120.712 118.700 -0.000 0.000 2.869 52 N HA -0.211 4.529 4.740 0.000 0.000 0.249 52 N C 0.805 176.317 175.510 0.003 0.000 1.104 52 N CA 1.102 54.153 53.050 0.001 0.000 0.760 52 N CB -0.992 37.495 38.487 0.000 0.000 1.108 52 N HN 0.789 nan 8.380 nan 0.000 0.555 53 Q N 1.172 120.974 119.800 0.003 0.000 2.046 53 Q HA 0.078 4.418 4.340 0.000 0.000 0.200 53 Q C -0.719 175.285 176.000 0.006 0.000 0.975 53 Q CA 1.902 57.707 55.803 0.004 0.000 0.836 53 Q CB -0.482 28.258 28.738 0.003 0.000 0.896 53 Q HN 0.462 nan 8.270 nan 0.000 0.428 54 P HA 0.165 nan 4.420 nan 0.000 0.249 54 P C 0.579 177.885 177.300 0.011 0.000 1.229 54 P CA 1.226 64.331 63.100 0.007 0.000 0.788 54 P CB 0.510 32.213 31.700 0.005 0.000 1.072 55 G N 0.324 109.130 108.800 0.010 0.000 2.652 55 G HA2 0.081 4.041 3.960 0.000 0.000 0.278 55 G HA3 0.081 4.041 3.960 0.000 0.000 0.278 55 G C 0.221 175.124 174.900 0.006 0.000 1.263 55 G CA 0.247 45.355 45.100 0.014 0.000 0.966 55 G HN 0.812 nan 8.290 nan 0.000 0.544 56 G N -1.238 107.568 108.800 0.009 0.000 2.906 56 G HA2 0.350 4.310 3.960 0.000 0.000 0.686 56 G HA3 0.350 4.310 3.960 0.000 0.000 0.686 56 G C -0.353 174.524 174.900 -0.038 0.000 1.170 56 G CA -0.018 45.076 45.100 -0.010 0.000 0.775 56 G HN 1.549 nan 8.290 nan 0.000 0.630 57 I N 2.341 122.870 120.570 -0.070 0.000 2.357 57 I HA 0.257 4.427 4.170 0.000 0.000 0.300 57 I C 1.362 177.411 176.117 -0.113 0.000 1.159 57 I CA -0.550 60.648 61.300 -0.169 0.000 1.339 57 I CB -0.122 37.739 38.000 -0.232 0.000 1.458 57 I HN 0.560 nan 8.210 nan 0.000 0.577 58 V N 2.849 122.704 119.914 -0.098 0.000 3.134 58 V HA 0.599 4.719 4.120 0.000 0.000 0.313 58 V C 0.023 176.072 176.094 -0.074 0.000 1.069 58 V CA -0.654 61.607 62.300 -0.065 0.000 1.048 58 V CB 1.728 33.525 31.823 -0.044 0.000 1.119 58 V HN 0.437 nan 8.190 nan 0.000 0.461 59 E N 1.054 121.223 120.200 -0.051 0.000 2.288 59 E HA 0.657 5.007 4.350 0.000 0.000 0.268 59 E C -1.128 175.453 176.600 -0.032 0.000 0.885 59 E CA -0.677 55.696 56.400 -0.045 0.000 0.767 59 E CB 2.619 32.296 29.700 -0.039 0.000 1.220 59 E HN 0.944 nan 8.360 nan 0.000 0.427 60 K N -0.145 120.239 120.400 -0.026 0.000 2.575 60 K HA 0.388 4.708 4.320 0.000 0.000 0.279 60 K C -0.759 175.832 176.600 -0.015 0.000 0.969 60 K CA -0.912 55.364 56.287 -0.019 0.000 0.868 60 K CB 1.245 33.736 32.500 -0.016 0.000 1.457 60 K HN -0.044 nan 8.250 nan 0.000 0.426 61 E N 1.180 121.372 120.200 -0.012 0.000 2.351 61 E HA 0.096 4.446 4.350 0.000 0.000 0.266 61 E C 0.332 176.928 176.600 -0.007 0.000 1.031 61 E CA 0.325 56.720 56.400 -0.009 0.000 0.911 61 E CB 1.247 30.942 29.700 -0.008 0.000 0.986 61 E HN 0.718 nan 8.360 nan 0.000 0.446 62 A N 3.364 126.181 122.820 -0.005 0.000 3.325 62 A HA 0.640 4.960 4.320 0.000 0.000 0.187 62 A C 0.203 177.787 177.584 -0.001 0.000 1.800 62 A CA 0.906 52.942 52.037 -0.002 0.000 0.766 62 A CB 0.014 19.013 19.000 -0.001 0.000 1.206 62 A HN 0.744 nan 8.150 nan 0.000 0.449 63 A N -2.352 120.468 122.820 0.000 0.000 2.601 63 A HA 0.502 4.822 4.320 0.000 0.000 0.303 63 A C -1.176 176.410 177.584 0.003 0.000 1.004 63 A CA -0.286 51.752 52.037 0.002 0.000 0.742 63 A CB -0.223 18.779 19.000 0.004 0.000 1.250 63 A HN 1.159 nan 8.150 nan 0.000 0.406 64 I N 0.675 121.247 120.570 0.004 0.000 2.982 64 I HA 0.521 4.691 4.170 0.000 0.000 0.312 64 I C 0.383 176.505 176.117 0.008 0.000 1.041 64 I CA -0.443 60.860 61.300 0.005 0.000 1.053 64 I CB 1.613 39.615 38.000 0.004 0.000 1.248 64 I HN 0.734 nan 8.210 nan 0.000 0.471 65 Q N 1.551 121.356 119.800 0.009 0.000 2.524 65 Q HA 0.044 4.384 4.340 0.000 0.000 0.246 65 Q C 0.671 176.679 176.000 0.015 0.000 1.063 65 Q CA 0.286 56.096 55.803 0.012 0.000 0.945 65 Q CB 0.839 29.584 28.738 0.012 0.000 1.292 65 Q HN 0.606 nan 8.270 nan 0.000 0.518 66 V N 1.277 121.201 119.914 0.018 0.000 3.623 66 V HA -0.073 4.047 4.120 0.000 0.000 0.271 66 V C 0.973 177.081 176.094 0.024 0.000 1.248 66 V CA 1.510 63.823 62.300 0.022 0.000 1.156 66 V CB -0.054 31.785 31.823 0.025 0.000 0.870 66 V HN 0.765 nan 8.190 nan 0.000 0.453 67 S N -1.117 114.595 115.700 0.021 0.000 2.651 67 S HA 0.359 4.829 4.470 0.000 0.000 0.246 67 S C 0.167 174.778 174.600 0.018 0.000 1.039 67 S CA -0.375 57.838 58.200 0.020 0.000 1.013 67 S CB -0.272 62.938 63.200 0.018 0.000 0.861 67 S HN 0.576 nan 8.310 nan 0.000 0.485 68 N N 0.743 119.453 118.700 0.018 0.000 2.545 68 N HA 0.310 5.050 4.740 0.000 0.000 0.283 68 N C -1.068 174.452 175.510 0.016 0.000 1.596 68 N CA -0.150 52.910 53.050 0.016 0.000 0.862 68 N CB 1.980 40.474 38.487 0.011 0.000 1.422 68 N HN 0.409 nan 8.380 nan 0.000 0.489 69 V N -2.665 117.262 119.914 0.023 0.000 3.012 69 V HA 1.032 5.152 4.120 0.000 0.000 0.307 69 V C -1.178 174.941 176.094 0.042 0.000 1.166 69 V CA -1.202 61.115 62.300 0.028 0.000 0.974 69 V CB 1.658 33.495 31.823 0.023 0.000 1.040 69 V HN -0.005 nan 8.190 nan 0.000 0.428 70 A N 3.912 126.768 122.820 0.061 0.000 2.574 70 A HA 0.832 5.152 4.320 0.000 0.000 0.297 70 A C -0.493 177.160 177.584 0.114 0.000 1.062 70 A CA -0.653 51.434 52.037 0.083 0.000 0.686 70 A CB 1.553 20.610 19.000 0.094 0.000 1.285 70 A HN 2.249 nan 8.150 nan 0.000 0.403 71 I N -0.715 119.929 120.570 0.123 0.000 3.003 71 I HA 0.411 4.581 4.170 0.000 0.000 0.294 71 I C -0.764 175.450 176.117 0.161 0.000 1.237 71 I CA 0.230 61.608 61.300 0.131 0.000 1.417 71 I CB -0.249 37.822 38.000 0.119 0.000 1.340 71 I HN 0.566 nan 8.210 nan 0.000 0.594 72 F N 6.484 126.387 119.950 -0.079 0.000 2.518 72 F HA 0.403 4.930 4.527 -0.000 0.000 0.323 72 F C 0.896 176.548 175.800 -0.248 0.000 1.129 72 F CA -0.801 57.113 58.000 -0.144 0.000 0.920 72 F CB 1.215 40.160 39.000 -0.091 0.000 1.160 72 F HN 0.638 nan 8.300 nan 0.000 0.440 73 N N 3.932 122.164 118.700 -0.779 0.000 2.420 73 N HA 0.196 4.936 4.740 0.000 0.000 0.185 73 N C 0.600 175.801 175.510 -0.515 0.000 1.033 73 N CA 1.040 53.703 53.050 -0.646 0.000 0.879 73 N CB 0.336 38.220 38.487 -1.005 0.000 1.071 73 N HN 0.553 nan 8.380 nan 0.000 0.437 74 A N -1.014 121.315 122.820 -0.818 0.000 2.577 74 A HA 0.653 4.973 4.320 0.000 0.000 0.195 74 A C -0.187 177.009 177.584 -0.647 0.000 1.407 74 A CA 0.439 52.171 52.037 -0.508 0.000 1.056 74 A CB 0.115 18.960 19.000 -0.258 0.000 1.165 74 A HN 0.805 nan 8.150 nan 0.000 0.472 75 A N -0.549 121.562 122.820 -1.182 0.000 1.481 75 A HA 0.517 4.837 4.320 0.000 0.000 0.235 75 A C -0.674 176.565 177.584 -0.575 0.000 0.954 75 A CA 0.368 52.003 52.037 -0.669 0.000 0.760 75 A CB -0.587 18.271 19.000 -0.236 0.000 0.729 75 A HN 0.564 nan 8.150 nan 0.000 0.325 76 T N 2.236 116.529 114.554 -0.435 0.000 2.930 76 T HA 0.644 4.994 4.350 0.000 0.000 0.313 76 T C 0.821 175.529 174.700 0.013 0.000 1.019 76 T CA 0.266 62.265 62.100 -0.169 0.000 1.004 76 T CB 1.389 70.187 68.868 -0.117 0.000 0.987 76 T HN 1.384 nan 8.240 nan 0.000 0.456 77 G N 1.849 110.656 108.800 0.013 0.000 3.441 77 G HA2 0.417 4.377 3.960 0.000 0.000 0.195 77 G HA3 0.417 4.377 3.960 0.000 0.000 0.195 77 G C -0.261 174.659 174.900 0.034 0.000 1.633 77 G CA -0.583 44.537 45.100 0.032 0.000 0.895 77 G HN 0.605 nan 8.290 nan 0.000 0.654 78 K N 0.701 121.114 120.400 0.022 0.000 2.349 78 K HA 0.545 4.865 4.320 0.000 0.000 0.289 78 K C -0.394 176.216 176.600 0.016 0.000 1.064 78 K CA 0.046 56.343 56.287 0.017 0.000 0.947 78 K CB 0.432 32.938 32.500 0.009 0.000 1.007 78 K HN 0.518 nan 8.250 nan 0.000 0.478 79 A N 3.850 126.678 122.820 0.013 0.000 2.569 79 A HA 0.359 4.679 4.320 0.000 0.000 0.290 79 A C -0.990 176.551 177.584 -0.072 0.000 1.136 79 A CA -0.825 51.216 52.037 0.007 0.000 0.710 79 A CB 1.372 20.433 19.000 0.102 0.000 1.303 79 A HN 0.803 nan 8.150 nan 0.000 0.413 80 D N -0.211 120.087 120.400 -0.171 0.000 2.395 80 D HA 0.393 5.033 4.640 0.000 0.000 0.213 80 D C 0.519 176.556 176.300 -0.439 0.000 1.110 80 D CA -0.058 53.789 54.000 -0.255 0.000 0.835 80 D CB 0.240 40.904 40.800 -0.227 0.000 0.965 80 D HN 0.552 nan 8.370 nan 0.000 0.505 81 R N -0.794 119.369 120.500 -0.562 0.000 3.878 81 R HA -0.200 4.140 4.340 0.000 0.000 0.446 81 R C -0.239 175.382 176.300 -1.132 0.000 0.241 81 R CA 1.445 57.135 56.100 -0.683 0.000 1.411 81 R CB -1.511 28.606 30.300 -0.305 0.000 1.019 81 R HN 0.084 nan 8.270 nan 0.000 0.555 82 V N -2.189 117.316 119.914 -0.681 0.000 2.960 82 V HA 0.951 5.071 4.120 0.000 0.000 0.315 82 V C 0.623 176.397 176.094 -0.532 0.000 1.087 82 V CA -0.083 61.817 62.300 -0.668 0.000 0.982 82 V CB 1.943 33.506 31.823 -0.434 0.000 1.039 82 V HN 0.987 nan 8.190 nan 0.000 0.437 83 G N 0.727 109.162 108.800 -0.608 0.000 3.212 83 G HA2 0.773 4.733 3.960 0.000 0.000 0.188 83 G HA3 0.773 4.733 3.960 0.000 0.000 0.188 83 G C -1.783 172.996 174.900 -0.202 0.000 1.254 83 G CA -0.728 44.236 45.100 -0.228 0.000 0.957 83 G HN 0.584 nan 8.290 nan 0.000 0.596 84 F N 0.255 120.416 119.950 0.352 0.000 2.617 84 F HA 0.703 5.230 4.527 0.000 0.000 0.325 84 F C 0.117 176.064 175.800 0.245 0.000 1.179 84 F CA -0.733 57.432 58.000 0.274 0.000 0.965 84 F CB 2.310 41.389 39.000 0.132 0.000 1.232 84 F HN 0.258 nan 8.300 nan 0.000 0.461 85 R N 4.905 125.572 120.500 0.278 0.000 2.764 85 R HA 0.390 4.730 4.340 0.000 0.000 0.250 85 R C -2.416 173.923 176.300 0.065 0.000 1.122 85 R CA -0.447 55.617 56.100 -0.060 0.000 1.022 85 R CB 1.664 31.491 30.300 -0.790 0.000 1.266 85 R HN 0.772 nan 8.270 nan 0.000 0.454 86 F N 1.979 121.878 119.950 -0.084 0.000 2.668 86 F HA 0.280 4.807 4.527 -0.000 0.000 0.309 86 F C 0.274 176.041 175.800 -0.056 0.000 1.117 86 F CA -0.712 57.261 58.000 -0.045 0.000 0.951 86 F CB 1.945 40.960 39.000 0.025 0.000 1.323 86 F HN 0.522 nan 8.300 nan 0.000 0.451 87 E N 0.806 120.779 120.200 -0.377 0.000 2.216 87 E HA -0.004 4.346 4.350 0.000 0.000 0.192 87 E C -0.396 175.935 176.600 -0.448 0.000 0.988 87 E CA 0.829 57.007 56.400 -0.370 0.000 0.834 87 E CB -0.082 29.428 29.700 -0.318 0.000 0.772 87 E HN 0.408 nan 8.360 nan 0.000 0.479 88 D N -0.510 119.416 120.400 -0.790 0.000 2.329 88 D HA 0.117 4.757 4.640 0.000 0.000 0.246 88 D C 1.288 177.452 176.300 -0.227 0.000 1.111 88 D CA 0.315 54.025 54.000 -0.484 0.000 0.941 88 D CB 1.382 41.844 40.800 -0.562 0.000 1.169 88 D HN 0.171 nan 8.370 nan 0.000 0.441 89 G N 0.909 109.651 108.800 -0.096 0.000 2.484 89 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 89 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 89 G C 0.481 175.409 174.900 0.046 0.000 1.130 89 G CA 0.377 45.466 45.100 -0.018 0.000 0.784 89 G HN 0.461 nan 8.290 nan 0.000 0.543 90 K N 1.157 121.613 120.400 0.093 0.000 2.448 90 K HA 0.289 4.609 4.320 0.000 0.000 0.278 90 K C -0.192 176.582 176.600 0.289 0.000 1.009 90 K CA -0.071 56.321 56.287 0.175 0.000 0.995 90 K CB 0.826 33.448 32.500 0.203 0.000 0.917 90 K HN -0.192 nan 8.250 nan 0.000 0.481 91 K N 2.033 122.572 120.400 0.232 0.000 2.174 91 K HA 0.427 4.747 4.320 0.000 0.000 0.275 91 K C -0.619 176.153 176.600 0.286 0.000 1.015 91 K CA -0.695 55.763 56.287 0.286 0.000 0.933 91 K CB 1.800 34.426 32.500 0.211 0.000 1.025 91 K HN 0.461 nan 8.250 nan 0.000 0.463 92 V N 2.166 122.237 119.914 0.262 0.000 3.232 92 V HA 0.362 4.482 4.120 0.000 0.000 0.303 92 V C -0.613 175.518 176.094 0.061 0.000 1.311 92 V CA -0.959 61.358 62.300 0.030 0.000 1.061 92 V CB 2.546 34.076 31.823 -0.488 0.000 1.085 92 V HN 0.757 nan 8.190 nan 0.000 0.447 93 R N 1.642 122.085 120.500 -0.095 0.000 2.574 93 R HA 0.719 5.059 4.340 0.000 0.000 0.266 93 R C -1.090 175.288 176.300 0.130 0.000 1.157 93 R CA -0.113 55.900 56.100 -0.146 0.000 1.187 93 R CB 0.761 30.846 30.300 -0.358 0.000 1.179 93 R HN 0.633 nan 8.270 nan 0.000 0.600 94 F N -1.831 118.031 119.950 -0.147 0.000 2.619 94 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 94 F C -1.388 174.372 175.800 -0.066 0.000 1.097 94 F CA -1.457 56.512 58.000 -0.052 0.000 0.953 94 F CB 1.207 40.204 39.000 -0.006 0.000 1.287 94 F HN 0.317 nan 8.300 nan 0.000 0.446 95 F N 4.207 124.006 119.950 -0.251 0.000 2.361 95 F HA 0.483 5.010 4.527 0.000 0.000 0.364 95 F C -0.154 175.429 175.800 -0.361 0.000 1.120 95 F CA -0.574 57.233 58.000 -0.322 0.000 1.102 95 F CB 0.873 39.759 39.000 -0.189 0.000 1.183 95 F HN 0.475 nan 8.300 nan 0.000 0.476 96 K N 3.855 123.730 120.400 -0.876 0.000 2.326 96 K HA 0.281 4.601 4.320 0.000 0.000 0.275 96 K C 0.756 177.167 176.600 -0.315 0.000 1.018 96 K CA 0.383 56.316 56.287 -0.590 0.000 0.962 96 K CB 1.198 33.345 32.500 -0.589 0.000 0.953 96 K HN 0.804 nan 8.250 nan 0.000 0.475 97 S N 1.249 116.891 115.700 -0.096 0.000 1.901 97 S HA -0.124 4.346 4.470 0.000 0.000 0.250 97 S C -0.131 174.506 174.600 0.061 0.000 1.285 97 S CA 1.025 59.224 58.200 -0.002 0.000 1.166 97 S CB -1.209 62.007 63.200 0.025 0.000 1.458 97 S HN 0.958 nan 8.310 nan 0.000 0.610 98 N N -0.535 118.224 118.700 0.098 0.000 1.872 98 N HA 0.240 4.980 4.740 0.000 0.000 0.223 98 N C -0.083 175.502 175.510 0.125 0.000 1.424 98 N CA 0.491 53.600 53.050 0.098 0.000 0.710 98 N CB 0.066 38.598 38.487 0.076 0.000 1.074 98 N HN 0.375 nan 8.380 nan 0.000 0.544 99 S N 0.659 116.458 115.700 0.166 0.000 3.447 99 S HA -0.210 4.260 4.470 0.000 0.000 0.371 99 S C 0.716 175.465 174.600 0.248 0.000 0.951 99 S CA 1.091 59.472 58.200 0.301 0.000 1.269 99 S CB -1.456 61.962 63.200 0.363 0.000 0.919 99 S HN 0.805 nan 8.310 nan 0.000 0.516 100 E N -0.401 119.917 120.200 0.197 0.000 2.463 100 E HA 0.161 4.511 4.350 0.000 0.000 0.193 100 E C 0.069 176.746 176.600 0.127 0.000 1.041 100 E CA 0.286 56.758 56.400 0.121 0.000 0.879 100 E CB -0.307 29.429 29.700 0.059 0.000 0.997 100 E HN 0.420 nan 8.360 nan 0.000 0.478 101 T N 1.181 115.852 114.554 0.195 0.000 3.626 101 T HA -0.246 4.104 4.350 0.000 0.000 0.393 101 T C 0.213 174.958 174.700 0.076 0.000 0.765 101 T CA 0.692 62.901 62.100 0.181 0.000 2.006 101 T CB -1.935 67.030 68.868 0.163 0.000 1.739 101 T HN 0.481 nan 8.240 nan 0.000 0.720 102 I N 0.000 120.611 120.570 0.068 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.309 61.300 0.014 0.000 1.566 102 I CB 0.000 38.029 38.000 0.048 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494