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 1kj4_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 2 Q N 1.277 121.088 119.800 0.018 0.000 2.401 2 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 2 Q C -0.806 175.213 176.000 0.032 0.000 1.034 2 Q CA -0.636 55.182 55.803 0.026 0.000 0.737 2 Q CB 0.618 29.377 28.738 0.034 0.000 1.227 2 Q HN 0.299 nan 8.270 nan 0.000 0.488 3 I N 3.378 123.964 120.570 0.026 0.000 2.474 3 I HA 0.197 4.367 4.170 0.000 0.000 0.287 3 I C 0.840 176.991 176.117 0.057 0.000 1.048 3 I CA -0.081 61.240 61.300 0.034 0.000 1.383 3 I CB 0.737 38.747 38.000 0.016 0.000 1.412 3 I HN 0.599 nan 8.210 nan 0.000 0.531 4 T N 3.710 118.321 114.554 0.095 0.000 2.934 4 T HA 0.599 4.949 4.350 0.000 0.000 0.283 4 T C 0.436 175.189 174.700 0.089 0.000 1.005 4 T CA -0.803 61.383 62.100 0.142 0.000 1.041 4 T CB 1.791 70.854 68.868 0.325 0.000 1.042 4 T HN 0.426 nan 8.240 nan 0.000 0.505 5 L N 1.295 122.497 121.223 -0.035 0.000 2.928 5 L HA 0.308 4.648 4.340 0.000 0.000 0.236 5 L C 0.536 177.283 176.870 -0.204 0.000 1.290 5 L CA -0.485 54.285 54.840 -0.117 0.000 1.099 5 L CB -0.488 41.469 42.059 -0.169 0.000 1.437 5 L HN 0.777 nan 8.230 nan 0.000 0.493 6 W N 0.724 122.018 121.300 -0.010 0.000 2.576 6 W HA 0.059 4.719 4.660 0.000 0.000 0.275 6 W C 1.411 177.923 176.519 -0.012 0.000 1.241 6 W CA 0.285 57.623 57.345 -0.011 0.000 1.328 6 W CB 0.372 29.827 29.460 -0.008 0.000 1.092 6 W HN 0.036 nan 8.180 nan 0.000 0.586 7 K N 0.938 121.453 120.400 0.191 0.000 2.375 7 K HA 0.525 4.845 4.320 0.000 0.000 0.249 7 K C -0.230 176.401 176.600 0.052 0.000 0.942 7 K CA -1.049 55.302 56.287 0.106 0.000 0.806 7 K CB 0.572 33.131 32.500 0.098 0.000 1.227 7 K HN -0.006 nan 8.250 nan 0.000 0.430 8 R N 3.010 123.526 120.500 0.027 0.000 2.485 8 R HA 0.014 4.354 4.340 0.000 0.000 0.304 8 R C -1.776 174.530 176.300 0.009 0.000 0.934 8 R CA -0.928 55.176 56.100 0.007 0.000 1.102 8 R CB 0.110 30.410 30.300 0.001 0.000 0.906 8 R HN 0.530 nan 8.270 nan 0.000 0.407 9 P HA -0.027 nan 4.420 nan 0.000 0.238 9 P C -0.588 176.708 177.300 -0.006 0.000 1.679 9 P CA 0.411 63.511 63.100 -0.000 0.000 1.080 9 P CB 0.010 31.706 31.700 -0.007 0.000 1.961 10 L N 2.785 124.007 121.223 -0.002 0.000 2.278 10 L HA 0.306 4.647 4.340 0.000 0.000 0.287 10 L C 0.955 177.821 176.870 -0.007 0.000 1.072 10 L CA -0.712 54.124 54.840 -0.006 0.000 0.819 10 L CB 1.286 43.343 42.059 -0.003 0.000 1.176 10 L HN 0.092 nan 8.230 nan 0.000 0.435 11 V N -0.189 119.717 119.914 -0.013 0.000 3.113 11 V HA 0.614 4.734 4.120 0.000 0.000 0.316 11 V C 0.156 176.242 176.094 -0.014 0.000 1.125 11 V CA -0.658 61.633 62.300 -0.016 0.000 1.026 11 V CB 1.878 33.683 31.823 -0.029 0.000 1.080 11 V HN 0.594 nan 8.190 nan 0.000 0.444 12 T N 4.320 118.868 114.554 -0.011 0.000 2.832 12 T HA 0.625 4.976 4.350 0.000 0.000 0.296 12 T C 0.028 174.724 174.700 -0.007 0.000 0.968 12 T CA 0.227 62.322 62.100 -0.007 0.000 1.107 12 T CB 0.382 69.249 68.868 -0.002 0.000 0.916 12 T HN 0.967 nan 8.240 nan 0.000 0.517 13 I N 0.548 121.114 120.570 -0.007 0.000 3.002 13 I HA 0.896 5.066 4.170 0.000 0.000 0.310 13 I C -0.676 175.439 176.117 -0.003 0.000 1.087 13 I CA -1.829 59.469 61.300 -0.004 0.000 1.017 13 I CB 2.346 40.340 38.000 -0.009 0.000 1.226 13 I HN 0.543 nan 8.210 nan 0.000 0.443 14 R N 5.182 125.682 120.500 0.000 0.000 2.483 14 R HA 0.797 5.138 4.340 0.000 0.000 0.303 14 R C -2.029 174.266 176.300 -0.008 0.000 0.987 14 R CA -0.537 55.562 56.100 -0.003 0.000 0.881 14 R CB 1.481 31.784 30.300 0.004 0.000 1.177 14 R HN 0.954 nan 8.270 nan 0.000 0.451 15 I N 2.825 123.384 120.570 -0.018 0.000 2.752 15 I HA 0.525 4.695 4.170 0.000 0.000 0.295 15 I C 0.185 176.278 176.117 -0.039 0.000 1.219 15 I CA -0.126 61.157 61.300 -0.028 0.000 1.030 15 I CB 2.210 40.188 38.000 -0.036 0.000 1.259 15 I HN 0.950 nan 8.210 nan 0.000 0.423 16 G N 4.506 113.280 108.800 -0.044 0.000 2.249 16 G HA2 -0.136 3.824 3.960 0.000 0.000 0.273 16 G HA3 -0.136 3.824 3.960 0.000 0.000 0.273 16 G C 1.034 175.914 174.900 -0.033 0.000 1.036 16 G CA 0.530 45.600 45.100 -0.049 0.000 0.824 16 G HN 2.153 nan 8.290 nan 0.000 0.504 17 G N -2.031 106.756 108.800 -0.022 0.000 2.166 17 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 17 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 17 G C 0.299 175.189 174.900 -0.015 0.000 0.986 17 G CA 1.491 46.582 45.100 -0.015 0.000 0.683 17 G HN 1.088 nan 8.290 nan 0.000 0.527 18 Q N -1.342 118.446 119.800 -0.020 0.000 2.333 18 Q HA 0.805 5.145 4.340 0.000 0.000 0.266 18 Q C -0.155 175.836 176.000 -0.015 0.000 1.053 18 Q CA -0.922 54.870 55.803 -0.019 0.000 0.890 18 Q CB 1.681 30.404 28.738 -0.026 0.000 1.337 18 Q HN 0.237 nan 8.270 nan 0.000 0.474 19 L N 1.730 122.945 121.223 -0.013 0.000 2.342 19 L HA 0.506 4.846 4.340 0.000 0.000 0.276 19 L C -0.722 176.141 176.870 -0.012 0.000 0.997 19 L CA -0.318 54.516 54.840 -0.010 0.000 0.838 19 L CB 1.160 43.215 42.059 -0.006 0.000 1.224 19 L HN 0.468 nan 8.230 nan 0.000 0.416 20 K N 2.115 122.507 120.400 -0.013 0.000 2.279 20 K HA 0.642 4.962 4.320 0.000 0.000 0.238 20 K C -0.998 175.594 176.600 -0.013 0.000 1.084 20 K CA -0.996 55.282 56.287 -0.015 0.000 0.885 20 K CB 2.132 34.620 32.500 -0.020 0.000 1.319 20 K HN 0.360 nan 8.250 nan 0.000 0.494 21 E N 0.256 120.448 120.200 -0.013 0.000 2.187 21 E HA 0.533 4.883 4.350 0.000 0.000 0.268 21 E C -1.449 175.142 176.600 -0.014 0.000 0.896 21 E CA -0.830 55.563 56.400 -0.012 0.000 0.766 21 E CB 2.067 31.761 29.700 -0.010 0.000 1.142 21 E HN 0.559 nan 8.360 nan 0.000 0.408 22 A N 2.703 125.514 122.820 -0.014 0.000 2.386 22 A HA 0.502 4.822 4.320 0.000 0.000 0.311 22 A C -1.252 176.323 177.584 -0.016 0.000 1.068 22 A CA -0.753 51.274 52.037 -0.016 0.000 0.743 22 A CB 1.045 20.035 19.000 -0.016 0.000 1.258 22 A HN 0.525 nan 8.150 nan 0.000 0.429 23 L N 2.285 123.499 121.223 -0.016 0.000 2.313 23 L HA 0.440 4.781 4.340 0.000 0.000 0.282 23 L C -0.791 176.069 176.870 -0.018 0.000 1.092 23 L CA -0.276 54.554 54.840 -0.016 0.000 0.831 23 L CB 0.315 42.364 42.059 -0.017 0.000 1.159 23 L HN 0.540 nan 8.230 nan 0.000 0.442 24 L N 5.965 127.177 121.223 -0.018 0.000 2.485 24 L HA 0.265 4.605 4.340 0.000 0.000 0.279 24 L C 0.007 176.865 176.870 -0.019 0.000 1.124 24 L CA 0.559 55.388 54.840 -0.019 0.000 0.888 24 L CB -0.535 41.511 42.059 -0.022 0.000 1.217 24 L HN 0.630 nan 8.230 nan 0.000 0.464 25 N N 1.157 119.846 118.700 -0.018 0.000 2.626 25 N HA 0.130 4.870 4.740 0.000 0.000 0.242 25 N C 0.985 176.485 175.510 -0.016 0.000 1.005 25 N CA -0.009 53.029 53.050 -0.020 0.000 0.905 25 N CB 1.107 39.582 38.487 -0.021 0.000 1.128 25 N HN 0.616 nan 8.380 nan 0.000 0.512 26 T N -1.325 113.219 114.554 -0.016 0.000 3.113 26 T HA 0.034 4.384 4.350 0.000 0.000 0.263 26 T C 1.445 176.137 174.700 -0.014 0.000 1.143 26 T CA 0.603 62.696 62.100 -0.010 0.000 1.090 26 T CB 0.006 68.871 68.868 -0.006 0.000 0.922 26 T HN 0.332 nan 8.240 nan 0.000 0.521 27 G N 0.354 109.141 108.800 -0.022 0.000 3.141 27 G HA2 0.557 4.517 3.960 0.000 0.000 0.218 27 G HA3 0.557 4.517 3.960 0.000 0.000 0.218 27 G C 0.302 175.186 174.900 -0.026 0.000 1.170 27 G CA -0.007 45.077 45.100 -0.026 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.043 122.851 122.820 -0.021 0.000 2.331 28 A HA 0.579 4.899 4.320 0.000 0.000 0.320 28 A C 0.518 178.096 177.584 -0.010 0.000 1.138 28 A CA -0.536 51.489 52.037 -0.020 0.000 0.790 28 A CB 1.229 20.217 19.000 -0.020 0.000 1.206 28 A HN 0.026 nan 8.150 nan 0.000 0.470 29 D N 0.805 121.201 120.400 -0.007 0.000 2.123 29 D HA -0.044 4.596 4.640 0.000 0.000 0.200 29 D C 0.067 176.371 176.300 0.008 0.000 0.976 29 D CA 1.344 55.346 54.000 0.003 0.000 0.831 29 D CB 0.318 41.122 40.800 0.006 0.000 0.974 29 D HN 0.629 nan 8.370 nan 0.000 0.469 30 D N -0.113 120.292 120.400 0.008 0.000 2.588 30 D HA 0.261 4.901 4.640 0.000 0.000 0.268 30 D C -0.332 175.975 176.300 0.012 0.000 1.176 30 D CA -0.116 53.894 54.000 0.016 0.000 1.080 30 D CB 1.414 42.230 40.800 0.025 0.000 1.186 30 D HN -0.228 nan 8.370 nan 0.000 0.619 31 T N 0.658 115.224 114.554 0.019 0.000 2.809 31 T HA 0.398 4.748 4.350 0.000 0.000 0.296 31 T C -0.339 174.371 174.700 0.016 0.000 1.015 31 T CA -0.547 61.562 62.100 0.013 0.000 0.954 31 T CB 0.876 69.754 68.868 0.015 0.000 0.950 31 T HN 0.026 nan 8.240 nan 0.000 0.450 32 V N 5.536 125.453 119.914 0.006 0.000 2.398 32 V HA 0.555 4.675 4.120 0.000 0.000 0.286 32 V C -0.149 175.941 176.094 -0.007 0.000 1.026 32 V CA -0.859 61.444 62.300 0.005 0.000 0.868 32 V CB 1.289 33.111 31.823 -0.001 0.000 0.982 32 V HN 0.723 nan 8.190 nan 0.000 0.443 33 L N 3.070 124.286 121.223 -0.011 0.000 2.333 33 L HA 0.575 4.915 4.340 0.000 0.000 0.269 33 L C 0.584 177.436 176.870 -0.030 0.000 1.010 33 L CA -0.776 54.049 54.840 -0.025 0.000 0.818 33 L CB 2.329 44.365 42.059 -0.037 0.000 1.306 33 L HN 0.645 nan 8.230 nan 0.000 0.430 34 E N 0.776 120.956 120.200 -0.033 0.000 2.478 34 E HA -0.048 4.302 4.350 0.000 0.000 0.262 34 E C -0.295 176.277 176.600 -0.047 0.000 1.243 34 E CA -0.255 56.124 56.400 -0.035 0.000 1.039 34 E CB 0.387 30.068 29.700 -0.031 0.000 0.983 34 E HN 0.323 nan 8.360 nan 0.000 0.479 35 E N 1.637 121.808 120.200 -0.048 0.000 2.238 35 E HA 0.003 4.353 4.350 0.000 0.000 0.264 35 E C -0.340 176.218 176.600 -0.069 0.000 1.136 35 E CA 0.516 56.880 56.400 -0.061 0.000 0.929 35 E CB -0.168 29.500 29.700 -0.054 0.000 1.010 35 E HN 0.373 nan 8.360 nan 0.000 0.440 36 M N 0.266 119.811 119.600 -0.092 0.000 2.683 36 M HA 0.504 4.984 4.480 0.000 0.000 0.274 36 M C -0.538 175.683 176.300 -0.133 0.000 1.272 36 M CA -0.917 54.324 55.300 -0.099 0.000 0.833 36 M CB 1.407 33.948 32.600 -0.099 0.000 1.708 36 M HN 0.070 nan 8.290 nan 0.000 0.463 37 N N 1.882 120.512 118.700 -0.117 0.000 2.437 37 N HA 0.715 5.455 4.740 0.000 0.000 0.259 37 N C -1.516 173.893 175.510 -0.168 0.000 0.983 37 N CA -0.659 52.322 53.050 -0.116 0.000 0.937 37 N CB 0.976 39.436 38.487 -0.046 0.000 1.122 37 N HN 0.614 nan 8.380 nan 0.000 0.499 38 L N 1.753 122.786 121.223 -0.318 0.000 2.330 38 L HA 0.668 5.008 4.340 0.000 0.000 0.271 38 L C -1.859 174.951 176.870 -0.101 0.000 1.013 38 L CA -1.990 52.616 54.840 -0.391 0.000 0.816 38 L CB 2.309 43.815 42.059 -0.921 0.000 1.287 38 L HN 0.477 nan 8.230 nan 0.000 0.435 39 P HA 0.333 nan 4.420 nan 0.000 0.276 39 P C -0.084 177.374 177.300 0.263 0.000 1.235 39 P CA 0.319 63.497 63.100 0.130 0.000 0.772 39 P CB 1.314 33.055 31.700 0.067 0.000 0.871 40 G N 0.103 109.066 108.800 0.273 0.000 2.462 40 G HA2 0.313 4.273 3.960 0.000 0.000 0.685 40 G HA3 0.313 4.273 3.960 0.000 0.000 0.685 40 G C -0.621 174.418 174.900 0.232 0.000 1.295 40 G CA -0.359 44.886 45.100 0.242 0.000 0.941 40 G HN 0.638 nan 8.290 nan 0.000 0.554 41 K N -0.203 120.238 120.400 0.068 0.000 2.202 41 K HA 0.671 4.991 4.320 0.000 0.000 0.264 41 K C 0.277 176.762 176.600 -0.192 0.000 1.010 41 K CA 0.665 56.891 56.287 -0.101 0.000 0.940 41 K CB 0.565 32.983 32.500 -0.136 0.000 0.983 41 K HN 1.894 nan 8.250 nan 0.000 0.475 42 W N -1.113 119.974 121.300 -0.355 0.000 2.900 42 W HA 0.655 5.315 4.660 0.000 0.000 0.336 42 W C -0.401 175.952 176.519 -0.277 0.000 1.064 42 W CA -1.255 55.761 57.345 -0.549 0.000 1.237 42 W CB 0.023 28.877 29.460 -1.010 0.000 1.391 42 W HN 0.827 nan 8.180 nan 0.000 0.468 43 K N 3.489 123.870 120.400 -0.031 0.000 2.110 43 K HA 0.689 5.010 4.320 0.000 0.000 0.263 43 K C -2.978 173.727 176.600 0.175 0.000 0.975 43 K CA -1.604 54.669 56.287 -0.023 0.000 0.895 43 K CB 0.465 32.941 32.500 -0.040 0.000 1.060 43 K HN 0.338 nan 8.250 nan 0.000 0.448 44 P HA 0.467 nan 4.420 nan 0.000 0.279 44 P C -0.459 176.913 177.300 0.120 0.000 1.239 44 P CA -0.179 63.050 63.100 0.215 0.000 0.789 44 P CB 1.223 33.037 31.700 0.191 0.000 0.933 45 K N 1.630 122.099 120.400 0.115 0.000 2.499 45 K HA 0.824 5.144 4.320 0.000 0.000 0.277 45 K C -1.222 175.437 176.600 0.097 0.000 1.025 45 K CA -0.607 55.734 56.287 0.091 0.000 0.900 45 K CB 1.332 33.884 32.500 0.086 0.000 1.494 45 K HN 0.363 nan 8.250 nan 0.000 0.442 46 M N 2.482 122.148 119.600 0.111 0.000 2.151 46 M HA 0.508 4.988 4.480 0.000 0.000 0.290 46 M C -0.732 175.706 176.300 0.230 0.000 0.965 46 M CA -0.900 54.501 55.300 0.167 0.000 0.930 46 M CB 0.545 33.229 32.600 0.139 0.000 1.560 46 M HN 0.789 nan 8.290 nan 0.000 0.438 47 I N -0.007 120.680 120.570 0.196 0.000 2.530 47 I HA 1.032 5.202 4.170 0.000 0.000 0.297 47 I C -0.060 176.017 176.117 -0.067 0.000 1.011 47 I CA -0.649 60.711 61.300 0.099 0.000 1.107 47 I CB 2.250 40.269 38.000 0.031 0.000 1.285 47 I HN 0.616 nan 8.210 nan 0.000 0.436 48 G N 2.584 111.142 108.800 -0.402 0.000 2.533 48 G HA2 0.828 4.788 3.960 0.000 0.000 0.304 48 G HA3 0.828 4.788 3.960 0.000 0.000 0.304 48 G C -0.810 173.763 174.900 -0.544 0.000 1.263 48 G CA -0.591 43.903 45.100 -1.010 0.000 0.964 48 G HN 1.099 nan 8.290 nan 0.000 0.479 49 G N -1.036 107.488 108.800 -0.460 0.000 2.753 49 G HA2 0.488 4.449 3.960 0.000 0.000 0.303 49 G HA3 0.488 4.449 3.960 0.000 0.000 0.303 49 G C -0.799 173.980 174.900 -0.200 0.000 1.242 49 G CA -0.961 43.991 45.100 -0.248 0.000 0.810 49 G HN 0.714 nan 8.290 nan 0.000 0.515 50 I N 1.500 121.998 120.570 -0.120 0.000 2.648 50 I HA 0.332 4.502 4.170 0.000 0.000 0.284 50 I C 1.493 177.569 176.117 -0.069 0.000 1.153 50 I CA 1.693 62.945 61.300 -0.080 0.000 1.426 50 I CB 0.798 38.765 38.000 -0.055 0.000 1.381 50 I HN 1.211 nan 8.210 nan 0.000 0.571 51 G N 3.600 112.374 108.800 -0.043 0.000 2.157 51 G HA2 0.046 4.007 3.960 0.000 0.000 0.239 51 G HA3 0.046 4.007 3.960 0.000 0.000 0.239 51 G C 0.455 175.353 174.900 -0.003 0.000 0.982 51 G CA -0.042 45.046 45.100 -0.020 0.000 0.650 51 G HN 1.571 nan 8.290 nan 0.000 0.527 52 G N -1.679 107.110 108.800 -0.017 0.000 2.396 52 G HA2 0.369 4.329 3.960 0.000 0.000 0.254 52 G HA3 0.369 4.329 3.960 0.000 0.000 0.254 52 G C -0.474 174.399 174.900 -0.045 0.000 1.248 52 G CA -0.149 44.999 45.100 0.079 0.000 1.033 52 G HN 1.137 nan 8.290 nan 0.000 0.502 53 F N 0.314 120.266 119.950 0.003 0.000 2.557 53 F HA 0.874 5.401 4.527 0.000 0.000 0.336 53 F C 0.963 176.765 175.800 0.005 0.000 1.058 53 F CA -0.385 57.618 58.000 0.005 0.000 0.988 53 F CB 1.896 40.901 39.000 0.007 0.000 1.275 53 F HN 0.706 nan 8.300 nan 0.000 0.488 54 I N -2.021 118.664 120.570 0.192 0.000 2.752 54 I HA 0.766 4.936 4.170 0.000 0.000 0.295 54 I C -0.945 175.239 176.117 0.111 0.000 1.219 54 I CA -1.194 60.172 61.300 0.110 0.000 1.030 54 I CB 1.592 39.621 38.000 0.048 0.000 1.259 54 I HN 0.520 nan 8.210 nan 0.000 0.423 55 K N 4.993 125.442 120.400 0.081 0.000 2.248 55 K HA 0.743 5.063 4.320 0.000 0.000 0.281 55 K C -0.484 176.146 176.600 0.050 0.000 1.054 55 K CA -0.102 56.229 56.287 0.074 0.000 0.903 55 K CB 0.853 33.392 32.500 0.064 0.000 1.077 55 K HN 0.940 nan 8.250 nan 0.000 0.474 56 V N -1.145 118.804 119.914 0.059 0.000 3.103 56 V HA 0.723 4.844 4.120 0.000 0.000 0.318 56 V C -0.229 175.899 176.094 0.057 0.000 1.114 56 V CA -1.483 60.841 62.300 0.040 0.000 1.020 56 V CB 1.836 33.688 31.823 0.048 0.000 1.085 56 V HN 0.814 nan 8.190 nan 0.000 0.446 57 R N 1.095 121.614 120.500 0.031 0.000 2.407 57 R HA 0.506 4.846 4.340 0.000 0.000 0.303 57 R C -0.706 175.679 176.300 0.142 0.000 0.981 57 R CA -0.495 55.641 56.100 0.060 0.000 0.905 57 R CB 1.786 31.950 30.300 -0.228 0.000 1.099 57 R HN 0.879 nan 8.270 nan 0.000 0.459 58 Q N 2.905 122.782 119.800 0.129 0.000 2.290 58 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 58 Q C -1.558 174.459 176.000 0.028 0.000 0.941 58 Q CA -0.516 55.358 55.803 0.118 0.000 0.912 58 Q CB 0.939 29.730 28.738 0.088 0.000 1.244 58 Q HN 0.518 nan 8.270 nan 0.000 0.441 59 Y N 2.099 122.467 120.300 0.112 0.000 2.393 59 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 59 Y C -0.685 175.258 175.900 0.071 0.000 0.988 59 Y CA -0.687 57.478 58.100 0.107 0.000 1.078 59 Y CB 1.882 40.394 38.460 0.087 0.000 1.203 59 Y HN 0.664 nan 8.280 nan 0.000 0.453 60 D N 1.061 121.579 120.400 0.197 0.000 2.384 60 D HA 0.291 4.931 4.640 0.000 0.000 0.250 60 D C -0.656 175.714 176.300 0.115 0.000 1.029 60 D CA -0.573 53.501 54.000 0.124 0.000 0.990 60 D CB 0.670 41.515 40.800 0.076 0.000 1.175 60 D HN 0.273 nan 8.370 nan 0.000 0.532 61 Q N -0.168 119.680 119.800 0.079 0.000 2.434 61 Q HA -0.166 4.174 4.340 0.000 0.000 0.299 61 Q C -0.706 175.333 176.000 0.065 0.000 1.286 61 Q CA 0.702 56.543 55.803 0.063 0.000 0.872 61 Q CB -1.202 27.568 28.738 0.055 0.000 1.193 61 Q HN 0.440 nan 8.270 nan 0.000 0.466 62 I N 1.003 121.614 120.570 0.068 0.000 2.396 62 I HA 0.288 4.458 4.170 0.000 0.000 0.292 62 I C -1.956 174.179 176.117 0.029 0.000 0.999 62 I CA -2.291 59.036 61.300 0.047 0.000 1.310 62 I CB 1.120 39.140 38.000 0.035 0.000 1.404 62 I HN -0.149 nan 8.210 nan 0.000 0.496 63 P HA 0.366 nan 4.420 nan 0.000 0.297 63 P C -0.809 176.497 177.300 0.010 0.000 1.319 63 P CA -0.317 62.793 63.100 0.017 0.000 0.810 63 P CB 1.398 33.106 31.700 0.015 0.000 0.947 64 V N 3.003 122.926 119.914 0.015 0.000 2.769 64 V HA 0.371 4.491 4.120 0.000 0.000 0.312 64 V C 0.112 176.220 176.094 0.022 0.000 1.061 64 V CA -0.541 61.766 62.300 0.012 0.000 0.931 64 V CB 2.249 34.078 31.823 0.009 0.000 1.010 64 V HN 0.481 nan 8.190 nan 0.000 0.433 65 E N 3.574 123.787 120.200 0.022 0.000 2.546 65 E HA 0.424 4.774 4.350 0.000 0.000 0.227 65 E C -0.864 175.760 176.600 0.040 0.000 1.009 65 E CA -0.394 56.029 56.400 0.039 0.000 0.813 65 E CB 0.662 30.382 29.700 0.034 0.000 1.269 65 E HN 0.625 nan 8.360 nan 0.000 0.432 66 I N 2.749 123.343 120.570 0.040 0.000 2.494 66 I HA -0.037 4.133 4.170 0.000 0.000 0.289 66 I C 0.684 176.793 176.117 -0.012 0.000 1.106 66 I CA -0.310 60.992 61.300 0.005 0.000 1.369 66 I CB 0.464 38.454 38.000 -0.017 0.000 1.410 66 I HN 0.668 nan 8.210 nan 0.000 0.523 67 C N 6.246 125.535 119.300 -0.017 0.000 4.114 67 C HA -0.190 4.270 4.460 0.000 0.000 0.300 67 C C 1.612 176.673 174.990 0.117 0.000 1.423 67 C CA 0.783 59.790 59.018 -0.019 0.000 2.034 67 C CB -2.400 25.259 27.740 -0.135 0.000 1.299 67 C HN 1.293 nan 8.230 nan 0.000 0.727 68 G N -0.728 108.161 108.800 0.147 0.000 2.179 68 G HA2 -0.249 3.712 3.960 0.000 0.000 0.260 68 G HA3 -0.249 3.712 3.960 0.000 0.000 0.260 68 G C -0.119 174.937 174.900 0.260 0.000 0.977 68 G CA 0.607 45.825 45.100 0.196 0.000 0.641 68 G HN 0.959 nan 8.290 nan 0.000 0.533 69 H N 1.211 120.283 119.070 0.003 0.000 2.556 69 H HA 0.577 5.133 4.556 0.000 0.000 0.310 69 H C 0.697 176.027 175.328 0.004 0.000 1.057 69 H CA -0.141 55.909 56.048 0.004 0.000 1.264 69 H CB 1.043 30.808 29.762 0.005 0.000 1.404 69 H HN 0.519 nan 8.280 nan 0.000 0.462 70 K N 2.183 122.631 120.400 0.079 0.000 2.368 70 K HA 0.591 4.911 4.320 0.000 0.000 0.282 70 K C -0.270 176.359 176.600 0.049 0.000 1.035 70 K CA 0.063 56.380 56.287 0.049 0.000 0.973 70 K CB 0.643 33.155 32.500 0.020 0.000 0.957 70 K HN 0.764 nan 8.250 nan 0.000 0.474 71 A N 1.672 124.517 122.820 0.042 0.000 2.574 71 A HA 0.802 5.122 4.320 0.000 0.000 0.297 71 A C -0.839 176.763 177.584 0.030 0.000 1.062 71 A CA -0.428 51.631 52.037 0.037 0.000 0.686 71 A CB 1.030 20.054 19.000 0.041 0.000 1.285 71 A HN 1.687 nan 8.150 nan 0.000 0.403 72 I N -0.509 120.078 120.570 0.028 0.000 2.534 72 I HA 0.916 5.086 4.170 0.000 0.000 0.288 72 I C -0.128 176.009 176.117 0.033 0.000 1.077 72 I CA -0.228 61.089 61.300 0.029 0.000 1.051 72 I CB 1.867 39.884 38.000 0.027 0.000 1.234 72 I HN 1.141 nan 8.210 nan 0.000 0.425 73 G N 3.732 112.555 108.800 0.038 0.000 2.588 73 G HA2 0.395 4.355 3.960 0.000 0.000 0.281 73 G HA3 0.395 4.355 3.960 0.000 0.000 0.281 73 G C -1.276 173.658 174.900 0.057 0.000 1.223 73 G CA -0.525 44.600 45.100 0.043 0.000 0.871 73 G HN 0.541 nan 8.290 nan 0.000 0.492 74 T N 0.616 115.206 114.554 0.060 0.000 2.832 74 T HA 0.528 4.879 4.350 0.000 0.000 0.296 74 T C -0.293 174.454 174.700 0.079 0.000 0.968 74 T CA 0.035 62.184 62.100 0.081 0.000 1.107 74 T CB 1.209 70.122 68.868 0.074 0.000 0.916 74 T HN 0.473 nan 8.240 nan 0.000 0.517 75 V N 5.110 125.090 119.914 0.110 0.000 2.540 75 V HA 0.463 4.583 4.120 0.000 0.000 0.302 75 V C -0.754 175.426 176.094 0.145 0.000 1.035 75 V CA -0.981 61.371 62.300 0.086 0.000 0.873 75 V CB 1.605 33.450 31.823 0.037 0.000 0.992 75 V HN 0.588 nan 8.190 nan 0.000 0.428 76 L N 5.414 126.699 121.223 0.103 0.000 2.307 76 L HA 0.641 4.981 4.340 0.000 0.000 0.284 76 L C -0.057 176.861 176.870 0.080 0.000 1.023 76 L CA -0.220 54.694 54.840 0.123 0.000 0.810 76 L CB 1.729 43.838 42.059 0.082 0.000 1.231 76 L HN 0.378 nan 8.230 nan 0.000 0.423 77 V N 1.865 121.838 119.914 0.099 0.000 2.547 77 V HA 1.008 5.128 4.120 0.000 0.000 0.299 77 V C 0.484 176.575 176.094 -0.006 0.000 1.040 77 V CA -0.174 62.137 62.300 0.018 0.000 0.913 77 V CB 1.242 33.058 31.823 -0.012 0.000 0.992 77 V HN 0.945 nan 8.190 nan 0.000 0.449 78 G N 3.901 112.686 108.800 -0.024 0.000 2.342 78 G HA2 0.382 4.342 3.960 0.000 0.000 0.297 78 G HA3 0.382 4.342 3.960 0.000 0.000 0.297 78 G C -3.022 171.864 174.900 -0.023 0.000 1.313 78 G CA -0.478 44.608 45.100 -0.025 0.000 0.830 78 G HN 0.426 nan 8.290 nan 0.000 0.506 79 P HA 0.125 nan 4.420 nan 0.000 0.262 79 P C 0.398 177.691 177.300 -0.012 0.000 1.647 79 P CA 0.486 63.578 63.100 -0.014 0.000 0.865 79 P CB -0.426 31.270 31.700 -0.007 0.000 1.834 80 T N 1.738 116.283 114.554 -0.015 0.000 2.897 80 T HA 0.246 4.596 4.350 0.000 0.000 0.294 80 T C -1.077 173.613 174.700 -0.017 0.000 1.004 80 T CA -1.922 60.169 62.100 -0.016 0.000 1.106 80 T CB 0.702 69.560 68.868 -0.017 0.000 0.949 80 T HN 0.054 nan 8.240 nan 0.000 0.520 81 P HA 0.080 nan 4.420 nan 0.000 0.234 81 P C 0.168 177.459 177.300 -0.016 0.000 1.167 81 P CA 0.473 63.564 63.100 -0.016 0.000 0.763 81 P CB -0.173 31.517 31.700 -0.015 0.000 0.835 82 V N -4.389 115.514 119.914 -0.018 0.000 3.216 82 V HA 0.521 4.642 4.120 0.000 0.000 0.302 82 V C -1.264 174.819 176.094 -0.019 0.000 1.286 82 V CA -1.351 60.938 62.300 -0.018 0.000 1.048 82 V CB 1.889 33.701 31.823 -0.017 0.000 1.081 82 V HN -0.247 nan 8.190 nan 0.000 0.442 83 N N 2.110 120.799 118.700 -0.018 0.000 2.444 83 N HA 0.611 5.351 4.740 0.000 0.000 0.271 83 N C -0.837 174.663 175.510 -0.017 0.000 1.069 83 N CA 0.039 53.078 53.050 -0.019 0.000 0.965 83 N CB 1.355 39.830 38.487 -0.020 0.000 1.092 83 N HN 0.732 nan 8.380 nan 0.000 0.476 84 I N 2.744 123.305 120.570 -0.016 0.000 2.433 84 I HA 0.400 4.570 4.170 0.000 0.000 0.292 84 I C 0.117 176.228 176.117 -0.011 0.000 1.001 84 I CA -0.621 60.670 61.300 -0.015 0.000 1.119 84 I CB 1.820 39.809 38.000 -0.017 0.000 1.289 84 I HN 0.218 nan 8.210 nan 0.000 0.438 85 I N 5.263 125.826 120.570 -0.012 0.000 2.330 85 I HA 0.346 4.517 4.170 0.000 0.000 0.286 85 I C 0.846 176.959 176.117 -0.007 0.000 1.025 85 I CA -0.112 61.184 61.300 -0.008 0.000 1.197 85 I CB 1.285 39.279 38.000 -0.010 0.000 1.358 85 I HN 0.695 nan 8.210 nan 0.000 0.467 86 G N 4.894 113.693 108.800 -0.002 0.000 2.557 86 G HA2 0.267 4.227 3.960 0.000 0.000 0.292 86 G HA3 0.267 4.227 3.960 0.000 0.000 0.292 86 G C 0.802 175.704 174.900 0.003 0.000 1.237 86 G CA -0.462 44.637 45.100 -0.001 0.000 0.978 86 G HN 0.618 nan 8.290 nan 0.000 0.498 87 R N 0.167 120.669 120.500 0.004 0.000 2.117 87 R HA -0.166 4.174 4.340 0.000 0.000 0.243 87 R C 2.516 178.823 176.300 0.011 0.000 1.143 87 R CA 1.598 57.702 56.100 0.007 0.000 0.968 87 R CB -0.282 30.022 30.300 0.007 0.000 0.863 87 R HN 0.746 nan 8.270 nan 0.000 0.444 88 N N 1.027 119.736 118.700 0.014 0.000 2.137 88 N HA -0.214 4.526 4.740 0.000 0.000 0.190 88 N C 1.499 177.020 175.510 0.019 0.000 1.017 88 N CA 1.588 54.649 53.050 0.018 0.000 0.859 88 N CB -0.199 38.302 38.487 0.023 0.000 1.002 88 N HN 0.166 nan 8.380 nan 0.000 0.428 89 L N 0.490 121.724 121.223 0.017 0.000 2.298 89 L HA 0.273 4.613 4.340 0.000 0.000 0.209 89 L C 2.556 179.436 176.870 0.016 0.000 1.084 89 L CA 0.386 55.237 54.840 0.018 0.000 0.816 89 L CB -0.573 41.496 42.059 0.016 0.000 0.967 89 L HN 0.079 nan 8.230 nan 0.000 0.460 90 L N -0.621 120.608 121.223 0.010 0.000 2.042 90 L HA -0.260 4.080 4.340 0.000 0.000 0.210 90 L C 2.547 179.426 176.870 0.014 0.000 1.076 90 L CA 1.999 56.843 54.840 0.007 0.000 0.749 90 L CB -1.174 40.886 42.059 0.002 0.000 0.893 90 L HN 0.454 nan 8.230 nan 0.000 0.432 91 T N -3.356 111.208 114.554 0.016 0.000 2.833 91 T HA -0.249 4.101 4.350 0.000 0.000 0.269 91 T C 1.755 176.470 174.700 0.025 0.000 1.054 91 T CA 1.179 63.290 62.100 0.019 0.000 1.135 91 T CB -0.269 68.609 68.868 0.017 0.000 0.869 91 T HN 0.384 nan 8.240 nan 0.000 0.466 92 Q N 0.854 120.670 119.800 0.027 0.000 2.124 92 Q HA 0.042 4.383 4.340 0.000 0.000 0.202 92 Q C 2.265 178.293 176.000 0.047 0.000 0.977 92 Q CA 1.550 57.373 55.803 0.033 0.000 0.850 92 Q CB -0.379 28.379 28.738 0.032 0.000 0.901 92 Q HN 0.875 nan 8.270 nan 0.000 0.429 93 I N -3.357 117.247 120.570 0.056 0.000 3.810 93 I HA 0.345 4.515 4.170 0.000 0.000 0.322 93 I C 0.453 176.622 176.117 0.087 0.000 1.288 93 I CA 0.139 61.498 61.300 0.099 0.000 1.143 93 I CB -0.387 37.677 38.000 0.106 0.000 1.012 93 I HN 0.055 nan 8.210 nan 0.000 0.423 94 G N 1.860 110.692 108.800 0.052 0.000 2.387 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.270 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.270 94 G C -0.317 174.602 174.900 0.032 0.000 0.957 94 G CA 0.062 45.187 45.100 0.041 0.000 1.352 94 G HN 0.586 nan 8.290 nan 0.000 0.457 95 C N 2.259 121.571 119.300 0.020 0.000 2.435 95 C HA 1.015 5.475 4.460 0.000 0.000 0.333 95 C C 0.683 175.681 174.990 0.013 0.000 1.202 95 C CA 0.599 59.624 59.018 0.011 0.000 1.830 95 C CB 1.275 29.015 27.740 -0.000 0.000 2.326 95 C HN 1.504 nan 8.230 nan 0.000 0.507 96 T N 3.031 117.594 114.554 0.014 0.000 2.894 96 T HA 0.548 4.899 4.350 0.000 0.000 0.309 96 T C -1.216 173.502 174.700 0.031 0.000 1.208 96 T CA -0.721 61.391 62.100 0.019 0.000 1.016 96 T CB 0.777 69.652 68.868 0.012 0.000 1.192 96 T HN 0.602 nan 8.240 nan 0.000 0.491 97 L N 2.269 123.522 121.223 0.050 0.000 2.275 97 L HA 0.551 4.891 4.340 0.000 0.000 0.288 97 L C -0.548 176.381 176.870 0.099 0.000 1.046 97 L CA -0.802 54.095 54.840 0.095 0.000 0.805 97 L CB 0.697 42.838 42.059 0.137 0.000 1.193 97 L HN 0.697 nan 8.230 nan 0.000 0.426 98 N N 4.132 122.897 118.700 0.108 0.000 2.540 98 N HA 0.555 5.295 4.740 0.000 0.000 0.275 98 N C -0.969 174.609 175.510 0.114 0.000 1.053 98 N CA -0.463 52.608 53.050 0.035 0.000 0.876 98 N CB 1.387 39.877 38.487 0.006 0.000 1.284 98 N HN 0.396 nan 8.380 nan 0.000 0.518 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574