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 2qi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.724 120.536 119.800 0.020 0.000 2.278 2 Q HA 0.669 5.010 4.340 0.001 0.000 0.257 2 Q C -0.993 175.025 176.000 0.029 0.000 0.928 2 Q CA -0.586 55.230 55.803 0.022 0.000 0.932 2 Q CB 0.817 29.574 28.738 0.032 0.000 1.221 2 Q HN 0.381 nan 8.270 nan 0.000 0.434 3 I N 3.962 124.544 120.570 0.020 0.000 2.389 3 I HA 0.280 4.450 4.170 0.001 0.000 0.288 3 I C 0.363 176.494 176.117 0.024 0.000 0.999 3 I CA -0.778 60.537 61.300 0.026 0.000 1.129 3 I CB 1.852 39.857 38.000 0.008 0.000 1.288 3 I HN 0.724 nan 8.210 nan 0.000 0.444 4 T N 3.435 118.027 114.554 0.063 0.000 2.824 4 T HA 0.524 4.875 4.350 0.001 0.000 0.277 4 T C 0.407 175.096 174.700 -0.018 0.000 0.975 4 T CA -0.535 61.594 62.100 0.048 0.000 0.966 4 T CB 1.387 70.422 68.868 0.279 0.000 1.054 4 T HN 0.507 nan 8.240 nan 0.000 0.533 5 L N -0.596 120.508 121.223 -0.198 0.000 3.122 5 L HA 0.280 4.621 4.340 0.001 0.000 0.274 5 L C 1.509 178.241 176.870 -0.231 0.000 1.222 5 L CA -0.557 54.152 54.840 -0.218 0.000 1.028 5 L CB 0.107 41.999 42.059 -0.279 0.000 1.386 5 L HN 0.709 nan 8.230 nan 0.000 0.578 6 W N 2.023 123.318 121.300 -0.008 0.000 2.465 6 W HA -0.035 4.626 4.660 0.002 0.000 0.268 6 W C 1.219 177.733 176.519 -0.008 0.000 1.242 6 W CA 0.741 58.081 57.345 -0.008 0.000 1.248 6 W CB -0.146 29.311 29.460 -0.006 0.000 1.118 6 W HN 0.114 nan 8.180 nan 0.000 0.587 7 K N 0.768 121.270 120.400 0.170 0.000 2.295 7 K HA 0.536 4.857 4.320 0.001 0.000 0.239 7 K C -0.025 176.598 176.600 0.039 0.000 0.991 7 K CA -0.944 55.399 56.287 0.093 0.000 0.845 7 K CB 0.605 33.159 32.500 0.090 0.000 1.197 7 K HN -0.053 nan 8.250 nan 0.000 0.441 8 R N 2.152 122.665 120.500 0.022 0.000 2.538 8 R HA 0.085 4.426 4.340 0.001 0.000 0.282 8 R C -1.836 174.467 176.300 0.005 0.000 1.009 8 R CA -1.092 55.010 56.100 0.003 0.000 1.063 8 R CB 0.394 30.695 30.300 0.001 0.000 0.945 8 R HN 0.510 nan 8.270 nan 0.000 0.414 9 P HA 0.038 nan 4.420 nan 0.000 0.237 9 P C -0.758 176.539 177.300 -0.004 0.000 1.788 9 P CA 0.205 63.302 63.100 -0.004 0.000 1.061 9 P CB 0.078 31.768 31.700 -0.016 0.000 1.967 10 L N 2.611 123.835 121.223 0.002 0.000 2.326 10 L HA 0.439 4.780 4.340 0.001 0.000 0.278 10 L C 0.864 177.737 176.870 0.004 0.000 1.092 10 L CA -0.741 54.099 54.840 0.001 0.000 0.810 10 L CB 1.436 43.497 42.059 0.003 0.000 1.153 10 L HN 0.104 nan 8.230 nan 0.000 0.439 11 V N -0.778 119.137 119.914 0.002 0.000 3.040 11 V HA 0.580 4.700 4.120 0.001 0.000 0.312 11 V C -0.074 176.024 176.094 0.006 0.000 1.115 11 V CA -0.654 61.650 62.300 0.007 0.000 0.998 11 V CB 1.854 33.681 31.823 0.007 0.000 1.042 11 V HN 0.635 nan 8.190 nan 0.000 0.433 12 T N 4.941 119.501 114.554 0.010 0.000 2.832 12 T HA 0.610 4.961 4.350 0.001 0.000 0.296 12 T C 0.080 174.786 174.700 0.010 0.000 0.968 12 T CA 0.160 62.265 62.100 0.008 0.000 1.107 12 T CB 0.296 69.169 68.868 0.009 0.000 0.916 12 T HN 0.918 nan 8.240 nan 0.000 0.517 13 I N 0.605 121.178 120.570 0.004 0.000 2.797 13 I HA 0.794 4.965 4.170 0.001 0.000 0.307 13 I C -0.314 175.803 176.117 -0.001 0.000 1.033 13 I CA -1.538 59.765 61.300 0.005 0.000 1.071 13 I CB 2.006 40.006 38.000 0.000 0.000 1.255 13 I HN 0.435 nan 8.210 nan 0.000 0.445 14 R N 5.247 125.747 120.500 0.000 0.000 2.439 14 R HA 0.741 5.082 4.340 0.001 0.000 0.310 14 R C -1.849 174.445 176.300 -0.011 0.000 0.955 14 R CA -0.595 55.501 56.100 -0.006 0.000 0.853 14 R CB 1.594 31.892 30.300 -0.002 0.000 1.171 14 R HN 0.935 nan 8.270 nan 0.000 0.449 15 I N 4.050 124.608 120.570 -0.020 0.000 2.534 15 I HA 0.382 4.553 4.170 0.001 0.000 0.286 15 I C 0.246 176.340 176.117 -0.038 0.000 1.094 15 I CA 0.033 61.315 61.300 -0.030 0.000 1.055 15 I CB 1.785 39.760 38.000 -0.041 0.000 1.225 15 I HN 0.948 nan 8.210 nan 0.000 0.435 16 G N 4.692 113.472 108.800 -0.034 0.000 2.249 16 G HA2 -0.164 3.796 3.960 0.001 0.000 0.273 16 G HA3 -0.164 3.796 3.960 0.001 0.000 0.273 16 G C 1.020 175.905 174.900 -0.025 0.000 1.036 16 G CA 0.382 45.462 45.100 -0.034 0.000 0.824 16 G HN 2.028 nan 8.290 nan 0.000 0.504 17 G N -1.659 107.130 108.800 -0.019 0.000 2.168 17 G HA2 -0.244 3.716 3.960 0.001 0.000 0.263 17 G HA3 -0.244 3.716 3.960 0.001 0.000 0.263 17 G C 0.227 175.118 174.900 -0.016 0.000 0.977 17 G CA 1.454 46.545 45.100 -0.015 0.000 0.659 17 G HN 1.536 nan 8.290 nan 0.000 0.533 18 Q N -0.300 119.488 119.800 -0.021 0.000 2.316 18 Q HA 0.700 5.041 4.340 0.001 0.000 0.264 18 Q C 0.068 176.057 176.000 -0.018 0.000 0.987 18 Q CA -0.931 54.859 55.803 -0.021 0.000 0.852 18 Q CB 0.843 29.564 28.738 -0.029 0.000 1.287 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 3.865 125.080 121.223 -0.014 0.000 2.276 19 L HA 0.514 4.854 4.340 0.001 0.000 0.286 19 L C -0.289 176.574 176.870 -0.013 0.000 1.061 19 L CA -0.287 54.546 54.840 -0.011 0.000 0.807 19 L CB 1.018 43.073 42.059 -0.007 0.000 1.177 19 L HN 0.569 nan 8.230 nan 0.000 0.429 20 K N 2.229 122.621 120.400 -0.013 0.000 2.443 20 K HA 0.480 4.801 4.320 0.001 0.000 0.251 20 K C -1.122 175.473 176.600 -0.009 0.000 0.972 20 K CA -1.029 55.249 56.287 -0.014 0.000 0.833 20 K CB 2.395 34.883 32.500 -0.020 0.000 1.317 20 K HN 0.337 nan 8.250 nan 0.000 0.441 21 E N 0.878 121.073 120.200 -0.009 0.000 2.216 21 E HA 0.559 4.910 4.350 0.001 0.000 0.279 21 E C -1.040 175.554 176.600 -0.009 0.000 0.997 21 E CA -0.495 55.901 56.400 -0.006 0.000 0.817 21 E CB 1.903 31.600 29.700 -0.005 0.000 1.096 21 E HN 0.661 nan 8.360 nan 0.000 0.393 22 A N 2.485 125.301 122.820 -0.007 0.000 2.539 22 A HA 0.566 4.886 4.320 0.001 0.000 0.296 22 A C -1.482 176.097 177.584 -0.009 0.000 1.073 22 A CA -0.722 51.309 52.037 -0.010 0.000 0.700 22 A CB 1.247 20.241 19.000 -0.011 0.000 1.296 22 A HN 0.424 nan 8.150 nan 0.000 0.405 23 L N 1.670 122.886 121.223 -0.012 0.000 2.275 23 L HA 0.552 4.892 4.340 0.001 0.000 0.288 23 L C -0.708 176.152 176.870 -0.017 0.000 1.046 23 L CA -0.283 54.549 54.840 -0.014 0.000 0.805 23 L CB 0.763 42.812 42.059 -0.016 0.000 1.193 23 L HN 0.595 nan 8.230 nan 0.000 0.426 24 L N 5.091 126.303 121.223 -0.018 0.000 2.456 24 L HA 0.242 4.583 4.340 0.001 0.000 0.277 24 L C -0.358 176.497 176.870 -0.025 0.000 1.124 24 L CA 0.087 54.914 54.840 -0.021 0.000 0.880 24 L CB 0.172 42.216 42.059 -0.024 0.000 1.192 24 L HN 0.598 nan 8.230 nan 0.000 0.463 25 D N 2.030 122.416 120.400 -0.024 0.000 2.408 25 D HA 0.090 4.731 4.640 0.001 0.000 0.261 25 D C 1.210 177.494 176.300 -0.026 0.000 1.190 25 D CA -0.364 53.620 54.000 -0.027 0.000 0.910 25 D CB 1.269 42.054 40.800 -0.026 0.000 1.097 25 D HN 0.584 nan 8.370 nan 0.000 0.522 26 T N -0.535 114.002 114.554 -0.028 0.000 2.962 26 T HA -0.018 4.333 4.350 0.001 0.000 0.270 26 T C 1.755 176.440 174.700 -0.024 0.000 1.088 26 T CA 0.841 62.927 62.100 -0.024 0.000 1.127 26 T CB 0.001 68.856 68.868 -0.023 0.000 0.883 26 T HN 0.278 nan 8.240 nan 0.000 0.493 27 G N 0.718 109.500 108.800 -0.030 0.000 2.920 27 G HA2 0.475 4.436 3.960 0.001 0.000 0.208 27 G HA3 0.475 4.436 3.960 0.001 0.000 0.208 27 G C 0.436 175.317 174.900 -0.031 0.000 1.159 27 G CA 0.037 45.119 45.100 -0.031 0.000 0.784 27 G HN 0.835 nan 8.290 nan 0.000 0.535 28 A N 0.424 123.227 122.820 -0.028 0.000 2.260 28 A HA 0.532 4.853 4.320 0.001 0.000 0.314 28 A C 0.676 178.248 177.584 -0.020 0.000 1.257 28 A CA -0.501 51.519 52.037 -0.028 0.000 0.871 28 A CB 0.870 19.853 19.000 -0.028 0.000 1.166 28 A HN 0.048 nan 8.150 nan 0.000 0.522 29 D N 0.935 121.323 120.400 -0.019 0.000 2.144 29 D HA -0.050 4.590 4.640 0.001 0.000 0.200 29 D C -0.025 176.273 176.300 -0.004 0.000 0.978 29 D CA 1.507 55.501 54.000 -0.010 0.000 0.833 29 D CB 0.210 41.006 40.800 -0.007 0.000 0.961 29 D HN 0.612 nan 8.370 nan 0.000 0.470 30 D N -0.270 120.126 120.400 -0.007 0.000 2.299 30 D HA 0.240 4.881 4.640 0.001 0.000 0.243 30 D C -0.283 176.016 176.300 -0.001 0.000 0.982 30 D CA -0.266 53.735 54.000 0.002 0.000 0.924 30 D CB 1.622 42.425 40.800 0.004 0.000 1.238 30 D HN -0.249 nan 8.370 nan 0.000 0.484 31 T N 0.697 115.255 114.554 0.008 0.000 2.743 31 T HA 0.409 4.760 4.350 0.001 0.000 0.293 31 T C -0.084 174.621 174.700 0.008 0.000 0.945 31 T CA -0.457 61.646 62.100 0.005 0.000 1.030 31 T CB 0.707 69.581 68.868 0.010 0.000 0.912 31 T HN 0.046 nan 8.240 nan 0.000 0.483 32 V N 5.639 125.552 119.914 -0.002 0.000 2.483 32 V HA 0.490 4.611 4.120 0.001 0.000 0.297 32 V C -0.342 175.745 176.094 -0.012 0.000 1.027 32 V CA -0.893 61.405 62.300 -0.004 0.000 0.855 32 V CB 1.461 33.277 31.823 -0.012 0.000 0.995 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 3.007 124.222 121.223 -0.014 0.000 2.334 33 L HA 0.599 4.940 4.340 0.001 0.000 0.273 33 L C 0.548 177.399 176.870 -0.031 0.000 1.013 33 L CA -0.723 54.101 54.840 -0.026 0.000 0.816 33 L CB 2.016 44.053 42.059 -0.037 0.000 1.278 33 L HN 0.604 nan 8.230 nan 0.000 0.431 34 E N 0.709 120.889 120.200 -0.032 0.000 2.425 34 E HA -0.041 4.310 4.350 0.001 0.000 0.258 34 E C -0.339 176.235 176.600 -0.044 0.000 1.151 34 E CA -0.274 56.106 56.400 -0.034 0.000 0.958 34 E CB 0.496 30.179 29.700 -0.030 0.000 0.968 34 E HN 0.379 nan 8.360 nan 0.000 0.451 35 E N 1.909 122.082 120.200 -0.044 0.000 2.652 35 E HA -0.060 4.290 4.350 0.001 0.000 0.255 35 E C -0.704 175.860 176.600 -0.061 0.000 0.952 35 E CA 0.915 57.282 56.400 -0.055 0.000 0.947 35 E CB -0.024 29.648 29.700 -0.046 0.000 0.912 35 E HN 0.435 nan 8.360 nan 0.000 0.489 36 M N 1.792 121.343 119.600 -0.081 0.000 2.732 36 M HA 0.444 4.925 4.480 0.001 0.000 0.272 36 M C -1.375 174.855 176.300 -0.117 0.000 1.203 36 M CA -0.886 54.359 55.300 -0.091 0.000 0.841 36 M CB 1.510 34.050 32.600 -0.100 0.000 1.685 36 M HN 0.174 nan 8.290 nan 0.000 0.492 37 N N 0.884 119.521 118.700 -0.105 0.000 2.455 37 N HA 0.735 5.476 4.740 0.001 0.000 0.280 37 N C -1.598 173.804 175.510 -0.180 0.000 1.055 37 N CA -0.485 52.500 53.050 -0.107 0.000 0.961 37 N CB 1.490 39.947 38.487 -0.050 0.000 1.121 37 N HN 0.428 nan 8.380 nan 0.000 0.476 38 L N 2.529 123.585 121.223 -0.279 0.000 2.388 38 L HA 0.623 4.964 4.340 0.001 0.000 0.264 38 L C -2.222 174.579 176.870 -0.116 0.000 0.998 38 L CA -1.963 52.659 54.840 -0.363 0.000 0.817 38 L CB 2.026 43.543 42.059 -0.904 0.000 1.338 38 L HN 0.360 nan 8.230 nan 0.000 0.414 39 P HA 0.542 nan 4.420 nan 0.000 0.277 39 P C -0.072 177.360 177.300 0.220 0.000 1.240 39 P CA 0.058 63.218 63.100 0.100 0.000 0.798 39 P CB 1.145 32.877 31.700 0.055 0.000 0.979 40 G N -1.264 107.675 108.800 0.232 0.000 2.631 40 G HA2 0.297 4.257 3.960 0.001 0.000 0.504 40 G HA3 0.297 4.257 3.960 0.001 0.000 0.504 40 G C -0.460 174.603 174.900 0.270 0.000 1.306 40 G CA -0.366 44.865 45.100 0.219 0.000 0.897 40 G HN 0.661 nan 8.290 nan 0.000 0.520 41 K N -0.138 120.345 120.400 0.137 0.000 2.295 41 K HA 0.638 4.959 4.320 0.001 0.000 0.270 41 K C 0.483 177.087 176.600 0.007 0.000 1.011 41 K CA 0.821 57.109 56.287 0.001 0.000 0.953 41 K CB 0.416 32.877 32.500 -0.064 0.000 0.956 41 K HN 1.814 nan 8.250 nan 0.000 0.477 42 W N -1.834 119.318 121.300 -0.246 0.000 2.975 42 W HA 0.765 5.426 4.660 0.001 0.000 0.342 42 W C -0.417 175.952 176.519 -0.250 0.000 1.168 42 W CA -0.770 56.302 57.345 -0.455 0.000 1.141 42 W CB 0.595 29.465 29.460 -0.984 0.000 1.445 42 W HN 0.798 nan 8.180 nan 0.000 0.560 43 K N 1.604 122.043 120.400 0.065 0.000 2.324 43 K HA 0.652 4.972 4.320 0.001 0.000 0.253 43 K C -3.044 173.700 176.600 0.240 0.000 0.932 43 K CA -1.736 54.558 56.287 0.011 0.000 0.799 43 K CB 0.949 33.443 32.500 -0.010 0.000 1.154 43 K HN 0.269 nan 8.250 nan 0.000 0.425 44 P HA 0.228 nan 4.420 nan 0.000 0.268 44 P C -0.839 176.544 177.300 0.137 0.000 1.204 44 P CA -0.049 63.209 63.100 0.263 0.000 0.768 44 P CB 0.653 32.466 31.700 0.189 0.000 0.842 45 K N 2.749 123.223 120.400 0.124 0.000 2.508 45 K HA 0.625 4.946 4.320 0.001 0.000 0.260 45 K C -1.267 175.391 176.600 0.097 0.000 0.949 45 K CA -0.761 55.581 56.287 0.092 0.000 0.834 45 K CB 1.548 34.096 32.500 0.081 0.000 1.365 45 K HN 0.341 nan 8.250 nan 0.000 0.437 46 M N 4.698 124.366 119.600 0.112 0.000 2.383 46 M HA 0.498 4.979 4.480 0.001 0.000 0.325 46 M C -0.555 175.866 176.300 0.201 0.000 1.092 46 M CA -0.958 54.441 55.300 0.165 0.000 0.961 46 M CB 1.732 34.446 32.600 0.190 0.000 1.672 46 M HN 0.574 nan 8.290 nan 0.000 0.438 47 I N -1.042 119.621 120.570 0.155 0.000 2.828 47 I HA 1.008 5.178 4.170 0.001 0.000 0.302 47 I C -0.449 175.468 176.117 -0.333 0.000 1.101 47 I CA -0.879 60.425 61.300 0.007 0.000 1.031 47 I CB 2.293 40.272 38.000 -0.035 0.000 1.231 47 I HN 0.668 nan 8.210 nan 0.000 0.427 48 G N 1.754 110.107 108.800 -0.745 0.000 2.415 48 G HA2 0.717 4.678 3.960 0.001 0.000 0.327 48 G HA3 0.717 4.678 3.960 0.001 0.000 0.327 48 G C -0.594 173.968 174.900 -0.563 0.000 1.182 48 G CA -0.541 43.762 45.100 -1.329 0.000 0.924 48 G HN 1.087 nan 8.290 nan 0.000 0.470 49 G N 0.153 108.706 108.800 -0.413 0.000 3.251 49 G HA2 0.426 4.386 3.960 0.001 0.000 0.248 49 G HA3 0.426 4.386 3.960 0.001 0.000 0.248 49 G C 0.819 175.625 174.900 -0.157 0.000 1.320 49 G CA -0.602 44.369 45.100 -0.215 0.000 0.982 49 G HN 0.593 nan 8.290 nan 0.000 0.575 50 I N 0.098 120.610 120.570 -0.095 0.000 2.361 50 I HA -0.009 4.162 4.170 0.001 0.000 0.251 50 I C 2.204 178.295 176.117 -0.043 0.000 1.133 50 I CA 1.647 62.911 61.300 -0.060 0.000 1.413 50 I CB 0.126 38.100 38.000 -0.044 0.000 1.073 50 I HN 0.488 nan 8.210 nan 0.000 0.424 51 G N -0.282 108.490 108.800 -0.046 0.000 3.088 51 G HA2 0.475 4.436 3.960 0.001 0.000 0.217 51 G HA3 0.475 4.436 3.960 0.001 0.000 0.217 51 G C 0.525 175.426 174.900 0.003 0.000 1.159 51 G CA 0.471 45.561 45.100 -0.018 0.000 0.760 51 G HN 0.654 nan 8.290 nan 0.000 0.550 52 G N -0.757 108.032 108.800 -0.018 0.000 2.280 52 G HA2 0.133 4.093 3.960 0.001 0.000 0.277 52 G HA3 0.133 4.093 3.960 0.001 0.000 0.277 52 G C -1.214 173.659 174.900 -0.045 0.000 1.288 52 G CA -1.079 44.062 45.100 0.068 0.000 1.075 52 G HN 0.157 nan 8.290 nan 0.000 0.480 53 F N 0.906 120.857 119.950 0.002 0.000 2.458 53 F HA 0.817 5.344 4.527 0.000 0.000 0.330 53 F C 1.053 176.855 175.800 0.004 0.000 1.082 53 F CA -0.336 57.667 58.000 0.004 0.000 0.995 53 F CB 1.759 40.762 39.000 0.005 0.000 1.170 53 F HN 0.638 nan 8.300 nan 0.000 0.478 54 I N -1.070 119.580 120.570 0.134 0.000 3.042 54 I HA 0.616 4.787 4.170 0.001 0.000 0.310 54 I C -1.398 174.778 176.117 0.099 0.000 1.117 54 I CA -1.264 60.088 61.300 0.087 0.000 1.003 54 I CB 2.367 40.383 38.000 0.025 0.000 1.228 54 I HN 0.374 nan 8.210 nan 0.000 0.443 55 K N 2.950 123.392 120.400 0.070 0.000 2.201 55 K HA 0.651 4.971 4.320 0.001 0.000 0.278 55 K C -0.656 175.964 176.600 0.032 0.000 1.027 55 K CA -0.676 55.649 56.287 0.064 0.000 0.909 55 K CB 1.991 34.526 32.500 0.059 0.000 1.062 55 K HN 0.576 nan 8.250 nan 0.000 0.465 56 V N -0.444 119.491 119.914 0.035 0.000 3.102 56 V HA 0.578 4.699 4.120 0.001 0.000 0.312 56 V C -0.797 175.291 176.094 -0.011 0.000 1.135 56 V CA -1.357 60.943 62.300 0.001 0.000 1.022 56 V CB 1.915 33.748 31.823 0.016 0.000 1.056 56 V HN 0.669 nan 8.190 nan 0.000 0.436 57 R N 1.577 122.018 120.500 -0.098 0.000 2.294 57 R HA 0.475 4.816 4.340 0.001 0.000 0.319 57 R C -0.674 175.593 176.300 -0.055 0.000 0.984 57 R CA -0.437 55.552 56.100 -0.186 0.000 0.861 57 R CB 1.781 31.627 30.300 -0.756 0.000 1.104 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 3.511 123.314 119.800 0.005 0.000 2.331 58 Q HA 0.191 4.532 4.340 0.001 0.000 0.257 58 Q C -1.424 174.532 176.000 -0.074 0.000 0.957 58 Q CA -0.436 55.384 55.803 0.028 0.000 0.923 58 Q CB 0.671 29.445 28.738 0.059 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.443 59 Y N 2.478 122.843 120.300 0.109 0.000 2.331 59 Y HA 0.303 4.854 4.550 0.001 0.000 0.338 59 Y C -0.131 175.812 175.900 0.072 0.000 0.992 59 Y CA -0.744 57.421 58.100 0.108 0.000 1.121 59 Y CB 1.363 39.868 38.460 0.074 0.000 1.184 59 Y HN 0.560 nan 8.280 nan 0.000 0.469 60 D N 2.320 122.834 120.400 0.189 0.000 2.217 60 D HA 0.189 4.830 4.640 0.001 0.000 0.248 60 D C -0.366 176.001 176.300 0.111 0.000 1.008 60 D CA -0.417 53.656 54.000 0.120 0.000 0.914 60 D CB 1.375 42.221 40.800 0.078 0.000 1.182 60 D HN 0.577 nan 8.370 nan 0.000 0.451 61 Q N 0.088 119.935 119.800 0.079 0.000 2.452 61 Q HA -0.166 4.175 4.340 0.001 0.000 0.318 61 Q C -0.612 175.425 176.000 0.062 0.000 1.386 61 Q CA 0.392 56.231 55.803 0.061 0.000 0.872 61 Q CB -0.708 28.061 28.738 0.052 0.000 1.151 61 Q HN 0.363 nan 8.270 nan 0.000 0.417 62 I N 1.237 121.844 120.570 0.063 0.000 2.315 62 I HA 0.287 4.458 4.170 0.001 0.000 0.291 62 I C -1.973 174.159 176.117 0.025 0.000 1.006 62 I CA -2.392 58.933 61.300 0.042 0.000 1.265 62 I CB 0.823 38.844 38.000 0.035 0.000 1.387 62 I HN -0.056 nan 8.210 nan 0.000 0.475 63 P HA 0.356 nan 4.420 nan 0.000 0.276 63 P C -0.618 176.685 177.300 0.005 0.000 1.235 63 P CA 0.046 63.154 63.100 0.013 0.000 0.772 63 P CB 0.680 32.386 31.700 0.010 0.000 0.871 64 I N 2.386 122.962 120.570 0.010 0.000 2.569 64 I HA 0.255 4.425 4.170 0.001 0.000 0.290 64 I C 0.198 176.326 176.117 0.018 0.000 1.088 64 I CA -0.775 60.529 61.300 0.008 0.000 1.047 64 I CB 2.383 40.387 38.000 0.006 0.000 1.237 64 I HN 0.175 nan 8.210 nan 0.000 0.421 65 E N 7.071 127.281 120.200 0.017 0.000 2.146 65 E HA 0.489 4.840 4.350 0.001 0.000 0.282 65 E C -0.865 175.757 176.600 0.037 0.000 0.989 65 E CA -0.467 55.950 56.400 0.030 0.000 0.799 65 E CB 2.176 31.888 29.700 0.019 0.000 1.088 65 E HN 0.438 nan 8.360 nan 0.000 0.397 66 I N 2.309 122.916 120.570 0.062 0.000 2.359 66 I HA 0.088 4.258 4.170 0.001 0.000 0.284 66 I C 0.247 176.420 176.117 0.094 0.000 1.018 66 I CA -0.653 60.680 61.300 0.056 0.000 1.173 66 I CB 1.235 39.257 38.000 0.037 0.000 1.326 66 I HN 0.747 nan 8.210 nan 0.000 0.462 67 C N 5.664 125.008 119.300 0.073 0.000 4.365 67 C HA -0.191 4.270 4.460 0.001 0.000 0.299 67 C C 1.596 176.683 174.990 0.163 0.000 1.409 67 C CA 0.733 59.809 59.018 0.095 0.000 2.007 67 C CB -2.224 25.562 27.740 0.078 0.000 1.264 67 C HN 1.315 nan 8.230 nan 0.000 0.777 68 G N -0.786 108.073 108.800 0.098 0.000 2.176 68 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 68 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 68 G C -0.094 174.772 174.900 -0.056 0.000 0.979 68 G CA 0.586 45.700 45.100 0.024 0.000 0.641 68 G HN 0.980 nan 8.290 nan 0.000 0.530 69 H N 0.971 120.042 119.070 0.002 0.000 2.488 69 H HA 0.342 4.899 4.556 0.001 0.000 0.322 69 H C 0.104 175.433 175.328 0.002 0.000 1.078 69 H CA -0.466 55.583 56.048 0.002 0.000 1.260 69 H CB 1.046 30.809 29.762 0.003 0.000 1.425 69 H HN 0.188 nan 8.280 nan 0.000 0.471 70 K N 2.025 122.468 120.400 0.072 0.000 2.276 70 K HA 0.505 4.826 4.320 0.001 0.000 0.283 70 K C -0.367 176.266 176.600 0.056 0.000 1.044 70 K CA -0.401 55.913 56.287 0.046 0.000 0.944 70 K CB 1.244 33.754 32.500 0.017 0.000 1.012 70 K HN 0.554 nan 8.250 nan 0.000 0.472 71 A N 3.703 126.549 122.820 0.043 0.000 2.413 71 A HA 0.753 5.074 4.320 0.001 0.000 0.307 71 A C -0.790 176.810 177.584 0.028 0.000 1.087 71 A CA -0.875 51.184 52.037 0.036 0.000 0.750 71 A CB 0.910 19.930 19.000 0.033 0.000 1.296 71 A HN 0.708 nan 8.150 nan 0.000 0.423 72 I N 1.310 121.897 120.570 0.027 0.000 2.497 72 I HA 0.628 4.799 4.170 0.001 0.000 0.284 72 I C 0.392 176.528 176.117 0.031 0.000 1.060 72 I CA -0.144 61.173 61.300 0.027 0.000 1.071 72 I CB 1.901 39.917 38.000 0.026 0.000 1.216 72 I HN 0.937 nan 8.210 nan 0.000 0.442 73 G N 3.276 112.098 108.800 0.036 0.000 2.494 73 G HA2 0.364 4.324 3.960 0.001 0.000 0.308 73 G HA3 0.364 4.324 3.960 0.001 0.000 0.308 73 G C -1.233 173.700 174.900 0.054 0.000 1.263 73 G CA -0.426 44.698 45.100 0.041 0.000 0.840 73 G HN 0.268 nan 8.290 nan 0.000 0.479 74 T N 0.486 115.073 114.554 0.055 0.000 2.851 74 T HA 0.509 4.860 4.350 0.001 0.000 0.298 74 T C -0.284 174.460 174.700 0.073 0.000 0.977 74 T CA 0.070 62.214 62.100 0.073 0.000 1.126 74 T CB 1.231 70.136 68.868 0.062 0.000 0.916 74 T HN 0.517 nan 8.240 nan 0.000 0.529 75 V N 5.313 125.291 119.914 0.108 0.000 2.531 75 V HA 0.428 4.548 4.120 0.001 0.000 0.301 75 V C -0.234 175.950 176.094 0.149 0.000 1.034 75 V CA -0.893 61.464 62.300 0.095 0.000 0.865 75 V CB 1.589 33.449 31.823 0.061 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 5.030 126.310 121.223 0.097 0.000 2.309 76 L HA 0.705 5.045 4.340 0.001 0.000 0.282 76 L C -0.610 176.302 176.870 0.070 0.000 1.036 76 L CA -0.811 54.086 54.840 0.095 0.000 0.806 76 L CB 1.812 43.901 42.059 0.051 0.000 1.220 76 L HN 0.324 nan 8.230 nan 0.000 0.429 77 V N 1.981 121.941 119.914 0.077 0.000 2.448 77 V HA 0.934 5.055 4.120 0.001 0.000 0.295 77 V C 0.350 176.429 176.094 -0.026 0.000 1.025 77 V CA -0.172 62.139 62.300 0.018 0.000 0.859 77 V CB 1.316 33.157 31.823 0.029 0.000 0.988 77 V HN 1.030 nan 8.190 nan 0.000 0.431 78 G N 5.242 114.023 108.800 -0.032 0.000 2.341 78 G HA2 0.394 4.355 3.960 0.001 0.000 0.299 78 G HA3 0.394 4.355 3.960 0.001 0.000 0.299 78 G C -3.079 171.804 174.900 -0.028 0.000 1.274 78 G CA -0.449 44.630 45.100 -0.036 0.000 0.853 78 G HN 0.386 nan 8.290 nan 0.000 0.493 79 P HA 0.177 nan 4.420 nan 0.000 0.228 79 P C 0.407 177.695 177.300 -0.019 0.000 1.748 79 P CA 0.278 63.367 63.100 -0.019 0.000 0.909 79 P CB -0.305 31.388 31.700 -0.012 0.000 1.882 80 T N 2.134 116.674 114.554 -0.023 0.000 2.919 80 T HA 0.153 4.504 4.350 0.001 0.000 0.302 80 T C -0.927 173.760 174.700 -0.023 0.000 1.031 80 T CA -1.463 60.622 62.100 -0.025 0.000 1.127 80 T CB 0.392 69.245 68.868 -0.026 0.000 0.952 80 T HN 0.080 nan 8.240 nan 0.000 0.540 81 P HA 0.041 nan 4.420 nan 0.000 0.220 81 P C 0.195 177.483 177.300 -0.018 0.000 1.148 81 P CA 0.790 63.878 63.100 -0.019 0.000 0.803 81 P CB -0.199 31.489 31.700 -0.020 0.000 0.782 82 V N -5.012 114.890 119.914 -0.020 0.000 3.178 82 V HA 0.483 4.603 4.120 0.001 0.000 0.302 82 V C -0.962 175.120 176.094 -0.020 0.000 1.262 82 V CA -1.511 60.778 62.300 -0.019 0.000 1.030 82 V CB 1.511 33.324 31.823 -0.017 0.000 1.074 82 V HN -0.256 nan 8.190 nan 0.000 0.438 83 N N 3.147 121.835 118.700 -0.019 0.000 2.447 83 N HA 0.438 5.178 4.740 0.001 0.000 0.263 83 N C -0.306 175.193 175.510 -0.018 0.000 1.226 83 N CA 0.336 53.375 53.050 -0.019 0.000 0.906 83 N CB 0.655 39.130 38.487 -0.019 0.000 1.060 83 N HN 0.948 nan 8.380 nan 0.000 0.468 84 I N -0.837 119.722 120.570 -0.018 0.000 2.545 84 I HA 0.481 4.652 4.170 0.001 0.000 0.292 84 I C -0.784 175.324 176.117 -0.014 0.000 1.040 84 I CA -1.006 60.283 61.300 -0.017 0.000 1.068 84 I CB 1.773 39.760 38.000 -0.021 0.000 1.251 84 I HN 0.035 nan 8.210 nan 0.000 0.424 85 I N 5.247 125.809 120.570 -0.013 0.000 2.304 85 I HA 0.479 4.649 4.170 0.001 0.000 0.291 85 I C 0.930 177.040 176.117 -0.012 0.000 1.018 85 I CA 0.066 61.359 61.300 -0.010 0.000 1.260 85 I CB 0.525 38.519 38.000 -0.010 0.000 1.390 85 I HN 0.883 nan 8.210 nan 0.000 0.475 86 G N 5.704 114.499 108.800 -0.009 0.000 2.557 86 G HA2 0.396 4.357 3.960 0.001 0.000 0.302 86 G HA3 0.396 4.357 3.960 0.001 0.000 0.302 86 G C 0.850 175.746 174.900 -0.007 0.000 1.311 86 G CA -0.542 44.552 45.100 -0.010 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.107 120.602 120.500 -0.007 0.000 2.120 87 R HA -0.131 4.210 4.340 0.001 0.000 0.234 87 R C 2.427 178.727 176.300 0.000 0.000 1.123 87 R CA 1.414 57.511 56.100 -0.005 0.000 0.975 87 R CB -0.165 30.133 30.300 -0.004 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.272 119.975 118.700 0.004 0.000 2.149 88 N HA -0.200 4.540 4.740 0.001 0.000 0.188 88 N C 1.548 177.065 175.510 0.011 0.000 1.019 88 N CA 1.533 54.589 53.050 0.010 0.000 0.857 88 N CB -0.296 38.200 38.487 0.015 0.000 0.997 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.229 120.999 121.223 0.008 0.000 2.357 89 L HA 0.209 4.549 4.340 0.001 0.000 0.211 89 L C 2.494 179.364 176.870 0.001 0.000 1.075 89 L CA 0.009 54.855 54.840 0.009 0.000 0.830 89 L CB -0.198 41.867 42.059 0.010 0.000 0.996 89 L HN -0.005 nan 8.230 nan 0.000 0.467 90 L N 0.353 121.572 121.223 -0.007 0.000 2.042 90 L HA -0.216 4.125 4.340 0.001 0.000 0.210 90 L C 2.864 179.724 176.870 -0.017 0.000 1.076 90 L CA 2.090 56.919 54.840 -0.018 0.000 0.749 90 L CB -1.003 41.045 42.059 -0.019 0.000 0.893 90 L HN 0.467 nan 8.230 nan 0.000 0.432 91 T N -3.440 111.110 114.554 -0.007 0.000 2.788 91 T HA -0.236 4.115 4.350 0.001 0.000 0.268 91 T C 1.772 176.473 174.700 0.002 0.000 1.044 91 T CA 1.059 63.157 62.100 -0.003 0.000 1.139 91 T CB -0.312 68.557 68.868 0.002 0.000 0.867 91 T HN 0.376 nan 8.240 nan 0.000 0.454 92 Q N 1.009 120.814 119.800 0.008 0.000 2.124 92 Q HA 0.023 4.364 4.340 0.001 0.000 0.202 92 Q C 2.414 178.431 176.000 0.027 0.000 0.977 92 Q CA 1.597 57.412 55.803 0.019 0.000 0.850 92 Q CB -0.473 28.279 28.738 0.024 0.000 0.901 92 Q HN 0.865 nan 8.270 nan 0.000 0.429 93 I N -3.692 116.886 120.570 0.013 0.000 3.684 93 I HA 0.308 4.479 4.170 0.001 0.000 0.304 93 I C 0.833 176.922 176.117 -0.047 0.000 1.278 93 I CA 0.589 61.892 61.300 0.006 0.000 1.272 93 I CB -0.152 37.824 38.000 -0.040 0.000 1.029 93 I HN 0.160 nan 8.210 nan 0.000 0.458 94 G N 1.340 110.125 108.800 -0.025 0.000 2.160 94 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 94 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 94 G C 0.207 175.077 174.900 -0.051 0.000 1.022 94 G CA 0.064 45.149 45.100 -0.026 0.000 0.741 94 G HN 0.600 nan 8.290 nan 0.000 0.508 95 C N 2.021 121.285 119.300 -0.060 0.000 2.585 95 C HA 0.802 5.263 4.460 0.001 0.000 0.406 95 C C 1.163 176.134 174.990 -0.033 0.000 1.312 95 C CA 0.777 59.759 59.018 -0.060 0.000 1.924 95 C CB -0.419 27.283 27.740 -0.063 0.000 2.578 95 C HN 1.096 nan 8.230 nan 0.000 0.580 96 T N 4.587 119.125 114.554 -0.026 0.000 2.906 96 T HA 0.610 4.960 4.350 0.001 0.000 0.295 96 T C -0.821 173.879 174.700 0.001 0.000 1.075 96 T CA -0.815 61.278 62.100 -0.011 0.000 1.005 96 T CB 0.978 69.838 68.868 -0.012 0.000 1.136 96 T HN 0.597 nan 8.240 nan 0.000 0.498 97 L N 2.194 123.430 121.223 0.022 0.000 2.312 97 L HA 0.550 4.891 4.340 0.001 0.000 0.281 97 L C 0.139 177.055 176.870 0.075 0.000 1.070 97 L CA -0.795 54.080 54.840 0.059 0.000 0.805 97 L CB 0.827 42.941 42.059 0.092 0.000 1.174 97 L HN 0.682 nan 8.230 nan 0.000 0.434 98 N N 3.602 122.362 118.700 0.101 0.000 2.310 98 N HA 0.619 5.360 4.740 0.001 0.000 0.292 98 N C -1.222 174.394 175.510 0.177 0.000 1.049 98 N CA -0.357 52.724 53.050 0.052 0.000 0.849 98 N CB 2.812 41.300 38.487 0.002 0.000 1.532 98 N HN 0.397 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574