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 1kjh_1_B 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 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 0.770 120.577 119.800 0.012 0.000 2.331 2 Q HA 0.708 4.143 4.340 -1.508 0.000 0.267 2 Q C -1.378 174.635 176.000 0.020 0.000 1.006 2 Q CA -0.593 55.218 55.803 0.015 0.000 0.818 2 Q CB 1.025 29.778 28.738 0.025 0.000 1.276 2 Q HN 0.397 nan 8.270 nan 0.000 0.450 3 I N 3.875 124.453 120.570 0.014 0.000 2.362 3 I HA 0.300 3.565 4.170 -1.508 0.000 0.289 3 I C 0.441 176.570 176.117 0.021 0.000 0.994 3 I CA -0.726 60.585 61.300 0.018 0.000 1.158 3 I CB 1.849 39.850 38.000 0.002 0.000 1.315 3 I HN 0.713 nan 8.210 nan 0.000 0.451 4 T N 3.487 118.071 114.554 0.050 0.000 2.824 4 T HA 0.513 3.958 4.350 -1.508 0.000 0.277 4 T C 0.402 175.092 174.700 -0.015 0.000 0.975 4 T CA -0.627 61.500 62.100 0.045 0.000 0.966 4 T CB 1.313 70.294 68.868 0.188 0.000 1.054 4 T HN 0.480 nan 8.240 nan 0.000 0.533 5 L N -0.445 120.679 121.223 -0.165 0.000 3.066 5 L HA 0.344 3.780 4.340 -1.508 0.000 0.265 5 L C 0.922 177.642 176.870 -0.249 0.000 1.232 5 L CA -0.562 54.157 54.840 -0.202 0.000 1.031 5 L CB -0.207 41.709 42.059 -0.239 0.000 1.379 5 L HN 0.741 nan 8.230 nan 0.000 0.563 6 W N 1.413 122.706 121.300 -0.012 0.000 2.425 6 W HA -0.016 3.740 4.660 -1.506 0.000 0.277 6 W C 1.486 177.998 176.519 -0.012 0.000 1.231 6 W CA 0.608 57.946 57.345 -0.012 0.000 1.248 6 W CB 0.001 29.456 29.460 -0.009 0.000 1.117 6 W HN 0.052 nan 8.180 nan 0.000 0.568 7 K N 0.802 121.298 120.400 0.160 0.000 2.350 7 K HA 0.568 3.984 4.320 -1.508 0.000 0.241 7 K C -0.242 176.379 176.600 0.035 0.000 0.994 7 K CA -1.102 55.240 56.287 0.091 0.000 0.839 7 K CB 0.515 33.070 32.500 0.091 0.000 1.244 7 K HN -0.042 nan 8.250 nan 0.000 0.443 8 R N 2.162 122.674 120.500 0.019 0.000 2.538 8 R HA 0.092 3.528 4.340 -1.508 0.000 0.282 8 R C -1.853 174.448 176.300 0.001 0.000 1.009 8 R CA -1.158 54.941 56.100 -0.001 0.000 1.063 8 R CB 0.437 30.736 30.300 -0.002 0.000 0.945 8 R HN 0.517 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.249 9 P C -0.777 176.519 177.300 -0.007 0.000 1.737 9 P CA 0.281 63.377 63.100 -0.008 0.000 1.128 9 P CB 0.084 31.773 31.700 -0.019 0.000 1.942 10 L N 3.337 124.560 121.223 -0.001 0.000 2.292 10 L HA 0.468 3.904 4.340 -1.508 0.000 0.284 10 L C 0.856 177.726 176.870 0.000 0.000 1.065 10 L CA -0.813 54.026 54.840 -0.002 0.000 0.806 10 L CB 1.620 43.680 42.059 0.001 0.000 1.175 10 L HN 0.123 nan 8.230 nan 0.000 0.431 11 V N -0.498 119.414 119.914 -0.003 0.000 3.102 11 V HA 0.626 3.842 4.120 -1.508 0.000 0.312 11 V C -0.125 175.969 176.094 0.001 0.000 1.135 11 V CA -0.592 61.708 62.300 -0.000 0.000 1.022 11 V CB 2.008 33.829 31.823 -0.004 0.000 1.056 11 V HN 0.613 nan 8.190 nan 0.000 0.436 12 T N 4.178 118.735 114.554 0.005 0.000 2.806 12 T HA 0.695 4.141 4.350 -1.508 0.000 0.290 12 T C -0.038 174.666 174.700 0.007 0.000 0.966 12 T CA 0.037 62.139 62.100 0.004 0.000 1.060 12 T CB 0.549 69.421 68.868 0.007 0.000 0.927 12 T HN 0.930 nan 8.240 nan 0.000 0.485 13 I N 0.371 120.942 120.570 0.002 0.000 2.846 13 I HA 0.802 4.068 4.170 -1.508 0.000 0.307 13 I C -0.481 175.636 176.117 -0.001 0.000 1.053 13 I CA -1.496 59.805 61.300 0.003 0.000 1.050 13 I CB 2.231 40.230 38.000 -0.002 0.000 1.239 13 I HN 0.415 nan 8.210 nan 0.000 0.439 14 R N 4.644 125.144 120.500 -0.000 0.000 2.480 14 R HA 0.776 4.211 4.340 -1.508 0.000 0.306 14 R C -1.868 174.425 176.300 -0.011 0.000 0.958 14 R CA -0.664 55.432 56.100 -0.006 0.000 0.861 14 R CB 1.883 32.182 30.300 -0.001 0.000 1.171 14 R HN 0.926 nan 8.270 nan 0.000 0.445 15 I N 3.479 124.036 120.570 -0.022 0.000 2.610 15 I HA 0.347 3.612 4.170 -1.508 0.000 0.289 15 I C 0.216 176.309 176.117 -0.041 0.000 1.163 15 I CA 0.051 61.331 61.300 -0.033 0.000 1.044 15 I CB 1.922 39.895 38.000 -0.045 0.000 1.251 15 I HN 0.918 nan 8.210 nan 0.000 0.424 16 G N 4.743 113.520 108.800 -0.038 0.000 2.305 16 G HA2 -0.145 2.911 3.960 -1.508 0.000 0.287 16 G HA3 -0.145 2.911 3.960 -1.508 0.000 0.287 16 G C 1.030 175.913 174.900 -0.028 0.000 1.036 16 G CA 0.504 45.581 45.100 -0.038 0.000 0.887 16 G HN 2.083 nan 8.290 nan 0.000 0.505 17 G N -2.041 106.747 108.800 -0.020 0.000 2.168 17 G HA2 -0.261 2.794 3.960 -1.508 0.000 0.263 17 G HA3 -0.261 2.795 3.960 -1.508 0.000 0.263 17 G C 0.198 175.088 174.900 -0.016 0.000 0.977 17 G CA 1.167 46.258 45.100 -0.015 0.000 0.659 17 G HN 1.204 nan 8.290 nan 0.000 0.533 18 Q N -0.584 119.203 119.800 -0.022 0.000 2.337 18 Q HA 0.677 4.112 4.340 -1.508 0.000 0.266 18 Q C -0.025 175.963 176.000 -0.019 0.000 1.023 18 Q CA -0.773 55.018 55.803 -0.021 0.000 0.829 18 Q CB 1.987 30.708 28.738 -0.028 0.000 1.306 18 Q HN 0.321 nan 8.270 nan 0.000 0.449 19 L N 2.557 123.771 121.223 -0.014 0.000 2.292 19 L HA 0.508 3.943 4.340 -1.508 0.000 0.284 19 L C -0.132 176.730 176.870 -0.013 0.000 1.065 19 L CA -0.191 54.642 54.840 -0.011 0.000 0.806 19 L CB 0.667 42.722 42.059 -0.006 0.000 1.175 19 L HN 0.417 nan 8.230 nan 0.000 0.431 20 K N 2.230 122.623 120.400 -0.012 0.000 2.512 20 K HA 0.369 3.784 4.320 -1.508 0.000 0.263 20 K C -1.246 175.348 176.600 -0.010 0.000 0.966 20 K CA -0.886 55.393 56.287 -0.014 0.000 0.851 20 K CB 2.905 35.393 32.500 -0.020 0.000 1.395 20 K HN 0.457 nan 8.250 nan 0.000 0.440 21 E N 1.146 121.340 120.200 -0.009 0.000 2.227 21 E HA 0.499 3.944 4.350 -1.508 0.000 0.282 21 E C -1.489 175.106 176.600 -0.009 0.000 1.015 21 E CA -0.484 55.912 56.400 -0.007 0.000 0.823 21 E CB 1.250 30.947 29.700 -0.005 0.000 1.081 21 E HN 0.616 nan 8.360 nan 0.000 0.396 22 A N 4.130 126.945 122.820 -0.008 0.000 2.498 22 A HA 0.490 3.905 4.320 -1.508 0.000 0.298 22 A C -1.604 175.974 177.584 -0.010 0.000 1.075 22 A CA -0.790 51.241 52.037 -0.010 0.000 0.714 22 A CB 1.303 20.296 19.000 -0.011 0.000 1.299 22 A HN 0.592 nan 8.150 nan 0.000 0.407 23 L N 2.039 123.255 121.223 -0.012 0.000 2.276 23 L HA 0.504 3.939 4.340 -1.508 0.000 0.286 23 L C -0.679 176.181 176.870 -0.017 0.000 1.061 23 L CA -0.186 54.645 54.840 -0.014 0.000 0.807 23 L CB 0.553 42.603 42.059 -0.016 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.740 126.952 121.223 -0.019 0.000 2.385 24 L HA 0.241 3.677 4.340 -1.508 0.000 0.281 24 L C 0.134 176.990 176.870 -0.024 0.000 1.106 24 L CA 0.232 55.059 54.840 -0.021 0.000 0.856 24 L CB -0.157 41.888 42.059 -0.025 0.000 1.186 24 L HN 0.722 nan 8.230 nan 0.000 0.453 25 N N 1.509 120.196 118.700 -0.022 0.000 2.626 25 N HA 0.105 3.940 4.740 -1.508 0.000 0.242 25 N C 1.099 176.595 175.510 -0.022 0.000 1.005 25 N CA -0.272 52.764 53.050 -0.024 0.000 0.905 25 N CB 1.060 39.533 38.487 -0.023 0.000 1.128 25 N HN 0.619 nan 8.380 nan 0.000 0.512 26 T N -0.485 114.055 114.554 -0.024 0.000 3.072 26 T HA -0.006 3.439 4.350 -1.508 0.000 0.266 26 T C 1.498 176.185 174.700 -0.021 0.000 1.127 26 T CA 0.543 62.631 62.100 -0.020 0.000 1.107 26 T CB 0.003 68.859 68.868 -0.019 0.000 0.910 26 T HN 0.416 nan 8.240 nan 0.000 0.513 27 G N 0.397 109.181 108.800 -0.026 0.000 3.314 27 G HA2 0.563 3.619 3.960 -1.508 0.000 0.238 27 G HA3 0.563 3.619 3.960 -1.508 0.000 0.238 27 G C 0.210 175.094 174.900 -0.027 0.000 1.184 27 G CA -0.043 45.040 45.100 -0.028 0.000 0.806 27 G HN 0.806 nan 8.290 nan 0.000 0.536 28 A N 0.040 122.847 122.820 -0.022 0.000 2.343 28 A HA 0.574 3.990 4.320 -1.508 0.000 0.308 28 A C 0.432 178.010 177.584 -0.011 0.000 1.092 28 A CA -0.531 51.495 52.037 -0.019 0.000 0.751 28 A CB 1.279 20.268 19.000 -0.018 0.000 1.203 28 A HN 0.010 nan 8.150 nan 0.000 0.452 29 D N 0.806 121.201 120.400 -0.008 0.000 2.117 29 D HA -0.034 3.701 4.640 -1.508 0.000 0.198 29 D C 0.056 176.359 176.300 0.005 0.000 0.982 29 D CA 1.554 55.553 54.000 -0.000 0.000 0.828 29 D CB 0.276 41.078 40.800 0.003 0.000 0.967 29 D HN 0.651 nan 8.370 nan 0.000 0.464 30 D N -0.487 119.917 120.400 0.006 0.000 2.467 30 D HA 0.268 4.003 4.640 -1.508 0.000 0.245 30 D C -0.337 175.969 176.300 0.010 0.000 1.038 30 D CA -0.339 53.669 54.000 0.013 0.000 1.038 30 D CB 1.444 42.258 40.800 0.023 0.000 1.278 30 D HN -0.255 nan 8.370 nan 0.000 0.564 31 T N 0.566 115.129 114.554 0.016 0.000 2.767 31 T HA 0.443 3.889 4.350 -1.508 0.000 0.284 31 T C -0.207 174.502 174.700 0.015 0.000 0.973 31 T CA -0.483 61.624 62.100 0.012 0.000 0.996 31 T CB 0.906 69.782 68.868 0.014 0.000 0.927 31 T HN 0.039 nan 8.240 nan 0.000 0.456 32 V N 5.590 125.507 119.914 0.006 0.000 2.483 32 V HA 0.522 3.737 4.120 -1.508 0.000 0.297 32 V C -0.349 175.742 176.094 -0.005 0.000 1.027 32 V CA -0.846 61.458 62.300 0.005 0.000 0.855 32 V CB 1.456 33.280 31.823 0.002 0.000 0.995 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.754 123.971 121.223 -0.010 0.000 2.319 33 L HA 0.617 4.052 4.340 -1.508 0.000 0.267 33 L C 0.389 177.242 176.870 -0.028 0.000 1.011 33 L CA -0.861 53.965 54.840 -0.023 0.000 0.818 33 L CB 2.049 44.087 42.059 -0.036 0.000 1.316 33 L HN 0.568 nan 8.230 nan 0.000 0.432 34 E N 0.923 121.104 120.200 -0.031 0.000 2.422 34 E HA 0.019 3.464 4.350 -1.508 0.000 0.260 34 E C -0.525 176.048 176.600 -0.045 0.000 1.108 34 E CA -0.442 55.938 56.400 -0.033 0.000 0.943 34 E CB 0.457 30.139 29.700 -0.029 0.000 0.961 34 E HN 0.330 nan 8.360 nan 0.000 0.443 35 E N 1.981 122.154 120.200 -0.045 0.000 2.765 35 E HA -0.081 3.365 4.350 -1.508 0.000 0.256 35 E C 0.008 176.570 176.600 -0.064 0.000 0.935 35 E CA 1.096 57.461 56.400 -0.058 0.000 0.954 35 E CB 0.004 29.674 29.700 -0.050 0.000 0.908 35 E HN 0.413 nan 8.360 nan 0.000 0.500 36 M N 0.656 120.205 119.600 -0.085 0.000 2.660 36 M HA 0.342 3.917 4.480 -1.508 0.000 0.281 36 M C -1.652 174.576 176.300 -0.120 0.000 1.131 36 M CA -0.857 54.388 55.300 -0.092 0.000 0.858 36 M CB 1.357 33.898 32.600 -0.098 0.000 1.732 36 M HN -0.052 nan 8.290 nan 0.000 0.516 37 N N 2.106 120.750 118.700 -0.093 0.000 2.444 37 N HA 0.726 4.561 4.740 -1.508 0.000 0.271 37 N C -1.477 173.948 175.510 -0.141 0.000 1.069 37 N CA -0.221 52.782 53.050 -0.079 0.000 0.965 37 N CB 1.276 39.755 38.487 -0.014 0.000 1.092 37 N HN 0.507 nan 8.380 nan 0.000 0.476 38 L N 2.735 123.810 121.223 -0.247 0.000 2.341 38 L HA 0.645 4.080 4.340 -1.508 0.000 0.267 38 L C -2.112 174.724 176.870 -0.056 0.000 1.009 38 L CA -2.047 52.585 54.840 -0.347 0.000 0.819 38 L CB 1.804 43.301 42.059 -0.936 0.000 1.323 38 L HN 0.303 nan 8.230 nan 0.000 0.425 39 P HA 0.437 nan 4.420 nan 0.000 0.274 39 P C -0.249 177.188 177.300 0.229 0.000 1.231 39 P CA 0.108 63.277 63.100 0.115 0.000 0.790 39 P CB 0.919 32.654 31.700 0.058 0.000 0.951 40 G N -1.220 107.719 108.800 0.232 0.000 2.662 40 G HA2 0.321 3.377 3.960 -1.508 0.000 0.686 40 G HA3 0.321 3.377 3.960 -1.508 0.000 0.686 40 G C -0.441 174.624 174.900 0.275 0.000 1.271 40 G CA -0.420 44.821 45.100 0.234 0.000 0.816 40 G HN 0.613 nan 8.290 nan 0.000 0.608 41 K N 0.667 121.140 120.400 0.122 0.000 2.180 41 K HA 0.756 4.171 4.320 -1.508 0.000 0.251 41 K C 0.557 177.122 176.600 -0.059 0.000 1.014 41 K CA 0.835 57.111 56.287 -0.018 0.000 0.913 41 K CB 0.594 33.033 32.500 -0.101 0.000 1.008 41 K HN 2.000 nan 8.250 nan 0.000 0.490 42 W N -2.644 118.477 121.300 -0.297 0.000 3.118 42 W HA 0.703 4.451 4.660 -1.519 0.000 0.328 42 W C -0.578 175.785 176.519 -0.260 0.000 1.239 42 W CA -0.732 56.322 57.345 -0.486 0.000 1.176 42 W CB 0.433 29.286 29.460 -1.012 0.000 1.433 42 W HN 0.879 nan 8.180 nan 0.000 0.562 43 K N 1.621 122.064 120.400 0.072 0.000 2.316 43 K HA 0.753 4.169 4.320 -1.508 0.000 0.251 43 K C -3.112 173.639 176.600 0.251 0.000 0.934 43 K CA -1.647 54.651 56.287 0.018 0.000 0.802 43 K CB 1.222 33.709 32.500 -0.022 0.000 1.171 43 K HN 0.288 nan 8.250 nan 0.000 0.426 44 P HA 0.478 nan 4.420 nan 0.000 0.271 44 P C -0.479 176.900 177.300 0.131 0.000 1.216 44 P CA -0.103 63.149 63.100 0.253 0.000 0.776 44 P CB 1.107 32.919 31.700 0.187 0.000 0.881 45 K N 1.485 121.954 120.400 0.115 0.000 2.555 45 K HA 0.751 4.167 4.320 -1.508 0.000 0.279 45 K C -1.253 175.401 176.600 0.089 0.000 0.986 45 K CA -0.621 55.718 56.287 0.086 0.000 0.880 45 K CB 1.424 33.974 32.500 0.084 0.000 1.474 45 K HN 0.453 nan 8.250 nan 0.000 0.433 46 M N 2.383 122.043 119.600 0.100 0.000 2.326 46 M HA 0.655 4.230 4.480 -1.508 0.000 0.306 46 M C -0.608 175.843 176.300 0.252 0.000 1.054 46 M CA -1.022 54.373 55.300 0.158 0.000 0.922 46 M CB 1.387 34.041 32.600 0.090 0.000 1.632 46 M HN 0.801 nan 8.290 nan 0.000 0.436 47 I N -0.788 119.938 120.570 0.260 0.000 2.934 47 I HA 1.087 4.352 4.170 -1.508 0.000 0.306 47 I C -0.499 175.628 176.117 0.017 0.000 1.110 47 I CA -0.696 60.702 61.300 0.162 0.000 1.019 47 I CB 2.490 40.528 38.000 0.064 0.000 1.227 47 I HN 0.680 nan 8.210 nan 0.000 0.434 48 G N 0.929 109.565 108.800 -0.273 0.000 2.866 48 G HA2 0.861 3.916 3.960 -1.508 0.000 0.289 48 G HA3 0.861 3.916 3.960 -1.508 0.000 0.289 48 G C -0.914 173.779 174.900 -0.345 0.000 1.396 48 G CA -0.470 44.292 45.100 -0.564 0.000 0.848 48 G HN 1.225 nan 8.290 nan 0.000 0.515 49 G N -1.461 107.144 108.800 -0.325 0.000 2.474 49 G HA2 0.397 3.453 3.960 -1.508 0.000 0.234 49 G HA3 0.397 3.453 3.960 -1.508 0.000 0.234 49 G C -1.022 173.781 174.900 -0.161 0.000 1.204 49 G CA -0.811 44.173 45.100 -0.193 0.000 0.939 49 G HN 0.730 nan 8.290 nan 0.000 0.491 50 I N 2.063 122.571 120.570 -0.103 0.000 2.668 50 I HA 0.317 3.582 4.170 -1.508 0.000 0.285 50 I C 1.578 177.653 176.117 -0.068 0.000 1.168 50 I CA 2.011 63.265 61.300 -0.076 0.000 1.424 50 I CB 0.649 38.617 38.000 -0.054 0.000 1.377 50 I HN 1.433 nan 8.210 nan 0.000 0.560 51 G N 3.723 112.490 108.800 -0.055 0.000 2.232 51 G HA2 -0.033 3.023 3.960 -1.508 0.000 0.226 51 G HA3 -0.033 3.023 3.960 -1.508 0.000 0.226 51 G C 0.478 175.362 174.900 -0.027 0.000 0.996 51 G CA -0.180 44.900 45.100 -0.033 0.000 0.626 51 G HN 1.514 nan 8.290 nan 0.000 0.509 52 G N -1.251 107.503 108.800 -0.077 0.000 2.306 52 G HA2 0.419 3.474 3.960 -1.508 0.000 0.262 52 G HA3 0.419 3.474 3.960 -1.508 0.000 0.262 52 G C -0.478 174.325 174.900 -0.161 0.000 1.263 52 G CA -0.148 44.922 45.100 -0.051 0.000 1.088 52 G HN 1.046 nan 8.290 nan 0.000 0.489 53 F N 0.703 120.655 119.950 0.003 0.000 2.408 53 F HA 0.842 5.375 4.527 0.010 0.000 0.325 53 F C 1.133 176.935 175.800 0.004 0.000 1.082 53 F CA -0.112 57.890 58.000 0.004 0.000 1.032 53 F CB 1.604 40.608 39.000 0.006 0.000 1.259 53 F HN 0.654 nan 8.300 nan 0.000 0.503 54 I N -2.141 118.553 120.570 0.207 0.000 2.994 54 I HA 0.815 4.081 4.170 -1.508 0.000 0.306 54 I C -0.884 175.304 176.117 0.119 0.000 1.195 54 I CA -1.301 60.069 61.300 0.117 0.000 1.001 54 I CB 1.594 39.627 38.000 0.056 0.000 1.244 54 I HN 0.495 nan 8.210 nan 0.000 0.437 55 K N 3.545 123.991 120.400 0.077 0.000 2.183 55 K HA 0.811 4.227 4.320 -1.508 0.000 0.274 55 K C -0.554 176.070 176.600 0.040 0.000 1.009 55 K CA -0.092 56.234 56.287 0.065 0.000 0.888 55 K CB 1.178 33.709 32.500 0.052 0.000 1.078 55 K HN 1.090 nan 8.250 nan 0.000 0.459 56 V N -1.576 118.365 119.914 0.044 0.000 3.141 56 V HA 0.744 3.960 4.120 -1.508 0.000 0.312 56 V C -0.523 175.573 176.094 0.003 0.000 1.157 56 V CA -1.456 60.852 62.300 0.013 0.000 1.041 56 V CB 2.021 33.865 31.823 0.034 0.000 1.071 56 V HN 0.821 nan 8.190 nan 0.000 0.441 57 R N 1.392 121.852 120.500 -0.066 0.000 2.338 57 R HA 0.501 3.936 4.340 -1.508 0.000 0.317 57 R C -0.730 175.577 176.300 0.012 0.000 0.968 57 R CA -0.438 55.584 56.100 -0.130 0.000 0.849 57 R CB 1.861 31.775 30.300 -0.643 0.000 1.128 57 R HN 0.884 nan 8.270 nan 0.000 0.448 58 Q N 3.349 123.186 119.800 0.063 0.000 2.303 58 Q HA 0.226 3.661 4.340 -1.508 0.000 0.257 58 Q C -1.433 174.565 176.000 -0.002 0.000 0.941 58 Q CA -0.458 55.391 55.803 0.078 0.000 0.931 58 Q CB 0.786 29.572 28.738 0.081 0.000 1.215 58 Q HN 0.509 nan 8.270 nan 0.000 0.437 59 Y N 2.139 122.505 120.300 0.110 0.000 2.377 59 Y HA 0.341 3.986 4.550 -1.508 0.000 0.339 59 Y C -0.155 175.789 175.900 0.074 0.000 1.011 59 Y CA -0.743 57.423 58.100 0.111 0.000 1.093 59 Y CB 1.625 40.133 38.460 0.081 0.000 1.201 59 Y HN 0.584 nan 8.280 nan 0.000 0.455 60 D N 1.998 122.517 120.400 0.198 0.000 2.268 60 D HA 0.183 3.918 4.640 -1.508 0.000 0.249 60 D C -0.477 175.892 176.300 0.115 0.000 1.008 60 D CA -0.403 53.672 54.000 0.126 0.000 0.939 60 D CB 1.351 42.200 40.800 0.081 0.000 1.170 60 D HN 0.591 nan 8.370 nan 0.000 0.468 61 Q N 0.093 119.941 119.800 0.080 0.000 2.439 61 Q HA -0.178 3.257 4.340 -1.508 0.000 0.325 61 Q C -0.412 175.626 176.000 0.063 0.000 1.372 61 Q CA 0.445 56.286 55.803 0.062 0.000 0.909 61 Q CB -0.988 27.782 28.738 0.053 0.000 1.167 61 Q HN 0.352 nan 8.270 nan 0.000 0.418 62 I N 0.992 121.600 120.570 0.064 0.000 2.331 62 I HA 0.300 3.565 4.170 -1.508 0.000 0.292 62 I C -1.994 174.137 176.117 0.024 0.000 0.998 62 I CA -2.551 58.775 61.300 0.043 0.000 1.267 62 I CB 0.841 38.861 38.000 0.032 0.000 1.386 62 I HN -0.081 nan 8.210 nan 0.000 0.476 63 P HA 0.279 nan 4.420 nan 0.000 0.282 63 P C -0.784 176.519 177.300 0.005 0.000 1.262 63 P CA -0.149 62.958 63.100 0.012 0.000 0.773 63 P CB 0.986 32.692 31.700 0.010 0.000 0.879 64 V N 2.975 122.896 119.914 0.010 0.000 2.709 64 V HA 0.367 3.582 4.120 -1.508 0.000 0.308 64 V C -0.120 175.985 176.094 0.018 0.000 1.062 64 V CA -0.665 61.639 62.300 0.007 0.000 0.901 64 V CB 2.216 34.042 31.823 0.006 0.000 1.003 64 V HN 0.456 nan 8.190 nan 0.000 0.425 65 E N 3.827 124.037 120.200 0.017 0.000 2.133 65 E HA 0.600 4.045 4.350 -1.508 0.000 0.274 65 E C -1.399 175.223 176.600 0.037 0.000 0.930 65 E CA -0.538 55.880 56.400 0.030 0.000 0.770 65 E CB 1.294 31.006 29.700 0.021 0.000 1.104 65 E HN 0.646 nan 8.360 nan 0.000 0.403 66 I N 4.487 125.093 120.570 0.060 0.000 2.390 66 I HA 0.181 3.447 4.170 -1.508 0.000 0.283 66 I C -0.072 176.094 176.117 0.081 0.000 1.016 66 I CA -0.785 60.544 61.300 0.048 0.000 1.151 66 I CB 1.243 39.257 38.000 0.024 0.000 1.293 66 I HN 0.727 nan 8.210 nan 0.000 0.458 67 C N 5.610 124.949 119.300 0.064 0.000 4.235 67 C HA -0.173 3.382 4.460 -1.508 0.000 0.301 67 C C 1.667 176.762 174.990 0.174 0.000 1.409 67 C CA 0.870 59.940 59.018 0.087 0.000 2.024 67 C CB -2.356 25.416 27.740 0.054 0.000 1.286 67 C HN 1.293 nan 8.230 nan 0.000 0.746 68 G N -1.144 107.728 108.800 0.120 0.000 2.205 68 G HA2 -0.253 2.802 3.960 -1.508 0.000 0.261 68 G HA3 -0.253 2.802 3.960 -1.508 0.000 0.261 68 G C -0.261 174.663 174.900 0.040 0.000 0.980 68 G CA 0.712 45.857 45.100 0.075 0.000 0.632 68 G HN 0.854 nan 8.290 nan 0.000 0.533 69 H N 1.297 120.368 119.070 0.002 0.000 2.517 69 H HA 0.649 4.301 4.556 -1.508 0.000 0.317 69 H C 0.678 176.007 175.328 0.002 0.000 1.080 69 H CA 0.683 56.732 56.048 0.002 0.000 1.301 69 H CB 1.125 30.889 29.762 0.003 0.000 1.425 69 H HN 0.657 nan 8.280 nan 0.000 0.471 70 K N 1.540 121.984 120.400 0.072 0.000 2.174 70 K HA 0.808 4.223 4.320 -1.508 0.000 0.275 70 K C -0.275 176.357 176.600 0.054 0.000 1.015 70 K CA -0.198 56.117 56.287 0.046 0.000 0.933 70 K CB 0.857 33.366 32.500 0.015 0.000 1.025 70 K HN 0.821 nan 8.250 nan 0.000 0.463 71 A N 1.109 123.953 122.820 0.041 0.000 2.539 71 A HA 0.871 4.286 4.320 -1.508 0.000 0.296 71 A C -1.166 176.435 177.584 0.028 0.000 1.073 71 A CA -0.643 51.416 52.037 0.036 0.000 0.700 71 A CB 1.128 20.150 19.000 0.036 0.000 1.296 71 A HN 0.726 nan 8.150 nan 0.000 0.405 72 I N 1.324 121.910 120.570 0.027 0.000 2.529 72 I HA 0.620 3.886 4.170 -1.508 0.000 0.284 72 I C 0.376 176.512 176.117 0.031 0.000 1.088 72 I CA -0.127 61.190 61.300 0.028 0.000 1.062 72 I CB 1.948 39.964 38.000 0.026 0.000 1.218 72 I HN 0.977 nan 8.210 nan 0.000 0.442 73 G N 3.230 112.052 108.800 0.036 0.000 2.570 73 G HA2 0.395 3.450 3.960 -1.508 0.000 0.310 73 G HA3 0.395 3.450 3.960 -1.508 0.000 0.310 73 G C -1.202 173.731 174.900 0.054 0.000 1.266 73 G CA -0.410 44.714 45.100 0.041 0.000 0.825 73 G HN 0.259 nan 8.290 nan 0.000 0.483 74 T N 0.459 115.047 114.554 0.057 0.000 2.851 74 T HA 0.503 3.949 4.350 -1.508 0.000 0.298 74 T C -0.287 174.458 174.700 0.075 0.000 0.977 74 T CA 0.081 62.226 62.100 0.076 0.000 1.126 74 T CB 1.246 70.154 68.868 0.067 0.000 0.916 74 T HN 0.490 nan 8.240 nan 0.000 0.529 75 V N 5.170 125.148 119.914 0.107 0.000 2.531 75 V HA 0.433 3.648 4.120 -1.508 0.000 0.301 75 V C -0.229 175.949 176.094 0.141 0.000 1.034 75 V CA -0.892 61.461 62.300 0.089 0.000 0.865 75 V CB 1.636 33.488 31.823 0.048 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 4.949 126.229 121.223 0.095 0.000 2.322 76 L HA 0.720 4.155 4.340 -1.508 0.000 0.279 76 L C -0.642 176.271 176.870 0.070 0.000 1.036 76 L CA -0.823 54.077 54.840 0.100 0.000 0.807 76 L CB 1.846 43.944 42.059 0.064 0.000 1.226 76 L HN 0.328 nan 8.230 nan 0.000 0.433 77 V N 1.699 121.658 119.914 0.074 0.000 2.487 77 V HA 0.927 4.142 4.120 -1.508 0.000 0.298 77 V C 0.291 176.370 176.094 -0.024 0.000 1.028 77 V CA -0.256 62.051 62.300 0.012 0.000 0.860 77 V CB 1.405 33.234 31.823 0.011 0.000 0.991 77 V HN 1.001 nan 8.190 nan 0.000 0.427 78 G N 4.706 113.489 108.800 -0.028 0.000 2.488 78 G HA2 0.494 3.549 3.960 -1.508 0.000 0.301 78 G HA3 0.494 3.549 3.960 -1.508 0.000 0.301 78 G C -3.127 171.760 174.900 -0.022 0.000 1.339 78 G CA -0.634 44.448 45.100 -0.030 0.000 0.803 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.158 nan 4.420 nan 0.000 0.231 79 P C 0.195 177.490 177.300 -0.008 0.000 1.756 79 P CA 0.427 63.520 63.100 -0.011 0.000 0.990 79 P CB -0.209 31.488 31.700 -0.005 0.000 1.973 80 T N 2.071 116.618 114.554 -0.012 0.000 2.909 80 T HA 0.292 3.737 4.350 -1.508 0.000 0.289 80 T C -0.960 173.732 174.700 -0.013 0.000 1.005 80 T CA -1.999 60.093 62.100 -0.012 0.000 1.084 80 T CB 0.716 69.576 68.868 -0.013 0.000 0.975 80 T HN 0.084 nan 8.240 nan 0.000 0.509 81 P HA 0.061 nan 4.420 nan 0.000 0.223 81 P C 0.149 177.441 177.300 -0.013 0.000 1.151 81 P CA 0.669 63.761 63.100 -0.013 0.000 0.787 81 P CB -0.126 31.566 31.700 -0.013 0.000 0.788 82 V N -4.528 115.378 119.914 -0.015 0.000 3.120 82 V HA 0.482 3.697 4.120 -1.508 0.000 0.303 82 V C -0.979 175.106 176.094 -0.015 0.000 1.238 82 V CA -1.447 60.844 62.300 -0.014 0.000 1.008 82 V CB 1.618 33.433 31.823 -0.014 0.000 1.064 82 V HN -0.225 nan 8.190 nan 0.000 0.434 83 N N 2.135 120.826 118.700 -0.015 0.000 2.483 83 N HA 0.508 4.344 4.740 -1.508 0.000 0.264 83 N C -0.763 174.739 175.510 -0.015 0.000 1.197 83 N CA 0.281 53.322 53.050 -0.016 0.000 0.927 83 N CB 1.114 39.591 38.487 -0.017 0.000 1.065 83 N HN 0.736 nan 8.380 nan 0.000 0.461 84 I N 3.253 123.815 120.570 -0.013 0.000 2.436 84 I HA 0.287 3.552 4.170 -1.508 0.000 0.289 84 I C -0.284 175.827 176.117 -0.010 0.000 1.010 84 I CA -0.736 60.556 61.300 -0.013 0.000 1.098 84 I CB 1.680 39.672 38.000 -0.014 0.000 1.266 84 I HN 0.156 nan 8.210 nan 0.000 0.434 85 I N 5.545 126.109 120.570 -0.011 0.000 2.312 85 I HA 0.367 3.632 4.170 -1.508 0.000 0.290 85 I C 0.837 176.949 176.117 -0.009 0.000 1.008 85 I CA 0.028 61.324 61.300 -0.008 0.000 1.226 85 I CB 0.704 38.698 38.000 -0.010 0.000 1.371 85 I HN 0.604 nan 8.210 nan 0.000 0.468 86 G N 5.748 114.546 108.800 -0.004 0.000 2.557 86 G HA2 0.379 3.434 3.960 -1.508 0.000 0.302 86 G HA3 0.379 3.434 3.960 -1.508 0.000 0.302 86 G C 0.877 175.775 174.900 -0.002 0.000 1.311 86 G CA -0.531 44.566 45.100 -0.004 0.000 1.030 86 G HN 0.577 nan 8.290 nan 0.000 0.509 87 R N 0.153 120.651 120.500 -0.002 0.000 2.159 87 R HA -0.135 3.300 4.340 -1.508 0.000 0.237 87 R C 2.350 178.653 176.300 0.005 0.000 1.131 87 R CA 1.398 57.498 56.100 -0.000 0.000 0.982 87 R CB -0.169 30.131 30.300 0.000 0.000 0.868 87 R HN 0.701 nan 8.270 nan 0.000 0.453 88 N N 1.263 119.968 118.700 0.009 0.000 2.205 88 N HA -0.190 3.645 4.740 -1.508 0.000 0.186 88 N C 1.504 177.023 175.510 0.014 0.000 1.015 88 N CA 1.455 54.513 53.050 0.014 0.000 0.862 88 N CB -0.214 38.284 38.487 0.019 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.273 120.957 121.223 0.011 0.000 2.470 89 L HA 0.235 3.670 4.340 -1.508 0.000 0.219 89 L C 2.364 179.237 176.870 0.005 0.000 1.071 89 L CA -0.019 54.828 54.840 0.012 0.000 0.850 89 L CB -0.079 41.987 42.059 0.012 0.000 1.040 89 L HN -0.007 nan 8.230 nan 0.000 0.475 90 L N 0.229 121.451 121.223 -0.002 0.000 2.131 90 L HA -0.164 3.271 4.340 -1.508 0.000 0.210 90 L C 2.802 179.667 176.870 -0.008 0.000 1.092 90 L CA 1.897 56.731 54.840 -0.011 0.000 0.759 90 L CB -0.849 41.202 42.059 -0.013 0.000 0.903 90 L HN 0.437 nan 8.230 nan 0.000 0.435 91 T N -3.679 110.875 114.554 0.001 0.000 2.821 91 T HA -0.199 3.246 4.350 -1.508 0.000 0.267 91 T C 1.770 176.476 174.700 0.011 0.000 1.046 91 T CA 0.805 62.907 62.100 0.005 0.000 1.139 91 T CB -0.230 68.642 68.868 0.008 0.000 0.871 91 T HN 0.346 nan 8.240 nan 0.000 0.454 92 Q N 0.948 120.757 119.800 0.016 0.000 2.170 92 Q HA 0.052 3.487 4.340 -1.508 0.000 0.203 92 Q C 2.274 178.297 176.000 0.038 0.000 0.976 92 Q CA 1.418 57.237 55.803 0.026 0.000 0.858 92 Q CB -0.422 28.332 28.738 0.028 0.000 0.907 92 Q HN 0.855 nan 8.270 nan 0.000 0.433 93 I N -4.018 116.568 120.570 0.028 0.000 3.812 93 I HA 0.356 3.621 4.170 -1.508 0.000 0.320 93 I C 0.761 176.882 176.117 0.007 0.000 1.276 93 I CA 0.401 61.724 61.300 0.039 0.000 1.164 93 I CB -0.080 37.907 38.000 -0.021 0.000 1.009 93 I HN 0.108 nan 8.210 nan 0.000 0.431 94 G N 1.625 110.430 108.800 0.008 0.000 2.221 94 G HA2 -0.311 2.745 3.960 -1.508 0.000 0.265 94 G HA3 -0.311 2.745 3.960 -1.508 0.000 0.265 94 G C 0.171 175.058 174.900 -0.022 0.000 1.041 94 G CA 0.133 45.235 45.100 0.002 0.000 0.807 94 G HN 0.626 nan 8.290 nan 0.000 0.502 95 C N 1.794 121.074 119.300 -0.034 0.000 2.514 95 C HA 0.836 4.391 4.460 -1.508 0.000 0.392 95 C C 1.153 176.132 174.990 -0.019 0.000 1.294 95 C CA 0.688 59.682 59.018 -0.040 0.000 1.957 95 C CB -0.223 27.488 27.740 -0.047 0.000 2.541 95 C HN 1.120 nan 8.230 nan 0.000 0.569 96 T N 4.612 119.158 114.554 -0.014 0.000 2.906 96 T HA 0.598 4.044 4.350 -1.508 0.000 0.295 96 T C -0.869 173.837 174.700 0.011 0.000 1.075 96 T CA -0.796 61.304 62.100 -0.001 0.000 1.005 96 T CB 1.088 69.954 68.868 -0.003 0.000 1.136 96 T HN 0.643 nan 8.240 nan 0.000 0.498 97 L N 2.199 123.441 121.223 0.032 0.000 2.295 97 L HA 0.566 4.002 4.340 -1.508 0.000 0.285 97 L C -0.102 176.827 176.870 0.098 0.000 1.035 97 L CA -0.804 54.077 54.840 0.069 0.000 0.806 97 L CB 1.054 43.167 42.059 0.090 0.000 1.214 97 L HN 0.724 nan 8.230 nan 0.000 0.426 98 N N 3.932 122.709 118.700 0.127 0.000 2.242 98 N HA 0.695 4.530 4.740 -1.508 0.000 0.292 98 N C -1.251 174.402 175.510 0.239 0.000 1.125 98 N CA -0.341 52.764 53.050 0.091 0.000 0.783 98 N CB 3.012 41.511 38.487 0.020 0.000 1.558 98 N HN 0.411 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 3.622 4.527 -1.508 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574