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 3kf1_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.843 120.657 119.800 0.023 0.000 2.322 2 Q HA 0.688 5.026 4.340 -0.004 0.000 0.265 2 Q C -1.223 174.795 176.000 0.030 0.000 0.985 2 Q CA -0.678 55.139 55.803 0.023 0.000 0.849 2 Q CB 1.148 29.905 28.738 0.032 0.000 1.274 2 Q HN 0.414 nan 8.270 nan 0.000 0.449 3 I N 4.058 124.641 120.570 0.021 0.000 2.382 3 I HA 0.272 4.439 4.170 -0.004 0.000 0.286 3 I C 0.438 176.569 176.117 0.023 0.000 1.002 3 I CA -0.703 60.612 61.300 0.024 0.000 1.135 3 I CB 1.831 39.835 38.000 0.007 0.000 1.288 3 I HN 0.726 nan 8.210 nan 0.000 0.448 4 T N 3.554 118.141 114.554 0.055 0.000 2.788 4 T HA 0.490 4.838 4.350 -0.004 0.000 0.280 4 T C 0.436 175.109 174.700 -0.046 0.000 0.984 4 T CA -0.551 61.569 62.100 0.034 0.000 0.972 4 T CB 1.302 70.296 68.868 0.211 0.000 1.039 4 T HN 0.489 nan 8.240 nan 0.000 0.530 5 L N -0.478 120.594 121.223 -0.251 0.000 3.168 5 L HA 0.329 4.667 4.340 -0.004 0.000 0.277 5 L C 0.994 177.695 176.870 -0.281 0.000 1.245 5 L CA -0.569 54.123 54.840 -0.246 0.000 1.035 5 L CB -0.123 41.770 42.059 -0.277 0.000 1.399 5 L HN 0.762 nan 8.230 nan 0.000 0.580 6 W N 1.097 122.392 121.300 -0.009 0.000 2.392 6 W HA -0.049 4.609 4.660 -0.003 0.000 0.279 6 W C 1.067 177.580 176.519 -0.010 0.000 1.225 6 W CA 0.407 57.746 57.345 -0.010 0.000 1.233 6 W CB 0.013 29.468 29.460 -0.007 0.000 1.122 6 W HN -0.002 nan 8.180 nan 0.000 0.561 7 K N -0.175 120.324 120.400 0.166 0.000 2.306 7 K HA 0.440 4.758 4.320 -0.004 0.000 0.236 7 K C -0.071 176.550 176.600 0.036 0.000 1.013 7 K CA -1.156 55.186 56.287 0.092 0.000 0.857 7 K CB 1.431 33.984 32.500 0.089 0.000 1.214 7 K HN -0.342 nan 8.250 nan 0.000 0.449 8 R N 1.938 122.451 120.500 0.021 0.000 2.623 8 R HA 0.041 4.379 4.340 -0.004 0.000 0.271 8 R C -1.965 174.337 176.300 0.004 0.000 1.043 8 R CA -1.078 55.023 56.100 0.001 0.000 1.083 8 R CB 0.016 30.316 30.300 0.000 0.000 0.974 8 R HN 0.316 nan 8.270 nan 0.000 0.436 9 P HA 0.075 nan 4.420 nan 0.000 0.231 9 P C -0.800 176.498 177.300 -0.004 0.000 1.811 9 P CA 0.177 63.274 63.100 -0.006 0.000 1.051 9 P CB 0.082 31.771 31.700 -0.018 0.000 1.951 10 L N 2.936 124.161 121.223 0.003 0.000 2.276 10 L HA 0.438 4.776 4.340 -0.004 0.000 0.286 10 L C 0.913 177.786 176.870 0.005 0.000 1.061 10 L CA -0.760 54.081 54.840 0.002 0.000 0.807 10 L CB 1.431 43.492 42.059 0.004 0.000 1.177 10 L HN 0.101 nan 8.230 nan 0.000 0.429 11 V N -0.373 119.542 119.914 0.003 0.000 3.126 11 V HA 0.632 4.750 4.120 -0.004 0.000 0.314 11 V C -0.043 176.056 176.094 0.007 0.000 1.138 11 V CA -0.638 61.666 62.300 0.007 0.000 1.034 11 V CB 1.984 33.810 31.823 0.005 0.000 1.075 11 V HN 0.604 nan 8.190 nan 0.000 0.442 12 T N 3.715 118.276 114.554 0.011 0.000 2.845 12 T HA 0.699 5.046 4.350 -0.004 0.000 0.288 12 T C -0.004 174.704 174.700 0.013 0.000 0.980 12 T CA 0.066 62.172 62.100 0.010 0.000 1.071 12 T CB 0.597 69.472 68.868 0.012 0.000 0.941 12 T HN 0.904 nan 8.240 nan 0.000 0.487 13 I N -0.283 120.292 120.570 0.008 0.000 3.067 13 I HA 0.810 4.977 4.170 -0.004 0.000 0.312 13 I C -0.633 175.487 176.117 0.004 0.000 1.073 13 I CA -1.340 59.965 61.300 0.009 0.000 1.016 13 I CB 2.178 40.180 38.000 0.004 0.000 1.227 13 I HN 0.371 nan 8.210 nan 0.000 0.456 14 K N 3.591 123.993 120.400 0.005 0.000 2.471 14 K HA 0.699 5.017 4.320 -0.004 0.000 0.252 14 K C -1.966 174.631 176.600 -0.006 0.000 0.938 14 K CA -0.650 55.636 56.287 -0.001 0.000 0.796 14 K CB 2.403 34.904 32.500 0.002 0.000 1.161 14 K HN 0.828 nan 8.250 nan 0.000 0.425 15 I N 2.755 123.316 120.570 -0.015 0.000 2.607 15 I HA 0.365 4.533 4.170 -0.004 0.000 0.290 15 I C 0.298 176.397 176.117 -0.030 0.000 1.129 15 I CA 0.001 61.287 61.300 -0.024 0.000 1.042 15 I CB 1.861 39.840 38.000 -0.034 0.000 1.242 15 I HN 0.896 nan 8.210 nan 0.000 0.421 16 G N 4.709 113.490 108.800 -0.031 0.000 2.305 16 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.287 16 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.287 16 G C 1.035 175.921 174.900 -0.022 0.000 1.036 16 G CA 0.581 45.662 45.100 -0.031 0.000 0.887 16 G HN 2.057 nan 8.290 nan 0.000 0.505 17 G N -2.077 106.714 108.800 -0.016 0.000 2.189 17 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.267 17 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.267 17 G C 0.229 175.122 174.900 -0.012 0.000 0.975 17 G CA 1.210 46.303 45.100 -0.012 0.000 0.644 17 G HN 1.168 nan 8.290 nan 0.000 0.537 18 Q N -0.440 119.350 119.800 -0.015 0.000 2.312 18 Q HA 0.679 5.016 4.340 -0.004 0.000 0.263 18 Q C 0.323 176.316 176.000 -0.012 0.000 0.995 18 Q CA -0.785 55.009 55.803 -0.015 0.000 0.853 18 Q CB 1.736 30.462 28.738 -0.020 0.000 1.300 18 Q HN 0.353 nan 8.270 nan 0.000 0.448 19 L N 2.467 123.685 121.223 -0.009 0.000 2.371 19 L HA 0.427 4.765 4.340 -0.004 0.000 0.272 19 L C -0.054 176.811 176.870 -0.008 0.000 1.124 19 L CA 0.042 54.878 54.840 -0.006 0.000 0.816 19 L CB 0.418 42.476 42.059 -0.003 0.000 1.129 19 L HN 0.461 nan 8.230 nan 0.000 0.448 20 K N 1.662 122.058 120.400 -0.007 0.000 2.509 20 K HA 0.420 4.738 4.320 -0.004 0.000 0.266 20 K C -1.242 175.355 176.600 -0.005 0.000 0.987 20 K CA -0.888 55.393 56.287 -0.009 0.000 0.868 20 K CB 2.618 35.110 32.500 -0.014 0.000 1.421 20 K HN 0.469 nan 8.250 nan 0.000 0.444 21 E N 0.730 120.926 120.200 -0.005 0.000 2.204 21 E HA 0.631 4.979 4.350 -0.004 0.000 0.276 21 E C -1.588 175.008 176.600 -0.005 0.000 0.974 21 E CA -0.660 55.738 56.400 -0.003 0.000 0.815 21 E CB 1.470 31.169 29.700 -0.002 0.000 1.119 21 E HN 0.616 nan 8.360 nan 0.000 0.393 22 A N 3.635 126.452 122.820 -0.004 0.000 2.572 22 A HA 0.486 4.804 4.320 -0.004 0.000 0.295 22 A C -1.830 175.750 177.584 -0.007 0.000 1.072 22 A CA -0.777 51.256 52.037 -0.006 0.000 0.691 22 A CB 1.325 20.321 19.000 -0.006 0.000 1.291 22 A HN 0.563 nan 8.150 nan 0.000 0.404 23 L N 1.668 122.886 121.223 -0.009 0.000 2.276 23 L HA 0.520 4.857 4.340 -0.004 0.000 0.286 23 L C -0.580 176.282 176.870 -0.013 0.000 1.061 23 L CA -0.237 54.596 54.840 -0.011 0.000 0.807 23 L CB 0.600 42.651 42.059 -0.013 0.000 1.177 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.012 126.225 121.223 -0.015 0.000 2.456 24 L HA 0.217 4.555 4.340 -0.004 0.000 0.277 24 L C -0.343 176.515 176.870 -0.021 0.000 1.124 24 L CA 0.075 54.904 54.840 -0.019 0.000 0.880 24 L CB 0.059 42.104 42.059 -0.023 0.000 1.192 24 L HN 0.593 nan 8.230 nan 0.000 0.463 25 D N 2.075 122.464 120.400 -0.019 0.000 2.446 25 D HA 0.098 4.736 4.640 -0.004 0.000 0.251 25 D C 1.153 177.443 176.300 -0.017 0.000 1.137 25 D CA -0.429 53.559 54.000 -0.020 0.000 0.890 25 D CB 1.339 42.128 40.800 -0.018 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.378 114.164 114.554 -0.019 0.000 3.072 26 T HA 0.051 4.399 4.350 -0.004 0.000 0.266 26 T C 1.665 176.358 174.700 -0.013 0.000 1.127 26 T CA 0.582 62.675 62.100 -0.013 0.000 1.107 26 T CB 0.091 68.952 68.868 -0.011 0.000 0.910 26 T HN 0.279 nan 8.240 nan 0.000 0.513 27 G N 0.527 109.316 108.800 -0.019 0.000 2.985 27 G HA2 0.504 4.462 3.960 -0.004 0.000 0.209 27 G HA3 0.504 4.462 3.960 -0.004 0.000 0.209 27 G C 0.400 175.289 174.900 -0.017 0.000 1.165 27 G CA 0.015 45.103 45.100 -0.020 0.000 0.776 27 G HN 0.809 nan 8.290 nan 0.000 0.541 28 A N 0.308 123.120 122.820 -0.013 0.000 2.303 28 A HA 0.544 4.862 4.320 -0.004 0.000 0.320 28 A C 0.613 178.196 177.584 -0.001 0.000 1.192 28 A CA -0.507 51.525 52.037 -0.009 0.000 0.821 28 A CB 0.994 19.988 19.000 -0.009 0.000 1.188 28 A HN 0.024 nan 8.150 nan 0.000 0.492 29 D N 0.901 121.304 120.400 0.004 0.000 2.144 29 D HA -0.051 4.587 4.640 -0.004 0.000 0.199 29 D C 0.017 176.326 176.300 0.015 0.000 0.984 29 D CA 1.604 55.611 54.000 0.011 0.000 0.834 29 D CB 0.273 41.083 40.800 0.018 0.000 0.955 29 D HN 0.630 nan 8.370 nan 0.000 0.465 30 D N -0.789 119.621 120.400 0.016 0.000 2.450 30 D HA 0.269 4.907 4.640 -0.004 0.000 0.238 30 D C -0.360 175.950 176.300 0.017 0.000 1.020 30 D CA -0.364 53.649 54.000 0.021 0.000 1.010 30 D CB 1.622 42.440 40.800 0.030 0.000 1.342 30 D HN -0.269 nan 8.370 nan 0.000 0.530 31 T N 0.492 115.059 114.554 0.022 0.000 2.799 31 T HA 0.475 4.823 4.350 -0.004 0.000 0.286 31 T C -0.211 174.501 174.700 0.021 0.000 0.973 31 T CA -0.479 61.631 62.100 0.017 0.000 1.035 31 T CB 0.989 69.868 68.868 0.019 0.000 0.932 31 T HN 0.049 nan 8.240 nan 0.000 0.469 32 V N 5.299 125.220 119.914 0.011 0.000 2.482 32 V HA 0.485 4.603 4.120 -0.004 0.000 0.295 32 V C -0.406 175.688 176.094 -0.000 0.000 1.026 32 V CA -0.858 61.448 62.300 0.010 0.000 0.856 32 V CB 1.389 33.216 31.823 0.006 0.000 1.001 32 V HN 0.725 nan 8.190 nan 0.000 0.424 33 L N 2.899 124.120 121.223 -0.003 0.000 2.330 33 L HA 0.617 4.954 4.340 -0.004 0.000 0.271 33 L C 0.440 177.296 176.870 -0.023 0.000 1.013 33 L CA -0.839 53.991 54.840 -0.016 0.000 0.816 33 L CB 2.053 44.096 42.059 -0.027 0.000 1.287 33 L HN 0.597 nan 8.230 nan 0.000 0.435 34 E N 0.920 121.104 120.200 -0.026 0.000 2.422 34 E HA 0.020 4.368 4.350 -0.004 0.000 0.260 34 E C -0.496 176.080 176.600 -0.040 0.000 1.108 34 E CA -0.503 55.880 56.400 -0.029 0.000 0.943 34 E CB 0.400 30.084 29.700 -0.026 0.000 0.961 34 E HN 0.310 nan 8.360 nan 0.000 0.443 35 E N 1.799 121.974 120.200 -0.042 0.000 2.765 35 E HA -0.093 4.255 4.350 -0.004 0.000 0.256 35 E C -0.039 176.528 176.600 -0.055 0.000 0.935 35 E CA 1.081 57.450 56.400 -0.052 0.000 0.954 35 E CB -0.068 29.605 29.700 -0.045 0.000 0.908 35 E HN 0.416 nan 8.360 nan 0.000 0.500 36 M N 0.796 120.352 119.600 -0.073 0.000 2.833 36 M HA 0.393 4.871 4.480 -0.004 0.000 0.270 36 M C -1.358 174.876 176.300 -0.110 0.000 1.209 36 M CA -0.952 54.299 55.300 -0.082 0.000 0.826 36 M CB 1.494 34.041 32.600 -0.089 0.000 1.657 36 M HN -0.028 nan 8.290 nan 0.000 0.492 37 N N 0.706 119.342 118.700 -0.105 0.000 2.438 37 N HA 0.780 5.518 4.740 -0.004 0.000 0.282 37 N C -1.546 173.841 175.510 -0.205 0.000 1.037 37 N CA -0.488 52.488 53.050 -0.123 0.000 0.942 37 N CB 1.666 40.119 38.487 -0.056 0.000 1.136 37 N HN 0.451 nan 8.380 nan 0.000 0.481 38 L N 2.007 123.020 121.223 -0.350 0.000 2.323 38 L HA 0.670 5.008 4.340 -0.004 0.000 0.265 38 L C -2.039 174.715 176.870 -0.194 0.000 1.012 38 L CA -1.981 52.605 54.840 -0.423 0.000 0.820 38 L CB 1.776 43.283 42.059 -0.921 0.000 1.334 38 L HN 0.370 nan 8.230 nan 0.000 0.427 39 P HA 0.368 nan 4.420 nan 0.000 0.274 39 P C 0.012 177.419 177.300 0.178 0.000 1.231 39 P CA 0.229 63.361 63.100 0.053 0.000 0.790 39 P CB 1.204 32.923 31.700 0.031 0.000 0.951 40 G N 1.604 110.516 108.800 0.186 0.000 2.660 40 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.215 40 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.215 40 G C -0.719 174.340 174.900 0.266 0.000 1.345 40 G CA -0.755 44.464 45.100 0.199 0.000 0.877 40 G HN 0.712 nan 8.290 nan 0.000 0.549 41 R N -0.193 120.407 120.500 0.166 0.000 2.532 41 R HA 0.601 4.939 4.340 -0.004 0.000 0.272 41 R C 0.375 176.696 176.300 0.036 0.000 1.032 41 R CA -0.087 56.057 56.100 0.073 0.000 1.089 41 R CB 0.948 31.224 30.300 -0.039 0.000 1.098 41 R HN 0.731 nan 8.270 nan 0.000 0.526 42 W N 0.971 122.096 121.300 -0.292 0.000 2.820 42 W HA 0.555 5.212 4.660 -0.005 0.000 0.350 42 W C -1.184 175.176 176.519 -0.265 0.000 1.116 42 W CA -1.067 55.969 57.345 -0.516 0.000 1.146 42 W CB 0.664 29.577 29.460 -0.913 0.000 1.433 42 W HN 0.515 nan 8.180 nan 0.000 0.561 43 K N 1.163 121.586 120.400 0.039 0.000 2.443 43 K HA 0.634 4.951 4.320 -0.004 0.000 0.251 43 K C -2.869 173.854 176.600 0.205 0.000 0.972 43 K CA -1.891 54.370 56.287 -0.043 0.000 0.833 43 K CB 2.373 34.835 32.500 -0.064 0.000 1.317 43 K HN 0.046 nan 8.250 nan 0.000 0.441 44 P HA 0.196 nan 4.420 nan 0.000 0.278 44 P C -1.444 175.932 177.300 0.126 0.000 1.238 44 P CA -0.328 62.907 63.100 0.225 0.000 0.794 44 P CB 1.140 32.923 31.700 0.138 0.000 0.955 45 K N 2.377 122.850 120.400 0.121 0.000 2.498 45 K HA 0.495 4.813 4.320 -0.004 0.000 0.254 45 K C -0.955 175.693 176.600 0.081 0.000 0.933 45 K CA -0.712 55.625 56.287 0.082 0.000 0.806 45 K CB 1.719 34.264 32.500 0.075 0.000 1.301 45 K HN 0.392 nan 8.250 nan 0.000 0.432 46 M N 5.815 125.461 119.600 0.077 0.000 2.268 46 M HA 0.433 4.911 4.480 -0.004 0.000 0.344 46 M C -0.394 176.000 176.300 0.156 0.000 1.106 46 M CA -0.790 54.574 55.300 0.106 0.000 1.010 46 M CB 1.065 33.698 32.600 0.055 0.000 1.649 46 M HN 0.618 nan 8.290 nan 0.000 0.443 47 I N -0.299 120.384 120.570 0.187 0.000 2.892 47 I HA 0.959 5.127 4.170 -0.004 0.000 0.306 47 I C -0.121 176.106 176.117 0.184 0.000 1.078 47 I CA -0.913 60.489 61.300 0.170 0.000 1.032 47 I CB 2.284 40.332 38.000 0.079 0.000 1.229 47 I HN 0.629 nan 8.210 nan 0.000 0.435 48 G N 1.719 110.532 108.800 0.023 0.000 2.415 48 G HA2 0.716 4.674 3.960 -0.004 0.000 0.327 48 G HA3 0.716 4.674 3.960 -0.004 0.000 0.327 48 G C -0.616 174.124 174.900 -0.268 0.000 1.182 48 G CA -0.584 44.263 45.100 -0.422 0.000 0.924 48 G HN 1.086 nan 8.290 nan 0.000 0.470 49 G N 0.276 108.900 108.800 -0.293 0.000 3.222 49 G HA2 0.433 4.391 3.960 -0.004 0.000 0.263 49 G HA3 0.433 4.391 3.960 -0.004 0.000 0.263 49 G C 0.672 175.461 174.900 -0.185 0.000 1.312 49 G CA -0.500 44.494 45.100 -0.176 0.000 0.934 49 G HN 0.560 nan 8.290 nan 0.000 0.577 50 I N 0.500 120.998 120.570 -0.120 0.000 2.264 50 I HA 0.010 4.178 4.170 -0.004 0.000 0.248 50 I C 2.345 178.401 176.117 -0.101 0.000 1.111 50 I CA 2.298 63.539 61.300 -0.099 0.000 1.382 50 I CB -0.104 37.855 38.000 -0.067 0.000 1.060 50 I HN 0.457 nan 8.210 nan 0.000 0.418 51 G N -1.036 107.706 108.800 -0.098 0.000 3.088 51 G HA2 0.516 4.474 3.960 -0.004 0.000 0.217 51 G HA3 0.516 4.474 3.960 -0.004 0.000 0.217 51 G C 0.677 175.526 174.900 -0.086 0.000 1.159 51 G CA 0.391 45.447 45.100 -0.074 0.000 0.760 51 G HN 0.834 nan 8.290 nan 0.000 0.550 52 G N -0.668 108.029 108.800 -0.172 0.000 2.297 52 G HA2 0.092 4.050 3.960 -0.004 0.000 0.209 52 G HA3 0.092 4.050 3.960 -0.004 0.000 0.209 52 G C -1.065 173.650 174.900 -0.309 0.000 1.267 52 G CA -1.050 43.915 45.100 -0.226 0.000 1.127 52 G HN 0.201 nan 8.290 nan 0.000 0.498 53 F N 1.046 120.997 119.950 0.003 0.000 2.450 53 F HA 0.799 5.326 4.527 -0.000 0.000 0.332 53 F C 0.993 176.796 175.800 0.004 0.000 1.093 53 F CA -0.423 57.580 58.000 0.004 0.000 1.003 53 F CB 1.855 40.859 39.000 0.006 0.000 1.151 53 F HN 0.635 nan 8.300 nan 0.000 0.474 54 I N -1.019 119.657 120.570 0.176 0.000 2.934 54 I HA 0.595 4.763 4.170 -0.004 0.000 0.306 54 I C -1.410 174.767 176.117 0.100 0.000 1.110 54 I CA -1.220 60.142 61.300 0.103 0.000 1.019 54 I CB 2.364 40.394 38.000 0.050 0.000 1.227 54 I HN 0.404 nan 8.210 nan 0.000 0.434 55 K N 3.254 123.695 120.400 0.069 0.000 2.172 55 K HA 0.670 4.988 4.320 -0.004 0.000 0.276 55 K C -0.680 175.937 176.600 0.029 0.000 1.013 55 K CA -0.689 55.635 56.287 0.061 0.000 0.913 55 K CB 2.109 34.645 32.500 0.060 0.000 1.055 55 K HN 0.592 nan 8.250 nan 0.000 0.461 56 V N -0.476 119.454 119.914 0.028 0.000 3.141 56 V HA 0.553 4.671 4.120 -0.004 0.000 0.312 56 V C -0.729 175.340 176.094 -0.042 0.000 1.157 56 V CA -1.408 60.880 62.300 -0.020 0.000 1.041 56 V CB 1.863 33.690 31.823 0.007 0.000 1.071 56 V HN 0.668 nan 8.190 nan 0.000 0.441 57 R N 1.554 121.956 120.500 -0.162 0.000 2.254 57 R HA 0.441 4.778 4.340 -0.004 0.000 0.318 57 R C -0.523 175.743 176.300 -0.055 0.000 1.031 57 R CA -0.357 55.578 56.100 -0.275 0.000 0.905 57 R CB 1.480 31.297 30.300 -0.804 0.000 1.050 57 R HN 0.881 nan 8.270 nan 0.000 0.456 58 Q N 3.434 123.252 119.800 0.030 0.000 2.303 58 Q HA 0.189 4.527 4.340 -0.004 0.000 0.257 58 Q C -1.435 174.523 176.000 -0.069 0.000 0.941 58 Q CA -0.438 55.388 55.803 0.039 0.000 0.931 58 Q CB 0.703 29.481 28.738 0.067 0.000 1.215 58 Q HN 0.483 nan 8.270 nan 0.000 0.437 59 Y N 2.418 122.781 120.300 0.105 0.000 2.335 59 Y HA 0.326 4.875 4.550 -0.003 0.000 0.338 59 Y C -0.214 175.726 175.900 0.067 0.000 0.977 59 Y CA -0.821 57.339 58.100 0.100 0.000 1.114 59 Y CB 1.459 39.963 38.460 0.073 0.000 1.182 59 Y HN 0.590 nan 8.280 nan 0.000 0.463 60 D N 1.502 122.015 120.400 0.189 0.000 2.268 60 D HA 0.161 4.798 4.640 -0.004 0.000 0.249 60 D C -0.225 176.141 176.300 0.111 0.000 1.008 60 D CA -0.513 53.560 54.000 0.122 0.000 0.939 60 D CB 1.391 42.238 40.800 0.078 0.000 1.170 60 D HN 0.623 nan 8.370 nan 0.000 0.468 61 Q N 0.137 119.984 119.800 0.078 0.000 2.451 61 Q HA -0.173 4.165 4.340 -0.004 0.000 0.305 61 Q C -1.044 174.991 176.000 0.059 0.000 1.345 61 Q CA 0.254 56.093 55.803 0.060 0.000 0.854 61 Q CB -0.650 28.119 28.738 0.052 0.000 1.162 61 Q HN 0.315 nan 8.270 nan 0.000 0.440 62 I N 1.813 122.419 120.570 0.059 0.000 2.353 62 I HA 0.232 4.399 4.170 -0.004 0.000 0.293 62 I C 0.690 176.821 176.117 0.024 0.000 0.992 62 I CA -0.478 60.846 61.300 0.040 0.000 1.268 62 I CB 1.221 39.242 38.000 0.036 0.000 1.387 62 I HN 0.255 nan 8.210 nan 0.000 0.478 63 L N 7.288 128.520 121.223 0.014 0.000 2.319 63 L HA 0.452 4.790 4.340 -0.004 0.000 0.280 63 L C -0.087 176.786 176.870 0.005 0.000 1.099 63 L CA -0.009 54.838 54.840 0.011 0.000 0.828 63 L CB 1.074 43.138 42.059 0.008 0.000 1.150 63 L HN 0.518 nan 8.230 nan 0.000 0.442 64 I N 2.702 123.278 120.570 0.011 0.000 2.692 64 I HA 0.319 4.486 4.170 -0.004 0.000 0.293 64 I C -0.870 175.259 176.117 0.020 0.000 1.200 64 I CA -0.416 60.890 61.300 0.009 0.000 1.036 64 I CB 2.896 40.900 38.000 0.007 0.000 1.258 64 I HN 0.681 nan 8.210 nan 0.000 0.421 65 E N 7.321 127.534 120.200 0.020 0.000 2.179 65 E HA 0.582 4.930 4.350 -0.004 0.000 0.275 65 E C -1.510 175.115 176.600 0.041 0.000 0.945 65 E CA -0.734 55.687 56.400 0.035 0.000 0.792 65 E CB 1.687 31.402 29.700 0.025 0.000 1.125 65 E HN 0.551 nan 8.360 nan 0.000 0.397 66 I N 4.011 124.621 120.570 0.066 0.000 2.439 66 I HA 0.177 4.344 4.170 -0.004 0.000 0.285 66 I C -0.228 175.942 176.117 0.088 0.000 1.021 66 I CA -0.782 60.550 61.300 0.052 0.000 1.091 66 I CB 1.441 39.458 38.000 0.028 0.000 1.242 66 I HN 0.737 nan 8.210 nan 0.000 0.439 67 C N 5.348 124.690 119.300 0.071 0.000 4.114 67 C HA -0.168 4.290 4.460 -0.004 0.000 0.300 67 C C 1.662 176.755 174.990 0.171 0.000 1.423 67 C CA 0.816 59.895 59.018 0.101 0.000 2.034 67 C CB -2.514 25.283 27.740 0.096 0.000 1.299 67 C HN 1.324 nan 8.230 nan 0.000 0.727 68 G N -1.326 107.538 108.800 0.107 0.000 2.179 68 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.260 68 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.260 68 G C -0.071 174.833 174.900 0.005 0.000 0.977 68 G CA 0.583 45.713 45.100 0.049 0.000 0.641 68 G HN 0.860 nan 8.290 nan 0.000 0.533 69 H N 0.904 119.975 119.070 0.003 0.000 2.489 69 H HA 0.390 4.944 4.556 -0.004 0.000 0.322 69 H C 0.178 175.508 175.328 0.003 0.000 1.091 69 H CA -0.246 55.804 56.048 0.003 0.000 1.291 69 H CB 1.038 30.802 29.762 0.004 0.000 1.436 69 H HN 0.203 nan 8.280 nan 0.000 0.480 70 K N 1.713 122.158 120.400 0.074 0.000 2.205 70 K HA 0.563 4.881 4.320 -0.004 0.000 0.279 70 K C -0.533 176.101 176.600 0.057 0.000 1.027 70 K CA -0.481 55.835 56.287 0.049 0.000 0.932 70 K CB 1.434 33.946 32.500 0.020 0.000 1.032 70 K HN 0.589 nan 8.250 nan 0.000 0.466 71 A N 3.183 126.030 122.820 0.045 0.000 2.469 71 A HA 0.766 5.084 4.320 -0.004 0.000 0.299 71 A C -1.082 176.520 177.584 0.030 0.000 1.098 71 A CA -0.831 51.230 52.037 0.039 0.000 0.737 71 A CB 0.970 19.992 19.000 0.037 0.000 1.312 71 A HN 0.687 nan 8.150 nan 0.000 0.414 72 I N 1.172 121.759 120.570 0.029 0.000 2.529 72 I HA 0.621 4.789 4.170 -0.004 0.000 0.284 72 I C 0.327 176.463 176.117 0.032 0.000 1.088 72 I CA -0.140 61.177 61.300 0.028 0.000 1.062 72 I CB 1.926 39.942 38.000 0.026 0.000 1.218 72 I HN 0.976 nan 8.210 nan 0.000 0.442 73 G N 3.196 112.018 108.800 0.037 0.000 2.490 73 G HA2 0.367 4.325 3.960 -0.004 0.000 0.308 73 G HA3 0.367 4.325 3.960 -0.004 0.000 0.308 73 G C -1.239 173.694 174.900 0.055 0.000 1.286 73 G CA -0.447 44.678 45.100 0.042 0.000 0.825 73 G HN 0.260 nan 8.290 nan 0.000 0.479 74 T N 0.275 114.863 114.554 0.057 0.000 2.884 74 T HA 0.503 4.851 4.350 -0.004 0.000 0.298 74 T C -0.260 174.486 174.700 0.078 0.000 0.998 74 T CA 0.122 62.268 62.100 0.077 0.000 1.124 74 T CB 1.200 70.108 68.868 0.066 0.000 0.931 74 T HN 0.528 nan 8.240 nan 0.000 0.531 75 V N 5.136 125.116 119.914 0.111 0.000 2.531 75 V HA 0.426 4.544 4.120 -0.004 0.000 0.301 75 V C -0.234 175.947 176.094 0.145 0.000 1.034 75 V CA -0.896 61.460 62.300 0.093 0.000 0.865 75 V CB 1.676 33.535 31.823 0.061 0.000 0.995 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 4.915 126.198 121.223 0.099 0.000 2.325 76 L HA 0.728 5.066 4.340 -0.004 0.000 0.279 76 L C -0.588 176.326 176.870 0.074 0.000 1.054 76 L CA -0.801 54.098 54.840 0.098 0.000 0.804 76 L CB 1.722 43.817 42.059 0.060 0.000 1.200 76 L HN 0.317 nan 8.230 nan 0.000 0.436 77 V N 1.424 121.381 119.914 0.073 0.000 2.540 77 V HA 0.953 5.071 4.120 -0.004 0.000 0.302 77 V C 0.314 176.387 176.094 -0.035 0.000 1.035 77 V CA -0.209 62.100 62.300 0.016 0.000 0.873 77 V CB 1.482 33.322 31.823 0.027 0.000 0.992 77 V HN 1.034 nan 8.190 nan 0.000 0.428 78 G N 4.728 113.506 108.800 -0.037 0.000 2.325 78 G HA2 0.403 4.361 3.960 -0.004 0.000 0.295 78 G HA3 0.403 4.361 3.960 -0.004 0.000 0.295 78 G C -3.157 171.725 174.900 -0.030 0.000 1.274 78 G CA -0.451 44.623 45.100 -0.044 0.000 0.857 78 G HN 0.409 nan 8.290 nan 0.000 0.499 79 P HA 0.205 nan 4.420 nan 0.000 0.218 79 P C 0.255 177.547 177.300 -0.014 0.000 1.793 79 P CA 0.217 63.306 63.100 -0.018 0.000 0.941 79 P CB -0.020 31.672 31.700 -0.013 0.000 1.919 80 T N 2.104 116.649 114.554 -0.015 0.000 2.913 80 T HA 0.209 4.556 4.350 -0.004 0.000 0.297 80 T C -0.958 173.733 174.700 -0.016 0.000 1.029 80 T CA -1.591 60.500 62.100 -0.015 0.000 1.104 80 T CB 0.437 69.297 68.868 -0.014 0.000 0.964 80 T HN 0.065 nan 8.240 nan 0.000 0.532 81 P HA 0.091 nan 4.420 nan 0.000 0.220 81 P C 0.142 177.434 177.300 -0.014 0.000 1.148 81 P CA 0.547 63.638 63.100 -0.015 0.000 0.803 81 P CB 0.167 31.857 31.700 -0.016 0.000 0.782 82 V N -0.663 119.242 119.914 -0.015 0.000 3.077 82 V HA 0.304 4.422 4.120 -0.004 0.000 0.299 82 V C -1.471 174.615 176.094 -0.013 0.000 1.276 82 V CA -1.124 61.168 62.300 -0.013 0.000 0.993 82 V CB 2.200 34.016 31.823 -0.013 0.000 1.076 82 V HN -0.191 nan 8.190 nan 0.000 0.434 83 N N 4.364 123.056 118.700 -0.013 0.000 2.454 83 N HA 0.373 5.110 4.740 -0.004 0.000 0.260 83 N C -0.699 174.804 175.510 -0.011 0.000 1.218 83 N CA 0.502 53.544 53.050 -0.012 0.000 0.904 83 N CB 0.826 39.305 38.487 -0.013 0.000 1.065 83 N HN 0.587 nan 8.380 nan 0.000 0.462 84 I N 3.136 123.700 120.570 -0.009 0.000 2.436 84 I HA 0.260 4.428 4.170 -0.004 0.000 0.289 84 I C -0.266 175.847 176.117 -0.005 0.000 1.010 84 I CA -0.720 60.575 61.300 -0.009 0.000 1.098 84 I CB 1.694 39.688 38.000 -0.010 0.000 1.266 84 I HN 0.181 nan 8.210 nan 0.000 0.434 85 I N 5.790 126.356 120.570 -0.007 0.000 2.297 85 I HA 0.334 4.501 4.170 -0.004 0.000 0.291 85 I C 0.886 177.000 176.117 -0.005 0.000 1.033 85 I CA 0.067 61.364 61.300 -0.005 0.000 1.253 85 I CB 0.377 38.372 38.000 -0.007 0.000 1.396 85 I HN 0.599 nan 8.210 nan 0.000 0.476 86 G N 5.870 114.669 108.800 -0.000 0.000 2.537 86 G HA2 0.353 4.311 3.960 -0.004 0.000 0.297 86 G HA3 0.353 4.311 3.960 -0.004 0.000 0.297 86 G C 0.900 175.801 174.900 0.001 0.000 1.310 86 G CA -0.517 44.583 45.100 -0.000 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.140 120.641 120.500 0.002 0.000 2.152 87 R HA -0.125 4.213 4.340 -0.004 0.000 0.232 87 R C 2.387 178.690 176.300 0.006 0.000 1.117 87 R CA 1.341 57.442 56.100 0.002 0.000 0.981 87 R CB -0.170 30.132 30.300 0.003 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.264 119.971 118.700 0.011 0.000 2.205 88 N HA -0.192 4.546 4.740 -0.004 0.000 0.186 88 N C 1.501 177.020 175.510 0.014 0.000 1.015 88 N CA 1.461 54.520 53.050 0.015 0.000 0.862 88 N CB -0.198 38.302 38.487 0.021 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.251 120.979 121.223 0.011 0.000 2.470 89 L HA 0.224 4.562 4.340 -0.004 0.000 0.219 89 L C 2.405 179.275 176.870 -0.000 0.000 1.071 89 L CA -0.027 54.819 54.840 0.010 0.000 0.850 89 L CB -0.145 41.922 42.059 0.012 0.000 1.040 89 L HN -0.030 nan 8.230 nan 0.000 0.475 90 L N 0.317 121.536 121.223 -0.007 0.000 2.079 90 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 90 L C 2.818 179.677 176.870 -0.018 0.000 1.081 90 L CA 1.990 56.818 54.840 -0.020 0.000 0.752 90 L CB -1.086 40.962 42.059 -0.019 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.379 111.171 114.554 -0.006 0.000 2.821 91 T HA -0.215 4.133 4.350 -0.004 0.000 0.267 91 T C 1.769 176.471 174.700 0.003 0.000 1.046 91 T CA 0.940 63.039 62.100 -0.002 0.000 1.139 91 T CB -0.323 68.547 68.868 0.004 0.000 0.871 91 T HN 0.383 nan 8.240 nan 0.000 0.454 92 Q N 1.035 120.840 119.800 0.009 0.000 2.170 92 Q HA 0.008 4.345 4.340 -0.004 0.000 0.203 92 Q C 2.423 178.440 176.000 0.029 0.000 0.976 92 Q CA 1.551 57.366 55.803 0.021 0.000 0.858 92 Q CB -0.527 28.227 28.738 0.026 0.000 0.907 92 Q HN 0.855 nan 8.270 nan 0.000 0.433 93 I N -4.100 116.473 120.570 0.005 0.000 3.793 93 I HA 0.319 4.487 4.170 -0.004 0.000 0.315 93 I C 0.881 176.967 176.117 -0.051 0.000 1.275 93 I CA 0.621 61.909 61.300 -0.019 0.000 1.214 93 I CB 0.034 37.964 38.000 -0.116 0.000 1.018 93 I HN 0.156 nan 8.210 nan 0.000 0.439 94 G N 1.501 110.287 108.800 -0.022 0.000 2.160 94 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.244 94 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.244 94 G C 0.212 175.088 174.900 -0.039 0.000 1.022 94 G CA 0.057 45.147 45.100 -0.017 0.000 0.741 94 G HN 0.586 nan 8.290 nan 0.000 0.508 95 C N 2.083 121.352 119.300 -0.052 0.000 2.585 95 C HA 0.772 5.230 4.460 -0.004 0.000 0.406 95 C C 1.232 176.205 174.990 -0.028 0.000 1.312 95 C CA 0.832 59.819 59.018 -0.052 0.000 1.924 95 C CB -0.518 27.185 27.740 -0.061 0.000 2.578 95 C HN 1.038 nan 8.230 nan 0.000 0.580 96 T N 4.649 119.190 114.554 -0.022 0.000 2.901 96 T HA 0.616 4.964 4.350 -0.004 0.000 0.293 96 T C -0.794 173.905 174.700 -0.001 0.000 1.084 96 T CA -0.837 61.255 62.100 -0.012 0.000 1.008 96 T CB 1.024 69.882 68.868 -0.017 0.000 1.170 96 T HN 0.600 nan 8.240 nan 0.000 0.509 97 L N 1.870 123.101 121.223 0.014 0.000 2.307 97 L HA 0.560 4.898 4.340 -0.004 0.000 0.282 97 L C -0.020 176.879 176.870 0.048 0.000 1.051 97 L CA -0.840 54.031 54.840 0.052 0.000 0.804 97 L CB 1.022 43.136 42.059 0.091 0.000 1.197 97 L HN 0.675 nan 8.230 nan 0.000 0.431 98 N N 3.570 122.320 118.700 0.084 0.000 2.310 98 N HA 0.624 5.361 4.740 -0.004 0.000 0.292 98 N C -1.254 174.348 175.510 0.154 0.000 1.049 98 N CA -0.300 52.764 53.050 0.023 0.000 0.849 98 N CB 2.858 41.347 38.487 0.004 0.000 1.532 98 N HN 0.405 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574