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 2fgu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPS 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.771 120.579 119.800 0.013 0.000 2.333 2 Q HA 0.706 5.050 4.340 0.006 0.000 0.265 2 Q C -1.239 174.773 176.000 0.020 0.000 0.989 2 Q CA -0.600 55.212 55.803 0.014 0.000 0.842 2 Q CB 0.983 29.735 28.738 0.023 0.000 1.262 2 Q HN 0.395 nan 8.270 nan 0.000 0.451 3 I N 3.810 124.387 120.570 0.012 0.000 2.418 3 I HA 0.316 4.489 4.170 0.006 0.000 0.287 3 I C 0.317 176.440 176.117 0.009 0.000 1.008 3 I CA -0.762 60.547 61.300 0.015 0.000 1.104 3 I CB 2.019 40.019 38.000 -0.000 0.000 1.264 3 I HN 0.724 nan 8.210 nan 0.000 0.438 4 T N 3.330 117.904 114.554 0.034 0.000 2.810 4 T HA 0.566 4.920 4.350 0.006 0.000 0.277 4 T C 0.346 175.009 174.700 -0.061 0.000 0.973 4 T CA -0.596 61.504 62.100 0.000 0.000 0.949 4 T CB 1.415 70.364 68.868 0.134 0.000 1.075 4 T HN 0.498 nan 8.240 nan 0.000 0.537 5 L N -0.780 120.289 121.223 -0.257 0.000 3.229 5 L HA 0.339 4.683 4.340 0.006 0.000 0.286 5 L C 1.007 177.708 176.870 -0.281 0.000 1.239 5 L CA -0.566 54.124 54.840 -0.250 0.000 1.035 5 L CB -0.051 41.844 42.059 -0.273 0.000 1.408 5 L HN 0.749 nan 8.230 nan 0.000 0.593 6 W N 1.632 122.925 121.300 -0.011 0.000 2.392 6 W HA -0.081 4.575 4.660 -0.007 0.000 0.279 6 W C 1.517 178.029 176.519 -0.012 0.000 1.225 6 W CA 0.815 58.153 57.345 -0.012 0.000 1.233 6 W CB -0.067 29.388 29.460 -0.008 0.000 1.122 6 W HN 0.069 nan 8.180 nan 0.000 0.561 7 K N 0.795 121.299 120.400 0.173 0.000 2.350 7 K HA 0.542 4.865 4.320 0.006 0.000 0.241 7 K C -0.216 176.404 176.600 0.034 0.000 0.994 7 K CA -1.135 55.208 56.287 0.093 0.000 0.839 7 K CB 0.418 32.974 32.500 0.092 0.000 1.244 7 K HN -0.030 nan 8.250 nan 0.000 0.443 8 R N 2.108 122.619 120.500 0.018 0.000 2.504 8 R HA 0.042 4.386 4.340 0.006 0.000 0.291 8 R C -1.821 174.480 176.300 0.000 0.000 0.974 8 R CA -0.986 55.114 56.100 -0.001 0.000 1.077 8 R CB 0.242 30.541 30.300 -0.001 0.000 0.926 8 R HN 0.496 nan 8.270 nan 0.000 0.407 9 P HA 0.031 nan 4.420 nan 0.000 0.241 9 P C -0.712 176.583 177.300 -0.009 0.000 1.760 9 P CA 0.285 63.379 63.100 -0.010 0.000 1.081 9 P CB 0.065 31.752 31.700 -0.022 0.000 1.975 10 L N 2.726 123.948 121.223 -0.002 0.000 2.276 10 L HA 0.438 4.782 4.340 0.006 0.000 0.286 10 L C 0.868 177.738 176.870 -0.000 0.000 1.061 10 L CA -0.759 54.079 54.840 -0.003 0.000 0.807 10 L CB 1.525 43.584 42.059 -0.000 0.000 1.177 10 L HN 0.093 nan 8.230 nan 0.000 0.429 11 V N -0.500 119.413 119.914 -0.003 0.000 3.141 11 V HA 0.617 4.740 4.120 0.006 0.000 0.312 11 V C -0.065 176.030 176.094 0.001 0.000 1.157 11 V CA -0.687 61.614 62.300 0.001 0.000 1.041 11 V CB 1.920 33.743 31.823 -0.001 0.000 1.071 11 V HN 0.601 nan 8.190 nan 0.000 0.441 12 T N 3.637 118.194 114.554 0.005 0.000 2.856 12 T HA 0.681 5.034 4.350 0.006 0.000 0.292 12 T C -0.006 174.698 174.700 0.006 0.000 0.980 12 T CA 0.108 62.211 62.100 0.004 0.000 1.091 12 T CB 0.510 69.382 68.868 0.006 0.000 0.936 12 T HN 0.917 nan 8.240 nan 0.000 0.503 13 I N -1.417 119.154 120.570 0.001 0.000 2.957 13 I HA 0.963 5.137 4.170 0.006 0.000 0.310 13 I C -0.135 175.981 176.117 -0.002 0.000 1.063 13 I CA -1.669 59.632 61.300 0.002 0.000 1.033 13 I CB 1.788 39.786 38.000 -0.003 0.000 1.230 13 I HN 0.549 nan 8.210 nan 0.000 0.447 14 R N 3.605 124.105 120.500 -0.001 0.000 2.437 14 R HA 0.887 5.231 4.340 0.006 0.000 0.310 14 R C -1.405 174.887 176.300 -0.013 0.000 0.955 14 R CA -0.581 55.514 56.100 -0.007 0.000 0.851 14 R CB 1.318 31.616 30.300 -0.003 0.000 1.161 14 R HN 0.882 nan 8.270 nan 0.000 0.446 15 I N 1.060 121.616 120.570 -0.024 0.000 2.610 15 I HA 0.541 4.715 4.170 0.006 0.000 0.289 15 I C 0.869 176.959 176.117 -0.045 0.000 1.163 15 I CA 0.239 61.517 61.300 -0.036 0.000 1.044 15 I CB 2.099 40.070 38.000 -0.048 0.000 1.251 15 I HN 1.155 nan 8.210 nan 0.000 0.424 16 G N 4.560 113.333 108.800 -0.046 0.000 2.225 16 G HA2 -0.153 3.810 3.960 0.006 0.000 0.267 16 G HA3 -0.153 3.810 3.960 0.006 0.000 0.267 16 G C 1.057 175.938 174.900 -0.032 0.000 1.024 16 G CA 0.560 45.631 45.100 -0.047 0.000 0.784 16 G HN 2.089 nan 8.290 nan 0.000 0.507 17 G N -3.646 105.141 108.800 -0.023 0.000 2.179 17 G HA2 0.311 4.274 3.960 0.006 0.000 0.260 17 G HA3 0.311 4.274 3.960 0.006 0.000 0.260 17 G C 0.431 175.321 174.900 -0.016 0.000 0.977 17 G CA 1.635 46.725 45.100 -0.016 0.000 0.641 17 G HN 2.298 nan 8.290 nan 0.000 0.533 18 Q N 0.095 119.883 119.800 -0.022 0.000 2.309 18 Q HA 0.851 5.194 4.340 0.006 0.000 0.264 18 Q C 0.156 176.145 176.000 -0.018 0.000 1.008 18 Q CA -0.562 55.229 55.803 -0.020 0.000 0.853 18 Q CB 1.099 29.822 28.738 -0.026 0.000 1.314 18 Q HN 0.893 nan 8.270 nan 0.000 0.448 19 L N 1.409 122.624 121.223 -0.014 0.000 2.350 19 L HA 0.616 4.959 4.340 0.006 0.000 0.275 19 L C 0.153 177.015 176.870 -0.014 0.000 1.099 19 L CA -0.482 54.351 54.840 -0.011 0.000 0.808 19 L CB 1.078 43.133 42.059 -0.007 0.000 1.149 19 L HN 0.723 nan 8.230 nan 0.000 0.442 20 K N 0.917 121.309 120.400 -0.013 0.000 2.512 20 K HA 0.569 4.892 4.320 0.006 0.000 0.263 20 K C -0.683 175.911 176.600 -0.011 0.000 0.966 20 K CA -0.703 55.575 56.287 -0.015 0.000 0.851 20 K CB 2.010 34.498 32.500 -0.021 0.000 1.395 20 K HN 0.595 nan 8.250 nan 0.000 0.440 21 E N 0.626 120.819 120.200 -0.011 0.000 2.249 21 E HA 0.649 5.003 4.350 0.006 0.000 0.280 21 E C -0.987 175.607 176.600 -0.011 0.000 1.016 21 E CA -0.530 55.865 56.400 -0.008 0.000 0.830 21 E CB 1.537 31.233 29.700 -0.007 0.000 1.081 21 E HN 0.639 nan 8.360 nan 0.000 0.395 22 A N 1.563 124.376 122.820 -0.010 0.000 2.556 22 A HA 0.751 5.074 4.320 0.006 0.000 0.294 22 A C -1.192 176.384 177.584 -0.013 0.000 1.091 22 A CA -0.602 51.427 52.037 -0.013 0.000 0.704 22 A CB 1.553 20.544 19.000 -0.015 0.000 1.300 22 A HN 1.132 nan 8.150 nan 0.000 0.406 23 L N 1.185 122.398 121.223 -0.016 0.000 2.289 23 L HA 0.577 4.921 4.340 0.006 0.000 0.285 23 L C -0.850 176.008 176.870 -0.021 0.000 1.049 23 L CA -0.280 54.549 54.840 -0.018 0.000 0.804 23 L CB 0.873 42.920 42.059 -0.020 0.000 1.195 23 L HN 0.586 nan 8.230 nan 0.000 0.428 24 L N 5.047 126.257 121.223 -0.023 0.000 2.342 24 L HA 0.285 4.628 4.340 0.006 0.000 0.285 24 L C -0.559 176.294 176.870 -0.028 0.000 1.095 24 L CA -0.048 54.777 54.840 -0.026 0.000 0.843 24 L CB 0.275 42.316 42.059 -0.029 0.000 1.201 24 L HN 0.598 nan 8.230 nan 0.000 0.445 25 D N 1.819 122.203 120.400 -0.027 0.000 2.446 25 D HA 0.102 4.745 4.640 0.006 0.000 0.251 25 D C 1.213 177.497 176.300 -0.027 0.000 1.137 25 D CA -0.390 53.593 54.000 -0.029 0.000 0.890 25 D CB 1.396 42.178 40.800 -0.029 0.000 1.071 25 D HN 0.553 nan 8.370 nan 0.000 0.528 26 T N -0.260 114.277 114.554 -0.027 0.000 2.962 26 T HA -0.016 4.337 4.350 0.006 0.000 0.270 26 T C 1.850 176.536 174.700 -0.022 0.000 1.088 26 T CA 0.880 62.967 62.100 -0.022 0.000 1.127 26 T CB -0.061 68.796 68.868 -0.018 0.000 0.883 26 T HN 0.292 nan 8.240 nan 0.000 0.493 27 G N 1.051 109.834 108.800 -0.029 0.000 2.598 27 G HA2 0.399 4.362 3.960 0.006 0.000 0.215 27 G HA3 0.399 4.362 3.960 0.006 0.000 0.215 27 G C 0.556 175.438 174.900 -0.031 0.000 1.131 27 G CA 0.145 45.227 45.100 -0.031 0.000 0.785 27 G HN 0.859 nan 8.290 nan 0.000 0.539 28 A N 0.505 123.308 122.820 -0.029 0.000 2.274 28 A HA 0.520 4.843 4.320 0.006 0.000 0.309 28 A C 0.737 178.309 177.584 -0.020 0.000 1.226 28 A CA -0.452 51.567 52.037 -0.029 0.000 0.853 28 A CB 0.787 19.769 19.000 -0.030 0.000 1.146 28 A HN 0.054 nan 8.150 nan 0.000 0.518 29 D N 0.991 121.380 120.400 -0.019 0.000 2.117 29 D HA -0.060 4.584 4.640 0.006 0.000 0.198 29 D C 0.049 176.346 176.300 -0.004 0.000 0.982 29 D CA 1.531 55.526 54.000 -0.009 0.000 0.828 29 D CB 0.204 41.001 40.800 -0.005 0.000 0.967 29 D HN 0.611 nan 8.370 nan 0.000 0.464 30 D N -0.465 119.930 120.400 -0.007 0.000 2.392 30 D HA 0.268 4.911 4.640 0.006 0.000 0.246 30 D C -0.318 175.980 176.300 -0.003 0.000 1.013 30 D CA -0.265 53.736 54.000 0.001 0.000 0.993 30 D CB 1.557 42.360 40.800 0.004 0.000 1.219 30 D HN -0.257 nan 8.370 nan 0.000 0.538 31 T N 0.585 115.142 114.554 0.005 0.000 2.749 31 T HA 0.429 4.783 4.350 0.006 0.000 0.287 31 T C -0.272 174.430 174.700 0.003 0.000 0.970 31 T CA -0.461 61.640 62.100 0.001 0.000 0.980 31 T CB 0.837 69.709 68.868 0.006 0.000 0.924 31 T HN 0.009 nan 8.240 nan 0.000 0.456 32 V N 5.781 125.691 119.914 -0.008 0.000 2.443 32 V HA 0.467 4.591 4.120 0.006 0.000 0.293 32 V C -0.324 175.759 176.094 -0.017 0.000 1.021 32 V CA -0.837 61.457 62.300 -0.010 0.000 0.848 32 V CB 1.474 33.285 31.823 -0.020 0.000 0.998 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.278 124.490 121.223 -0.019 0.000 2.331 33 L HA 0.577 4.921 4.340 0.006 0.000 0.275 33 L C 0.544 177.393 176.870 -0.035 0.000 1.022 33 L CA -0.793 54.029 54.840 -0.030 0.000 0.812 33 L CB 1.967 44.002 42.059 -0.041 0.000 1.257 33 L HN 0.612 nan 8.230 nan 0.000 0.435 34 E N 0.933 121.112 120.200 -0.035 0.000 2.458 34 E HA -0.033 4.320 4.350 0.006 0.000 0.264 34 E C -0.495 176.077 176.600 -0.046 0.000 1.097 34 E CA 0.107 56.485 56.400 -0.037 0.000 0.973 34 E CB 0.417 30.098 29.700 -0.032 0.000 0.963 34 E HN 0.424 nan 8.360 nan 0.000 0.451 35 E N 1.462 121.634 120.200 -0.047 0.000 2.415 35 E HA 0.101 4.454 4.350 0.006 0.000 0.263 35 E C -0.113 176.453 176.600 -0.056 0.000 0.995 35 E CA 0.557 56.923 56.400 -0.058 0.000 0.915 35 E CB 0.320 29.988 29.700 -0.053 0.000 0.951 35 E HN 0.300 nan 8.360 nan 0.000 0.449 36 M N 0.594 120.152 119.600 -0.069 0.000 2.895 36 M HA 0.385 4.868 4.480 0.006 0.000 0.271 36 M C -1.649 174.602 176.300 -0.082 0.000 1.174 36 M CA -0.954 54.304 55.300 -0.070 0.000 0.816 36 M CB 1.504 34.056 32.600 -0.081 0.000 1.647 36 M HN 0.074 nan 8.290 nan 0.000 0.506 37 N N 0.504 119.161 118.700 -0.071 0.000 2.479 37 N HA 0.791 5.535 4.740 0.006 0.000 0.285 37 N C -1.568 173.852 175.510 -0.149 0.000 1.075 37 N CA -0.520 52.493 53.050 -0.060 0.000 0.967 37 N CB 1.663 40.144 38.487 -0.011 0.000 1.137 37 N HN 0.433 nan 8.380 nan 0.000 0.472 38 L N 1.867 122.947 121.223 -0.237 0.000 2.371 38 L HA 0.619 4.962 4.340 0.006 0.000 0.262 38 L C -2.304 174.497 176.870 -0.115 0.000 1.006 38 L CA -1.988 52.632 54.840 -0.367 0.000 0.818 38 L CB 2.202 43.683 42.059 -0.963 0.000 1.354 38 L HN 0.364 nan 8.230 nan 0.000 0.415 39 P HA 0.506 nan 4.420 nan 0.000 0.278 39 P C -0.150 177.271 177.300 0.202 0.000 1.238 39 P CA 0.100 63.252 63.100 0.086 0.000 0.794 39 P CB 1.110 32.835 31.700 0.042 0.000 0.955 40 G N -0.919 108.017 108.800 0.225 0.000 2.566 40 G HA2 0.315 4.278 3.960 0.006 0.000 0.599 40 G HA3 0.315 4.278 3.960 0.006 0.000 0.599 40 G C -0.568 174.488 174.900 0.260 0.000 1.292 40 G CA -0.398 44.833 45.100 0.218 0.000 0.922 40 G HN 0.635 nan 8.290 nan 0.000 0.514 41 K N -0.105 120.372 120.400 0.129 0.000 2.237 41 K HA 0.652 4.976 4.320 0.006 0.000 0.270 41 K C 0.487 177.061 176.600 -0.043 0.000 1.015 41 K CA 0.698 56.977 56.287 -0.013 0.000 0.949 41 K CB 0.502 32.961 32.500 -0.068 0.000 0.976 41 K HN 1.796 nan 8.250 nan 0.000 0.472 42 W N -1.560 119.558 121.300 -0.303 0.000 2.902 42 W HA 0.787 5.451 4.660 0.006 0.000 0.346 42 W C -0.388 175.973 176.519 -0.264 0.000 1.139 42 W CA -0.718 56.320 57.345 -0.512 0.000 1.139 42 W CB 0.582 29.391 29.460 -1.084 0.000 1.439 42 W HN 0.810 nan 8.180 nan 0.000 0.558 43 K N 1.625 122.088 120.400 0.105 0.000 2.371 43 K HA 0.653 4.976 4.320 0.006 0.000 0.251 43 K C -3.062 173.715 176.600 0.295 0.000 0.934 43 K CA -1.711 54.604 56.287 0.045 0.000 0.798 43 K CB 0.951 33.446 32.500 -0.009 0.000 1.204 43 K HN 0.319 nan 8.250 nan 0.000 0.427 44 P HA 0.428 nan 4.420 nan 0.000 0.268 44 P C -0.391 176.996 177.300 0.145 0.000 1.205 44 P CA -0.046 63.224 63.100 0.284 0.000 0.771 44 P CB 0.953 32.783 31.700 0.216 0.000 0.858 45 K N 1.693 122.166 120.400 0.121 0.000 2.522 45 K HA 0.800 5.124 4.320 0.006 0.000 0.275 45 K C -0.991 175.663 176.600 0.090 0.000 1.006 45 K CA -0.698 55.643 56.287 0.090 0.000 0.890 45 K CB 1.415 33.963 32.500 0.080 0.000 1.475 45 K HN 0.497 nan 8.250 nan 0.000 0.441 46 M N 1.535 121.198 119.600 0.105 0.000 2.464 46 M HA 0.751 5.234 4.480 0.006 0.000 0.308 46 M C -0.480 175.940 176.300 0.200 0.000 1.127 46 M CA -1.087 54.305 55.300 0.154 0.000 0.913 46 M CB 1.786 34.485 32.600 0.166 0.000 1.689 46 M HN 0.807 nan 8.290 nan 0.000 0.445 47 I N -1.374 119.308 120.570 0.187 0.000 2.994 47 I HA 1.014 5.187 4.170 0.006 0.000 0.306 47 I C -0.724 175.261 176.117 -0.220 0.000 1.195 47 I CA -0.870 60.472 61.300 0.070 0.000 1.001 47 I CB 2.422 40.417 38.000 -0.007 0.000 1.244 47 I HN 0.684 nan 8.210 nan 0.000 0.437 48 G N 1.244 109.666 108.800 -0.630 0.000 2.452 48 G HA2 0.759 4.722 3.960 0.006 0.000 0.324 48 G HA3 0.759 4.722 3.960 0.006 0.000 0.324 48 G C -0.717 173.833 174.900 -0.582 0.000 1.214 48 G CA -0.524 43.791 45.100 -1.308 0.000 0.947 48 G HN 1.117 nan 8.290 nan 0.000 0.478 49 G N -0.158 108.371 108.800 -0.452 0.000 3.135 49 G HA2 0.428 4.392 3.960 0.006 0.000 0.278 49 G HA3 0.428 4.392 3.960 0.006 0.000 0.278 49 G C 0.710 175.503 174.900 -0.178 0.000 1.302 49 G CA -0.509 44.449 45.100 -0.237 0.000 0.880 49 G HN 0.629 nan 8.290 nan 0.000 0.574 50 I N 0.165 120.670 120.570 -0.108 0.000 2.394 50 I HA 0.035 4.208 4.170 0.006 0.000 0.251 50 I C 2.221 178.306 176.117 -0.053 0.000 1.136 50 I CA 1.639 62.898 61.300 -0.070 0.000 1.425 50 I CB 0.125 38.095 38.000 -0.051 0.000 1.079 50 I HN 0.491 nan 8.210 nan 0.000 0.425 51 G N -0.136 108.631 108.800 -0.056 0.000 3.042 51 G HA2 0.460 4.423 3.960 0.006 0.000 0.212 51 G HA3 0.460 4.423 3.960 0.006 0.000 0.212 51 G C 0.573 175.468 174.900 -0.008 0.000 1.166 51 G CA 0.482 45.566 45.100 -0.027 0.000 0.767 51 G HN 0.665 nan 8.290 nan 0.000 0.546 52 G N -0.877 107.900 108.800 -0.038 0.000 2.298 52 G HA2 0.133 4.096 3.960 0.006 0.000 0.309 52 G HA3 0.133 4.096 3.960 0.006 0.000 0.309 52 G C -1.094 173.763 174.900 -0.072 0.000 1.279 52 G CA -1.088 44.040 45.100 0.047 0.000 1.042 52 G HN 0.152 nan 8.290 nan 0.000 0.480 53 F N 0.788 120.738 119.950 -0.000 0.000 2.432 53 F HA 0.816 5.347 4.527 0.006 0.000 0.329 53 F C 1.107 176.907 175.800 0.000 0.000 1.076 53 F CA -0.290 57.711 58.000 0.001 0.000 1.018 53 F CB 1.699 40.701 39.000 0.003 0.000 1.201 53 F HN 0.633 nan 8.300 nan 0.000 0.489 54 I N -1.238 119.421 120.570 0.149 0.000 2.934 54 I HA 0.602 4.775 4.170 0.006 0.000 0.306 54 I C -1.372 174.802 176.117 0.096 0.000 1.110 54 I CA -1.278 60.074 61.300 0.087 0.000 1.019 54 I CB 2.343 40.357 38.000 0.024 0.000 1.227 54 I HN 0.374 nan 8.210 nan 0.000 0.434 55 K N 3.175 123.613 120.400 0.063 0.000 2.234 55 K HA 0.634 4.957 4.320 0.006 0.000 0.282 55 K C -0.600 176.009 176.600 0.015 0.000 1.039 55 K CA -0.612 55.706 56.287 0.051 0.000 0.928 55 K CB 1.874 34.402 32.500 0.047 0.000 1.039 55 K HN 0.574 nan 8.250 nan 0.000 0.470 56 V N -1.564 118.358 119.914 0.014 0.000 3.102 56 V HA 0.838 4.961 4.120 0.006 0.000 0.312 56 V C -0.627 175.428 176.094 -0.065 0.000 1.135 56 V CA -1.270 61.011 62.300 -0.032 0.000 1.022 56 V CB 1.633 33.453 31.823 -0.005 0.000 1.056 56 V HN 0.779 nan 8.190 nan 0.000 0.436 57 R N 1.098 121.486 120.500 -0.187 0.000 2.265 57 R HA 0.725 5.068 4.340 0.006 0.000 0.319 57 R C -0.244 176.009 176.300 -0.078 0.000 1.006 57 R CA -0.399 55.519 56.100 -0.304 0.000 0.880 57 R CB 0.933 30.643 30.300 -0.983 0.000 1.077 57 R HN 1.018 nan 8.270 nan 0.000 0.454 58 Q N 2.155 121.971 119.800 0.027 0.000 2.303 58 Q HA 0.416 4.759 4.340 0.006 0.000 0.257 58 Q C -1.462 174.529 176.000 -0.015 0.000 0.941 58 Q CA -0.465 55.370 55.803 0.055 0.000 0.931 58 Q CB 0.863 29.646 28.738 0.075 0.000 1.215 58 Q HN 0.724 nan 8.270 nan 0.000 0.437 59 Y N 2.499 122.868 120.300 0.116 0.000 2.335 59 Y HA 0.300 4.853 4.550 0.005 0.000 0.338 59 Y C -0.218 175.726 175.900 0.073 0.000 0.977 59 Y CA -0.808 57.361 58.100 0.115 0.000 1.114 59 Y CB 1.462 39.973 38.460 0.086 0.000 1.182 59 Y HN 0.582 nan 8.280 nan 0.000 0.463 60 D N 2.071 122.588 120.400 0.196 0.000 2.277 60 D HA 0.137 4.780 4.640 0.006 0.000 0.250 60 D C -0.127 176.242 176.300 0.116 0.000 1.032 60 D CA -0.347 53.729 54.000 0.126 0.000 0.947 60 D CB 1.304 42.154 40.800 0.082 0.000 1.159 60 D HN 0.594 nan 8.370 nan 0.000 0.460 61 Q N -0.002 119.846 119.800 0.081 0.000 2.453 61 Q HA -0.171 4.173 4.340 0.006 0.000 0.294 61 Q C -0.787 175.249 176.000 0.060 0.000 1.295 61 Q CA 0.264 56.104 55.803 0.061 0.000 0.853 61 Q CB -0.553 28.217 28.738 0.053 0.000 1.193 61 Q HN 0.354 nan 8.270 nan 0.000 0.461 62 I N 1.537 122.143 120.570 0.060 0.000 2.325 62 I HA 0.285 4.458 4.170 0.006 0.000 0.291 62 I C -1.960 174.169 176.117 0.019 0.000 1.019 62 I CA -2.268 59.053 61.300 0.035 0.000 1.302 62 I CB 0.599 38.611 38.000 0.020 0.000 1.401 62 I HN -0.020 nan 8.210 nan 0.000 0.485 63 P HA 0.213 nan 4.420 nan 0.000 0.271 63 P C -0.726 176.574 177.300 0.001 0.000 1.220 63 P CA -0.083 63.023 63.100 0.009 0.000 0.768 63 P CB 0.838 32.542 31.700 0.007 0.000 0.848 64 V N 2.886 122.804 119.914 0.007 0.000 2.577 64 V HA 0.315 4.439 4.120 0.006 0.000 0.303 64 V C -0.041 176.062 176.094 0.016 0.000 1.042 64 V CA -0.663 61.639 62.300 0.004 0.000 0.872 64 V CB 1.891 33.715 31.823 0.003 0.000 0.998 64 V HN 0.489 nan 8.190 nan 0.000 0.423 65 E N 4.581 124.790 120.200 0.015 0.000 2.156 65 E HA 0.626 4.979 4.350 0.006 0.000 0.279 65 E C -1.378 175.244 176.600 0.037 0.000 0.965 65 E CA -0.556 55.861 56.400 0.030 0.000 0.789 65 E CB 1.292 31.004 29.700 0.020 0.000 1.098 65 E HN 0.669 nan 8.360 nan 0.000 0.397 66 I N 4.640 125.248 120.570 0.063 0.000 2.411 66 I HA 0.164 4.338 4.170 0.006 0.000 0.284 66 I C -0.162 176.010 176.117 0.091 0.000 1.012 66 I CA -0.865 60.465 61.300 0.050 0.000 1.119 66 I CB 1.307 39.321 38.000 0.023 0.000 1.261 66 I HN 0.737 nan 8.210 nan 0.000 0.448 67 C N 5.404 124.748 119.300 0.074 0.000 3.886 67 C HA -0.173 4.291 4.460 0.006 0.000 0.295 67 C C 1.682 176.786 174.990 0.190 0.000 1.411 67 C CA 0.800 59.882 59.018 0.107 0.000 2.059 67 C CB -2.609 25.186 27.740 0.092 0.000 1.329 67 C HN 1.308 nan 8.230 nan 0.000 0.670 68 G N -1.325 107.544 108.800 0.114 0.000 2.205 68 G HA2 -0.245 3.719 3.960 0.006 0.000 0.261 68 G HA3 -0.245 3.719 3.960 0.006 0.000 0.261 68 G C -0.059 174.839 174.900 -0.005 0.000 0.980 68 G CA 0.544 45.671 45.100 0.044 0.000 0.632 68 G HN 0.866 nan 8.290 nan 0.000 0.533 69 H N 1.163 120.233 119.070 0.000 0.000 2.502 69 H HA 0.588 5.148 4.556 0.006 0.000 0.327 69 H C 0.629 175.957 175.328 0.000 0.000 1.099 69 H CA 0.297 56.346 56.048 0.001 0.000 1.323 69 H CB 1.255 31.017 29.762 0.001 0.000 1.450 69 H HN 0.556 nan 8.280 nan 0.000 0.502 70 K N 1.511 121.965 120.400 0.090 0.000 2.201 70 K HA 0.673 4.996 4.320 0.006 0.000 0.278 70 K C -0.491 176.143 176.600 0.057 0.000 1.027 70 K CA -0.326 55.993 56.287 0.053 0.000 0.909 70 K CB 1.181 33.694 32.500 0.021 0.000 1.062 70 K HN 0.771 nan 8.250 nan 0.000 0.465 71 A N 1.492 124.337 122.820 0.042 0.000 2.423 71 A HA 0.920 5.243 4.320 0.006 0.000 0.304 71 A C -0.936 176.663 177.584 0.025 0.000 1.104 71 A CA -0.722 51.335 52.037 0.033 0.000 0.757 71 A CB 1.029 20.047 19.000 0.029 0.000 1.313 71 A HN 0.739 nan 8.150 nan 0.000 0.423 72 I N 1.165 121.750 120.570 0.025 0.000 2.529 72 I HA 0.612 4.785 4.170 0.006 0.000 0.284 72 I C 0.345 176.479 176.117 0.029 0.000 1.088 72 I CA -0.157 61.158 61.300 0.025 0.000 1.062 72 I CB 1.939 39.953 38.000 0.024 0.000 1.218 72 I HN 0.953 nan 8.210 nan 0.000 0.442 73 G N 3.280 112.100 108.800 0.033 0.000 2.570 73 G HA2 0.377 4.340 3.960 0.006 0.000 0.310 73 G HA3 0.377 4.340 3.960 0.006 0.000 0.310 73 G C -1.208 173.723 174.900 0.052 0.000 1.266 73 G CA -0.396 44.727 45.100 0.039 0.000 0.825 73 G HN 0.267 nan 8.290 nan 0.000 0.483 74 T N 0.548 115.134 114.554 0.054 0.000 2.814 74 T HA 0.497 4.851 4.350 0.006 0.000 0.297 74 T C -0.274 174.468 174.700 0.069 0.000 0.956 74 T CA 0.100 62.243 62.100 0.073 0.000 1.123 74 T CB 1.182 70.088 68.868 0.064 0.000 0.902 74 T HN 0.480 nan 8.240 nan 0.000 0.528 75 V N 5.430 125.405 119.914 0.101 0.000 2.487 75 V HA 0.430 4.553 4.120 0.006 0.000 0.298 75 V C -0.220 175.956 176.094 0.136 0.000 1.028 75 V CA -0.890 61.461 62.300 0.085 0.000 0.860 75 V CB 1.599 33.451 31.823 0.048 0.000 0.991 75 V HN 0.718 nan 8.190 nan 0.000 0.427 76 L N 5.182 126.456 121.223 0.084 0.000 2.295 76 L HA 0.691 5.034 4.340 0.006 0.000 0.285 76 L C -0.603 176.296 176.870 0.049 0.000 1.035 76 L CA -0.775 54.112 54.840 0.078 0.000 0.806 76 L CB 1.770 43.853 42.059 0.041 0.000 1.214 76 L HN 0.321 nan 8.230 nan 0.000 0.426 77 V N 2.145 122.086 119.914 0.045 0.000 2.448 77 V HA 0.922 5.045 4.120 0.006 0.000 0.295 77 V C 0.355 176.412 176.094 -0.061 0.000 1.025 77 V CA -0.203 62.092 62.300 -0.007 0.000 0.859 77 V CB 1.391 33.225 31.823 0.018 0.000 0.988 77 V HN 1.002 nan 8.190 nan 0.000 0.431 78 G N 5.227 113.995 108.800 -0.054 0.000 2.489 78 G HA2 0.537 4.501 3.960 0.006 0.000 0.305 78 G HA3 0.537 4.501 3.960 0.006 0.000 0.305 78 G C -3.368 171.506 174.900 -0.043 0.000 1.311 78 G CA -0.813 44.252 45.100 -0.057 0.000 0.813 78 G HN 0.412 nan 8.290 nan 0.000 0.480 79 P HA 0.356 nan 4.420 nan 0.000 0.269 79 P C -0.537 176.748 177.300 -0.025 0.000 1.263 79 P CA 0.425 63.509 63.100 -0.026 0.000 0.813 79 P CB 1.140 32.830 31.700 -0.018 0.000 0.868 80 S N 4.157 119.842 115.700 -0.026 0.000 2.541 80 S HA 0.583 5.056 4.470 0.006 0.000 0.271 80 S C -2.040 172.546 174.600 -0.023 0.000 1.133 80 S CA -1.407 56.778 58.200 -0.025 0.000 0.876 80 S CB 1.480 64.663 63.200 -0.028 0.000 1.105 80 S HN 0.158 nan 8.310 nan 0.000 0.470 81 P HA 0.206 nan 4.420 nan 0.000 0.236 81 P C -0.280 177.008 177.300 -0.019 0.000 1.177 81 P CA 0.339 63.428 63.100 -0.018 0.000 0.773 81 P CB 0.106 31.796 31.700 -0.017 0.000 0.878 82 V N 0.509 120.410 119.914 -0.021 0.000 2.971 82 V HA 0.255 4.378 4.120 0.006 0.000 0.309 82 V C -0.486 175.594 176.094 -0.023 0.000 1.130 82 V CA -0.963 61.324 62.300 -0.021 0.000 0.964 82 V CB 2.237 34.048 31.823 -0.020 0.000 1.029 82 V HN -0.105 nan 8.190 nan 0.000 0.427 83 N N 3.353 122.040 118.700 -0.022 0.000 2.430 83 N HA 0.493 5.237 4.740 0.006 0.000 0.265 83 N C -0.826 174.671 175.510 -0.021 0.000 1.100 83 N CA 0.063 53.099 53.050 -0.023 0.000 0.961 83 N CB 1.332 39.806 38.487 -0.022 0.000 1.075 83 N HN 0.533 nan 8.380 nan 0.000 0.478 84 I N 3.388 123.945 120.570 -0.022 0.000 2.362 84 I HA 0.271 4.444 4.170 0.006 0.000 0.289 84 I C -0.102 176.004 176.117 -0.018 0.000 0.994 84 I CA -0.689 60.598 61.300 -0.022 0.000 1.158 84 I CB 1.461 39.446 38.000 -0.025 0.000 1.315 84 I HN 0.176 nan 8.210 nan 0.000 0.451 85 I N 5.895 126.454 120.570 -0.018 0.000 2.301 85 I HA 0.342 4.515 4.170 0.006 0.000 0.292 85 I C 0.906 177.013 176.117 -0.016 0.000 1.046 85 I CA 0.085 61.376 61.300 -0.015 0.000 1.282 85 I CB 0.317 38.307 38.000 -0.016 0.000 1.409 85 I HN 0.612 nan 8.210 nan 0.000 0.484 86 G N 5.810 114.603 108.800 -0.012 0.000 2.557 86 G HA2 0.390 4.353 3.960 0.006 0.000 0.302 86 G HA3 0.390 4.353 3.960 0.006 0.000 0.302 86 G C 0.853 175.748 174.900 -0.009 0.000 1.311 86 G CA -0.529 44.564 45.100 -0.012 0.000 1.030 86 G HN 0.553 nan 8.290 nan 0.000 0.509 87 R N 0.067 120.563 120.500 -0.008 0.000 2.148 87 R HA -0.113 4.230 4.340 0.006 0.000 0.227 87 R C 2.450 178.749 176.300 -0.000 0.000 1.103 87 R CA 1.277 57.374 56.100 -0.005 0.000 0.983 87 R CB -0.150 30.148 30.300 -0.004 0.000 0.874 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.294 119.997 118.700 0.004 0.000 2.192 88 N HA -0.209 4.535 4.740 0.006 0.000 0.188 88 N C 1.532 177.048 175.510 0.009 0.000 1.013 88 N CA 1.540 54.596 53.050 0.009 0.000 0.863 88 N CB -0.294 38.202 38.487 0.015 0.000 0.990 88 N HN 0.298 nan 8.380 nan 0.000 0.430 89 L N -0.218 121.008 121.223 0.006 0.000 2.357 89 L HA 0.196 4.540 4.340 0.006 0.000 0.211 89 L C 2.511 179.380 176.870 -0.001 0.000 1.075 89 L CA 0.056 54.900 54.840 0.006 0.000 0.830 89 L CB -0.235 41.828 42.059 0.006 0.000 0.996 89 L HN 0.001 nan 8.230 nan 0.000 0.467 90 L N 0.345 121.562 121.223 -0.009 0.000 2.079 90 L HA -0.205 4.138 4.340 0.006 0.000 0.210 90 L C 2.820 179.680 176.870 -0.016 0.000 1.081 90 L CA 2.033 56.862 54.840 -0.019 0.000 0.752 90 L CB -0.991 41.055 42.059 -0.021 0.000 0.896 90 L HN 0.463 nan 8.230 nan 0.000 0.433 91 T N -3.617 110.933 114.554 -0.006 0.000 2.867 91 T HA -0.194 4.160 4.350 0.006 0.000 0.268 91 T C 1.742 176.445 174.700 0.004 0.000 1.057 91 T CA 0.824 62.923 62.100 -0.002 0.000 1.136 91 T CB -0.257 68.612 68.868 0.003 0.000 0.874 91 T HN 0.387 nan 8.240 nan 0.000 0.466 92 Q N 1.047 120.853 119.800 0.009 0.000 2.224 92 Q HA 0.081 4.424 4.340 0.006 0.000 0.203 92 Q C 2.322 178.340 176.000 0.030 0.000 0.970 92 Q CA 1.312 57.127 55.803 0.020 0.000 0.865 92 Q CB -0.465 28.287 28.738 0.023 0.000 0.922 92 Q HN 0.835 nan 8.270 nan 0.000 0.445 93 I N -3.918 116.662 120.570 0.016 0.000 3.812 93 I HA 0.353 4.526 4.170 0.006 0.000 0.320 93 I C 0.770 176.877 176.117 -0.015 0.000 1.276 93 I CA 0.500 61.811 61.300 0.017 0.000 1.164 93 I CB -0.076 37.896 38.000 -0.048 0.000 1.009 93 I HN 0.144 nan 8.210 nan 0.000 0.431 94 G N 1.453 110.249 108.800 -0.007 0.000 2.160 94 G HA2 -0.296 3.667 3.960 0.006 0.000 0.244 94 G HA3 -0.296 3.667 3.960 0.006 0.000 0.244 94 G C 0.200 175.080 174.900 -0.033 0.000 1.022 94 G CA 0.050 45.145 45.100 -0.008 0.000 0.741 94 G HN 0.581 nan 8.290 nan 0.000 0.508 95 C N 2.251 121.524 119.300 -0.045 0.000 2.576 95 C HA 0.751 5.214 4.460 0.006 0.000 0.401 95 C C 1.306 176.280 174.990 -0.027 0.000 1.314 95 C CA 0.744 59.732 59.018 -0.050 0.000 1.855 95 C CB -0.691 27.015 27.740 -0.057 0.000 2.537 95 C HN 0.976 nan 8.230 nan 0.000 0.578 96 T N 4.615 119.156 114.554 -0.022 0.000 2.926 96 T HA 0.647 5.001 4.350 0.006 0.000 0.289 96 T C -0.729 173.973 174.700 0.002 0.000 1.054 96 T CA -0.837 61.257 62.100 -0.009 0.000 1.015 96 T CB 1.074 69.935 68.868 -0.011 0.000 1.167 96 T HN 0.592 nan 8.240 nan 0.000 0.526 97 L N 1.782 123.017 121.223 0.021 0.000 2.309 97 L HA 0.561 4.905 4.340 0.006 0.000 0.282 97 L C -0.120 176.794 176.870 0.074 0.000 1.036 97 L CA -0.869 54.006 54.840 0.058 0.000 0.806 97 L CB 1.197 43.311 42.059 0.091 0.000 1.220 97 L HN 0.697 nan 8.230 nan 0.000 0.429 98 N N 3.770 122.533 118.700 0.106 0.000 2.260 98 N HA 0.660 5.403 4.740 0.006 0.000 0.293 98 N C -1.260 174.367 175.510 0.194 0.000 1.058 98 N CA -0.313 52.769 53.050 0.053 0.000 0.824 98 N CB 2.879 41.370 38.487 0.007 0.000 1.551 98 N HN 0.398 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.533 4.527 0.011 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574