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 1zbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK VIGTVLVGPT PTNVIGRNLL 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.833 120.648 119.800 0.026 0.000 2.325 2 Q HA 0.708 5.050 4.340 0.003 0.000 0.270 2 Q C -1.372 174.647 176.000 0.032 0.000 1.020 2 Q CA -0.604 55.214 55.803 0.026 0.000 0.785 2 Q CB 1.296 30.053 28.738 0.031 0.000 1.259 2 Q HN 0.412 nan 8.270 nan 0.000 0.452 3 I N 3.604 124.189 120.570 0.026 0.000 2.389 3 I HA 0.309 4.480 4.170 0.003 0.000 0.288 3 I C 0.331 176.463 176.117 0.024 0.000 0.999 3 I CA -0.570 60.747 61.300 0.028 0.000 1.129 3 I CB 2.025 40.034 38.000 0.015 0.000 1.288 3 I HN 0.692 nan 8.210 nan 0.000 0.444 4 T N 3.554 118.139 114.554 0.051 0.000 2.824 4 T HA 0.534 4.885 4.350 0.003 0.000 0.277 4 T C 0.381 175.056 174.700 -0.043 0.000 0.975 4 T CA -0.639 61.480 62.100 0.031 0.000 0.966 4 T CB 1.301 70.284 68.868 0.191 0.000 1.054 4 T HN 0.463 nan 8.240 nan 0.000 0.533 5 L N -0.530 120.547 121.223 -0.242 0.000 3.066 5 L HA 0.336 4.678 4.340 0.003 0.000 0.265 5 L C 1.024 177.725 176.870 -0.282 0.000 1.232 5 L CA -0.585 54.111 54.840 -0.240 0.000 1.031 5 L CB -0.179 41.723 42.059 -0.262 0.000 1.379 5 L HN 0.751 nan 8.230 nan 0.000 0.563 6 W N 1.310 122.607 121.300 -0.006 0.000 2.374 6 W HA -0.109 4.552 4.660 0.001 0.000 0.288 6 W C 1.491 178.005 176.519 -0.008 0.000 1.218 6 W CA 0.493 57.834 57.345 -0.007 0.000 1.245 6 W CB 0.039 29.496 29.460 -0.005 0.000 1.126 6 W HN 0.287 nan 8.180 nan 0.000 0.545 7 Q N -0.196 119.702 119.800 0.163 0.000 2.496 7 Q HA 0.504 4.846 4.340 0.003 0.000 0.286 7 Q C -0.453 175.567 176.000 0.034 0.000 1.103 7 Q CA -1.159 54.697 55.803 0.088 0.000 0.813 7 Q CB 0.985 29.777 28.738 0.091 0.000 1.444 7 Q HN -0.057 nan 8.270 nan 0.000 0.443 8 R N 1.341 121.852 120.500 0.019 0.000 2.537 8 R HA 0.078 4.420 4.340 0.003 0.000 0.281 8 R C -1.851 174.451 176.300 0.004 0.000 0.988 8 R CA -0.827 55.273 56.100 0.002 0.000 1.077 8 R CB -0.162 30.138 30.300 -0.000 0.000 0.932 8 R HN 0.451 nan 8.270 nan 0.000 0.409 9 P HA 0.031 nan 4.420 nan 0.000 0.235 9 P C -0.870 176.430 177.300 -0.001 0.000 1.765 9 P CA -0.061 63.037 63.100 -0.003 0.000 1.034 9 P CB 0.150 31.842 31.700 -0.014 0.000 1.984 10 L N 2.013 123.238 121.223 0.004 0.000 2.305 10 L HA 0.353 4.694 4.340 0.003 0.000 0.281 10 L C 0.561 177.435 176.870 0.007 0.000 1.085 10 L CA -0.401 54.441 54.840 0.003 0.000 0.813 10 L CB 1.242 43.303 42.059 0.005 0.000 1.157 10 L HN 0.001 nan 8.230 nan 0.000 0.436 11 V N 1.858 121.775 119.914 0.005 0.000 2.962 11 V HA 0.490 4.612 4.120 0.003 0.000 0.313 11 V C -0.176 175.923 176.094 0.008 0.000 1.099 11 V CA -0.650 61.655 62.300 0.009 0.000 0.971 11 V CB 2.839 34.667 31.823 0.009 0.000 1.028 11 V HN 0.852 nan 8.190 nan 0.000 0.430 12 T N 6.075 120.635 114.554 0.011 0.000 2.851 12 T HA 0.532 4.884 4.350 0.003 0.000 0.298 12 T C -0.104 174.603 174.700 0.010 0.000 0.977 12 T CA 0.218 62.323 62.100 0.008 0.000 1.126 12 T CB 0.195 69.068 68.868 0.008 0.000 0.916 12 T HN 0.614 nan 8.240 nan 0.000 0.529 13 I N -0.507 120.066 120.570 0.005 0.000 3.067 13 I HA 0.786 4.958 4.170 0.003 0.000 0.312 13 I C -0.614 175.504 176.117 0.000 0.000 1.073 13 I CA -1.334 59.969 61.300 0.006 0.000 1.016 13 I CB 2.200 40.201 38.000 0.001 0.000 1.227 13 I HN 0.331 nan 8.210 nan 0.000 0.456 14 K N 3.593 123.993 120.400 0.000 0.000 2.507 14 K HA 0.651 4.973 4.320 0.003 0.000 0.252 14 K C -1.796 174.799 176.600 -0.009 0.000 0.943 14 K CA -0.532 55.753 56.287 -0.005 0.000 0.808 14 K CB 1.797 34.296 32.500 -0.002 0.000 1.142 14 K HN 0.696 nan 8.250 nan 0.000 0.426 15 I N 2.014 122.574 120.570 -0.017 0.000 2.498 15 I HA 0.294 4.466 4.170 0.003 0.000 0.290 15 I C 0.794 176.896 176.117 -0.025 0.000 1.032 15 I CA -0.971 60.315 61.300 -0.024 0.000 1.073 15 I CB 2.018 39.994 38.000 -0.040 0.000 1.251 15 I HN 0.883 nan 8.210 nan 0.000 0.426 16 G N 4.172 112.959 108.800 -0.021 0.000 2.395 16 G HA2 -0.105 3.857 3.960 0.003 0.000 0.300 16 G HA3 -0.105 3.857 3.960 0.003 0.000 0.300 16 G C 1.072 175.963 174.900 -0.015 0.000 0.998 16 G CA 0.878 45.966 45.100 -0.019 0.000 1.046 16 G HN 1.617 nan 8.290 nan 0.000 0.513 17 G N -1.766 107.027 108.800 -0.012 0.000 2.284 17 G HA2 -0.326 3.636 3.960 0.003 0.000 0.261 17 G HA3 -0.326 3.636 3.960 0.003 0.000 0.261 17 G C 0.473 175.366 174.900 -0.011 0.000 0.997 17 G CA 0.990 46.084 45.100 -0.009 0.000 0.621 17 G HN 1.082 nan 8.290 nan 0.000 0.534 18 Q N 0.391 120.182 119.800 -0.015 0.000 2.288 18 Q HA 0.521 4.862 4.340 0.003 0.000 0.258 18 Q C 0.568 176.559 176.000 -0.014 0.000 0.957 18 Q CA -0.307 55.487 55.803 -0.016 0.000 0.919 18 Q CB 1.138 29.864 28.738 -0.021 0.000 1.185 18 Q HN 0.466 nan 8.270 nan 0.000 0.408 19 L N 4.271 125.488 121.223 -0.011 0.000 2.410 19 L HA 0.253 4.595 4.340 0.003 0.000 0.273 19 L C 0.418 177.282 176.870 -0.011 0.000 1.152 19 L CA 0.408 55.243 54.840 -0.008 0.000 0.855 19 L CB 0.050 42.105 42.059 -0.005 0.000 1.129 19 L HN 0.578 nan 8.230 nan 0.000 0.463 20 K N 2.151 122.544 120.400 -0.010 0.000 2.507 20 K HA 0.558 4.880 4.320 0.003 0.000 0.284 20 K C -1.388 175.206 176.600 -0.009 0.000 1.038 20 K CA -1.045 55.235 56.287 -0.012 0.000 0.903 20 K CB 2.054 34.543 32.500 -0.019 0.000 1.531 20 K HN 0.356 nan 8.250 nan 0.000 0.430 21 E N 0.194 120.388 120.200 -0.010 0.000 2.199 21 E HA 0.605 4.957 4.350 0.003 0.000 0.269 21 E C -1.697 174.898 176.600 -0.009 0.000 0.899 21 E CA -0.866 55.529 56.400 -0.007 0.000 0.772 21 E CB 1.958 31.654 29.700 -0.006 0.000 1.155 21 E HN 0.668 nan 8.360 nan 0.000 0.408 22 A N 3.751 126.567 122.820 -0.007 0.000 2.539 22 A HA 0.511 4.833 4.320 0.003 0.000 0.296 22 A C -1.811 175.769 177.584 -0.008 0.000 1.073 22 A CA -0.748 51.283 52.037 -0.010 0.000 0.700 22 A CB 1.374 20.368 19.000 -0.010 0.000 1.296 22 A HN 0.543 nan 8.150 nan 0.000 0.405 23 L N 1.868 123.084 121.223 -0.011 0.000 2.276 23 L HA 0.546 4.888 4.340 0.003 0.000 0.286 23 L C -0.958 175.904 176.870 -0.014 0.000 1.061 23 L CA -0.522 54.311 54.840 -0.012 0.000 0.807 23 L CB 0.753 42.803 42.059 -0.015 0.000 1.177 23 L HN 0.551 nan 8.230 nan 0.000 0.429 24 L N 5.278 126.493 121.223 -0.014 0.000 2.456 24 L HA 0.256 4.598 4.340 0.003 0.000 0.277 24 L C -0.174 176.684 176.870 -0.020 0.000 1.124 24 L CA 0.482 55.312 54.840 -0.017 0.000 0.880 24 L CB -0.136 41.912 42.059 -0.017 0.000 1.192 24 L HN 0.556 nan 8.230 nan 0.000 0.463 25 D N 1.264 121.651 120.400 -0.020 0.000 2.440 25 D HA 0.162 4.804 4.640 0.003 0.000 0.252 25 D C 1.100 177.388 176.300 -0.021 0.000 1.180 25 D CA -0.142 53.845 54.000 -0.023 0.000 0.894 25 D CB 1.260 42.046 40.800 -0.023 0.000 1.111 25 D HN 0.615 nan 8.370 nan 0.000 0.544 26 T N -0.288 114.253 114.554 -0.022 0.000 3.035 26 T HA 0.047 4.399 4.350 0.003 0.000 0.268 26 T C 1.696 176.385 174.700 -0.017 0.000 1.109 26 T CA 0.705 62.795 62.100 -0.017 0.000 1.119 26 T CB 0.097 68.958 68.868 -0.013 0.000 0.900 26 T HN 0.290 nan 8.240 nan 0.000 0.503 27 G N 0.710 109.496 108.800 -0.023 0.000 2.920 27 G HA2 0.478 4.439 3.960 0.003 0.000 0.208 27 G HA3 0.478 4.439 3.960 0.003 0.000 0.208 27 G C 0.478 175.363 174.900 -0.025 0.000 1.159 27 G CA 0.023 45.108 45.100 -0.025 0.000 0.784 27 G HN 0.804 nan 8.290 nan 0.000 0.535 28 A N 0.568 123.375 122.820 -0.022 0.000 2.252 28 A HA 0.510 4.831 4.320 0.003 0.000 0.309 28 A C 0.707 178.283 177.584 -0.012 0.000 1.285 28 A CA -0.475 51.550 52.037 -0.020 0.000 0.900 28 A CB 0.704 19.693 19.000 -0.019 0.000 1.157 28 A HN 0.057 nan 8.150 nan 0.000 0.536 29 D N 1.010 121.404 120.400 -0.009 0.000 2.178 29 D HA -0.043 4.599 4.640 0.003 0.000 0.202 29 D C -0.009 176.293 176.300 0.004 0.000 0.974 29 D CA 1.552 55.552 54.000 -0.001 0.000 0.841 29 D CB 0.269 41.071 40.800 0.003 0.000 0.953 29 D HN 0.624 nan 8.370 nan 0.000 0.478 30 D N -0.696 119.706 120.400 0.004 0.000 2.490 30 D HA 0.232 4.874 4.640 0.003 0.000 0.232 30 D C -0.426 175.878 176.300 0.006 0.000 1.053 30 D CA -0.371 53.636 54.000 0.011 0.000 0.914 30 D CB 1.729 42.541 40.800 0.020 0.000 1.431 30 D HN -0.278 nan 8.370 nan 0.000 0.483 31 T N 0.704 115.265 114.554 0.011 0.000 2.771 31 T HA 0.403 4.755 4.350 0.003 0.000 0.291 31 T C -0.019 174.686 174.700 0.008 0.000 0.954 31 T CA -0.410 61.693 62.100 0.006 0.000 1.045 31 T CB 0.763 69.635 68.868 0.008 0.000 0.917 31 T HN 0.038 nan 8.240 nan 0.000 0.484 32 V N 5.693 125.606 119.914 -0.002 0.000 2.487 32 V HA 0.539 4.661 4.120 0.003 0.000 0.298 32 V C -0.313 175.772 176.094 -0.016 0.000 1.028 32 V CA -0.863 61.434 62.300 -0.004 0.000 0.860 32 V CB 1.499 33.317 31.823 -0.007 0.000 0.991 32 V HN 0.718 nan 8.190 nan 0.000 0.427 33 L N 2.977 124.186 121.223 -0.023 0.000 2.354 33 L HA 0.591 4.933 4.340 0.003 0.000 0.269 33 L C 0.403 177.246 176.870 -0.045 0.000 1.005 33 L CA -0.786 54.031 54.840 -0.038 0.000 0.819 33 L CB 2.170 44.196 42.059 -0.055 0.000 1.311 33 L HN 0.591 nan 8.230 nan 0.000 0.423 34 E N 0.693 120.867 120.200 -0.044 0.000 2.461 34 E HA -0.066 4.285 4.350 0.003 0.000 0.263 34 E C -0.395 176.168 176.600 -0.062 0.000 1.143 34 E CA -0.061 56.311 56.400 -0.046 0.000 0.994 34 E CB 0.464 30.141 29.700 -0.038 0.000 0.973 34 E HN 0.383 nan 8.360 nan 0.000 0.457 35 E N 1.798 121.962 120.200 -0.059 0.000 2.465 35 E HA 0.040 4.391 4.350 0.003 0.000 0.260 35 E C -0.561 175.995 176.600 -0.073 0.000 0.980 35 E CA 0.713 57.071 56.400 -0.071 0.000 0.927 35 E CB 0.126 29.792 29.700 -0.056 0.000 0.934 35 E HN 0.426 nan 8.360 nan 0.000 0.459 36 M N 0.819 120.361 119.600 -0.098 0.000 2.956 36 M HA 0.377 4.859 4.480 0.003 0.000 0.272 36 M C -1.211 175.012 176.300 -0.129 0.000 1.132 36 M CA -0.886 54.355 55.300 -0.098 0.000 0.805 36 M CB 1.347 33.887 32.600 -0.100 0.000 1.639 36 M HN 0.107 nan 8.290 nan 0.000 0.520 37 S N 1.894 117.532 115.700 -0.104 0.000 2.465 37 S HA 0.677 5.149 4.470 0.003 0.000 0.279 37 S C -0.778 173.730 174.600 -0.155 0.000 1.201 37 S CA -0.586 57.556 58.200 -0.097 0.000 1.053 37 S CB 0.387 63.559 63.200 -0.046 0.000 0.953 37 S HN 0.389 nan 8.310 nan 0.000 0.488 38 L N 5.242 126.320 121.223 -0.242 0.000 2.342 38 L HA 0.619 4.961 4.340 0.003 0.000 0.271 38 L C -2.045 174.779 176.870 -0.077 0.000 1.008 38 L CA -2.366 52.290 54.840 -0.306 0.000 0.818 38 L CB 0.827 42.365 42.059 -0.869 0.000 1.296 38 L HN 0.362 nan 8.230 nan 0.000 0.427 39 P HA 0.371 nan 4.420 nan 0.000 0.272 39 P C 0.191 177.616 177.300 0.208 0.000 1.223 39 P CA 0.259 63.413 63.100 0.090 0.000 0.784 39 P CB 0.861 32.595 31.700 0.057 0.000 0.923 40 G N 2.096 111.012 108.800 0.192 0.000 2.542 40 G HA2 -0.185 3.777 3.960 0.003 0.000 0.235 40 G HA3 -0.185 3.777 3.960 0.003 0.000 0.235 40 G C -0.725 174.317 174.900 0.236 0.000 1.286 40 G CA -0.588 44.625 45.100 0.188 0.000 0.904 40 G HN 0.734 nan 8.290 nan 0.000 0.577 41 R N -0.185 120.399 120.500 0.139 0.000 2.720 41 R HA 0.660 5.002 4.340 0.003 0.000 0.272 41 R C -0.031 176.232 176.300 -0.063 0.000 0.991 41 R CA -0.322 55.793 56.100 0.025 0.000 1.010 41 R CB 1.539 31.801 30.300 -0.063 0.000 1.141 41 R HN 0.798 nan 8.270 nan 0.000 0.494 42 W N 0.976 122.063 121.300 -0.355 0.000 2.864 42 W HA 0.541 5.202 4.660 0.003 0.000 0.343 42 W C -1.295 175.051 176.519 -0.288 0.000 1.109 42 W CA -1.062 55.943 57.345 -0.566 0.000 1.192 42 W CB 0.815 29.619 29.460 -1.094 0.000 1.426 42 W HN 0.528 nan 8.180 nan 0.000 0.529 43 K N 1.693 122.109 120.400 0.026 0.000 2.350 43 K HA 0.706 5.028 4.320 0.003 0.000 0.241 43 K C -2.790 173.950 176.600 0.234 0.000 0.994 43 K CA -1.903 54.365 56.287 -0.032 0.000 0.839 43 K CB 2.267 34.733 32.500 -0.057 0.000 1.244 43 K HN 0.050 nan 8.250 nan 0.000 0.443 44 P HA 0.258 nan 4.420 nan 0.000 0.282 44 P C -1.462 175.920 177.300 0.137 0.000 1.249 44 P CA -0.463 62.784 63.100 0.245 0.000 0.806 44 P CB 1.270 33.071 31.700 0.168 0.000 0.984 45 K N 2.172 122.653 120.400 0.134 0.000 2.527 45 K HA 0.527 4.849 4.320 0.003 0.000 0.260 45 K C -1.000 175.660 176.600 0.100 0.000 0.937 45 K CA -0.680 55.666 56.287 0.099 0.000 0.826 45 K CB 1.843 34.399 32.500 0.093 0.000 1.359 45 K HN 0.445 nan 8.250 nan 0.000 0.434 46 M N 5.326 124.987 119.600 0.103 0.000 2.436 46 M HA 0.518 5.000 4.480 0.003 0.000 0.331 46 M C -0.299 176.121 176.300 0.201 0.000 1.135 46 M CA -0.976 54.411 55.300 0.145 0.000 0.987 46 M CB 1.501 34.173 32.600 0.121 0.000 1.687 46 M HN 0.579 nan 8.290 nan 0.000 0.445 47 I N -1.128 119.578 120.570 0.227 0.000 2.865 47 I HA 0.945 5.116 4.170 0.003 0.000 0.302 47 I C -0.422 175.711 176.117 0.028 0.000 1.140 47 I CA -0.913 60.481 61.300 0.156 0.000 1.021 47 I CB 2.341 40.376 38.000 0.057 0.000 1.233 47 I HN 0.666 nan 8.210 nan 0.000 0.427 48 G N 1.686 110.334 108.800 -0.253 0.000 2.388 48 G HA2 0.697 4.659 3.960 0.003 0.000 0.330 48 G HA3 0.697 4.659 3.960 0.003 0.000 0.330 48 G C -0.494 174.177 174.900 -0.382 0.000 1.142 48 G CA -0.547 44.095 45.100 -0.762 0.000 0.908 48 G HN 1.083 nan 8.290 nan 0.000 0.473 49 G N 0.282 108.877 108.800 -0.341 0.000 3.108 49 G HA2 0.432 4.394 3.960 0.003 0.000 0.268 49 G HA3 0.432 4.394 3.960 0.003 0.000 0.268 49 G C 0.828 175.620 174.900 -0.180 0.000 1.361 49 G CA -0.582 44.399 45.100 -0.197 0.000 1.047 49 G HN 0.615 nan 8.290 nan 0.000 0.540 50 I N 0.199 120.701 120.570 -0.114 0.000 2.264 50 I HA -0.049 4.123 4.170 0.003 0.000 0.248 50 I C 2.449 178.520 176.117 -0.077 0.000 1.111 50 I CA 2.434 63.682 61.300 -0.086 0.000 1.382 50 I CB -0.081 37.883 38.000 -0.060 0.000 1.060 50 I HN 0.478 nan 8.210 nan 0.000 0.418 51 G N -0.668 108.089 108.800 -0.072 0.000 2.712 51 G HA2 0.426 4.388 3.960 0.003 0.000 0.212 51 G HA3 0.426 4.388 3.960 0.003 0.000 0.212 51 G C 0.738 175.611 174.900 -0.044 0.000 1.142 51 G CA 0.510 45.582 45.100 -0.047 0.000 0.789 51 G HN 0.855 nan 8.290 nan 0.000 0.535 52 G N -1.324 107.415 108.800 -0.102 0.000 2.315 52 G HA2 0.167 4.129 3.960 0.003 0.000 0.296 52 G HA3 0.167 4.129 3.960 0.003 0.000 0.296 52 G C -1.036 173.756 174.900 -0.181 0.000 1.289 52 G CA -1.107 43.942 45.100 -0.085 0.000 0.996 52 G HN 0.126 nan 8.290 nan 0.000 0.487 53 F N 0.753 120.705 119.950 0.003 0.000 2.379 53 F HA 0.753 5.282 4.527 0.003 0.000 0.332 53 F C 1.190 176.993 175.800 0.005 0.000 1.096 53 F CA 0.086 58.089 58.000 0.005 0.000 1.105 53 F CB 1.500 40.504 39.000 0.007 0.000 1.189 53 F HN 0.606 nan 8.300 nan 0.000 0.515 54 I N -1.008 119.674 120.570 0.186 0.000 2.934 54 I HA 0.576 4.747 4.170 0.003 0.000 0.306 54 I C -1.431 174.753 176.117 0.112 0.000 1.110 54 I CA -1.209 60.158 61.300 0.111 0.000 1.019 54 I CB 2.334 40.363 38.000 0.049 0.000 1.227 54 I HN 0.385 nan 8.210 nan 0.000 0.434 55 K N 3.447 123.894 120.400 0.077 0.000 2.172 55 K HA 0.689 5.011 4.320 0.003 0.000 0.276 55 K C -0.717 175.906 176.600 0.039 0.000 1.013 55 K CA -0.739 55.590 56.287 0.070 0.000 0.913 55 K CB 2.094 34.632 32.500 0.064 0.000 1.055 55 K HN 0.591 nan 8.250 nan 0.000 0.461 56 V N -0.602 119.338 119.914 0.044 0.000 3.102 56 V HA 0.556 4.678 4.120 0.003 0.000 0.312 56 V C -0.753 175.330 176.094 -0.019 0.000 1.135 56 V CA -1.405 60.895 62.300 0.001 0.000 1.022 56 V CB 1.894 33.734 31.823 0.028 0.000 1.056 56 V HN 0.672 nan 8.190 nan 0.000 0.436 57 R N 1.617 122.040 120.500 -0.128 0.000 2.255 57 R HA 0.469 4.811 4.340 0.003 0.000 0.326 57 R C -0.632 175.695 176.300 0.044 0.000 0.986 57 R CA -0.391 55.578 56.100 -0.219 0.000 0.847 57 R CB 1.725 31.568 30.300 -0.761 0.000 1.111 57 R HN 0.896 nan 8.270 nan 0.000 0.452 58 Q N 3.477 123.341 119.800 0.107 0.000 2.303 58 Q HA 0.223 4.565 4.340 0.003 0.000 0.257 58 Q C -1.468 174.565 176.000 0.055 0.000 0.941 58 Q CA -0.441 55.438 55.803 0.127 0.000 0.931 58 Q CB 0.769 29.572 28.738 0.108 0.000 1.215 58 Q HN 0.489 nan 8.270 nan 0.000 0.437 59 Y N 2.105 122.471 120.300 0.109 0.000 2.393 59 Y HA 0.366 4.918 4.550 0.003 0.000 0.341 59 Y C -0.313 175.630 175.900 0.071 0.000 0.988 59 Y CA -0.851 57.314 58.100 0.108 0.000 1.078 59 Y CB 1.759 40.267 38.460 0.080 0.000 1.203 59 Y HN 0.613 nan 8.280 nan 0.000 0.453 60 D N 1.542 122.060 120.400 0.195 0.000 2.326 60 D HA 0.242 4.884 4.640 0.003 0.000 0.248 60 D C -0.567 175.799 176.300 0.109 0.000 1.001 60 D CA -0.476 53.598 54.000 0.123 0.000 0.961 60 D CB 1.293 42.141 40.800 0.081 0.000 1.183 60 D HN 0.591 nan 8.370 nan 0.000 0.502 61 Q N -0.182 119.664 119.800 0.076 0.000 2.452 61 Q HA -0.164 4.177 4.340 0.003 0.000 0.318 61 Q C -0.535 175.500 176.000 0.059 0.000 1.386 61 Q CA 0.411 56.249 55.803 0.059 0.000 0.872 61 Q CB -1.049 27.720 28.738 0.052 0.000 1.151 61 Q HN 0.331 nan 8.270 nan 0.000 0.417 62 I N 1.123 121.727 120.570 0.057 0.000 2.336 62 I HA 0.281 4.452 4.170 0.003 0.000 0.292 62 I C 0.458 176.589 176.117 0.023 0.000 0.991 62 I CA -0.776 60.547 61.300 0.039 0.000 1.227 62 I CB 1.251 39.269 38.000 0.029 0.000 1.366 62 I HN 0.288 nan 8.210 nan 0.000 0.466 63 L N 7.731 128.964 121.223 0.016 0.000 2.313 63 L HA 0.425 4.767 4.340 0.003 0.000 0.282 63 L C -0.442 176.431 176.870 0.006 0.000 1.092 63 L CA 0.087 54.935 54.840 0.013 0.000 0.831 63 L CB 0.281 42.348 42.059 0.012 0.000 1.159 63 L HN 0.407 nan 8.230 nan 0.000 0.442 64 I N 4.393 124.969 120.570 0.010 0.000 2.608 64 I HA 0.355 4.527 4.170 0.003 0.000 0.295 64 I C -0.511 175.616 176.117 0.018 0.000 1.049 64 I CA -0.712 60.593 61.300 0.007 0.000 1.063 64 I CB 2.152 40.156 38.000 0.005 0.000 1.248 64 I HN 0.562 nan 8.210 nan 0.000 0.424 65 E N 5.698 125.908 120.200 0.016 0.000 2.156 65 E HA 0.642 4.993 4.350 0.003 0.000 0.279 65 E C -1.212 175.409 176.600 0.036 0.000 0.965 65 E CA -0.412 56.005 56.400 0.027 0.000 0.789 65 E CB 1.465 31.174 29.700 0.015 0.000 1.098 65 E HN 0.424 nan 8.360 nan 0.000 0.397 69 H N 1.810 120.880 119.070 0.001 0.000 2.640 69 H HA 0.455 5.011 4.556 0.001 0.000 0.297 69 H C 0.181 175.510 175.328 0.001 0.000 1.073 69 H CA -0.205 55.844 56.048 0.001 0.000 1.305 69 H CB 0.944 30.707 29.762 0.002 0.000 1.404 69 H HN 0.025 nan 8.280 nan 0.000 0.459 70 K N 2.307 122.747 120.400 0.066 0.000 2.401 70 K HA 0.344 4.665 4.320 0.003 0.000 0.278 70 K C -0.607 176.030 176.600 0.062 0.000 1.018 70 K CA -0.126 56.190 56.287 0.048 0.000 0.981 70 K CB 1.029 33.542 32.500 0.021 0.000 0.933 70 K HN 0.198 nan 8.250 nan 0.000 0.477 71 V N 4.535 124.476 119.914 0.045 0.000 2.891 71 V HA 0.401 4.523 4.120 0.003 0.000 0.304 71 V C -1.113 174.998 176.094 0.028 0.000 1.171 71 V CA -0.783 61.540 62.300 0.039 0.000 0.943 71 V CB 2.019 33.865 31.823 0.039 0.000 1.037 71 V HN 0.596 nan 8.190 nan 0.000 0.427 72 I N 3.859 124.445 120.570 0.027 0.000 2.447 72 I HA 0.878 5.049 4.170 0.003 0.000 0.287 72 I C 0.399 176.533 176.117 0.029 0.000 1.023 72 I CA -0.187 61.129 61.300 0.027 0.000 1.083 72 I CB 1.925 39.941 38.000 0.026 0.000 1.245 72 I HN 0.796 nan 8.210 nan 0.000 0.434 73 G N 3.270 112.090 108.800 0.033 0.000 2.490 73 G HA2 0.367 4.329 3.960 0.003 0.000 0.308 73 G HA3 0.367 4.329 3.960 0.003 0.000 0.308 73 G C -1.375 173.555 174.900 0.051 0.000 1.286 73 G CA -0.452 44.670 45.100 0.037 0.000 0.825 73 G HN 0.322 nan 8.290 nan 0.000 0.479 74 T N 0.150 114.736 114.554 0.053 0.000 2.856 74 T HA 0.567 4.919 4.350 0.003 0.000 0.292 74 T C -0.505 174.236 174.700 0.069 0.000 0.980 74 T CA -0.066 62.078 62.100 0.073 0.000 1.091 74 T CB 1.444 70.352 68.868 0.066 0.000 0.936 74 T HN 0.514 nan 8.240 nan 0.000 0.503 75 V N 4.820 124.792 119.914 0.097 0.000 2.638 75 V HA 0.478 4.600 4.120 0.003 0.000 0.306 75 V C -0.715 175.453 176.094 0.124 0.000 1.052 75 V CA -0.837 61.508 62.300 0.075 0.000 0.885 75 V CB 1.842 33.689 31.823 0.040 0.000 0.999 75 V HN 0.704 nan 8.190 nan 0.000 0.424 76 L N 5.545 126.817 121.223 0.083 0.000 2.305 76 L HA 0.640 4.982 4.340 0.003 0.000 0.284 76 L C -0.625 176.276 176.870 0.052 0.000 1.013 76 L CA -0.848 54.047 54.840 0.092 0.000 0.819 76 L CB 1.884 43.980 42.059 0.061 0.000 1.227 76 L HN 0.305 nan 8.230 nan 0.000 0.417 77 V N 2.567 122.519 119.914 0.063 0.000 2.394 77 V HA 0.873 4.994 4.120 0.003 0.000 0.282 77 V C 0.540 176.608 176.094 -0.043 0.000 1.031 77 V CA -0.117 62.176 62.300 -0.012 0.000 0.881 77 V CB 1.098 32.900 31.823 -0.035 0.000 0.982 77 V HN 0.984 nan 8.190 nan 0.000 0.451 78 G N 5.318 114.092 108.800 -0.043 0.000 2.554 78 G HA2 0.547 4.509 3.960 0.003 0.000 0.306 78 G HA3 0.547 4.509 3.960 0.003 0.000 0.306 78 G C -3.254 171.626 174.900 -0.034 0.000 1.320 78 G CA -0.798 44.277 45.100 -0.042 0.000 0.800 78 G HN 0.427 nan 8.290 nan 0.000 0.481 79 P HA 0.278 nan 4.420 nan 0.000 0.267 79 P C -0.526 176.763 177.300 -0.018 0.000 1.328 79 P CA 0.538 63.626 63.100 -0.019 0.000 0.990 79 P CB 0.693 32.386 31.700 -0.011 0.000 1.168 80 T N 3.563 118.104 114.554 -0.022 0.000 2.912 80 T HA 0.485 4.836 4.350 0.003 0.000 0.299 80 T C -1.982 172.705 174.700 -0.020 0.000 1.052 80 T CA -1.942 60.145 62.100 -0.021 0.000 0.996 80 T CB 1.696 70.550 68.868 -0.022 0.000 1.070 80 T HN 0.079 nan 8.240 nan 0.000 0.465 81 P HA 0.238 nan 4.420 nan 0.000 0.249 81 P C -0.093 177.197 177.300 -0.017 0.000 1.229 81 P CA 0.073 63.163 63.100 -0.017 0.000 0.788 81 P CB 0.216 31.907 31.700 -0.014 0.000 1.072 82 T N 0.534 115.077 114.554 -0.019 0.000 2.952 82 T HA 0.242 4.594 4.350 0.003 0.000 0.305 82 T C -0.427 174.261 174.700 -0.020 0.000 1.064 82 T CA -0.623 61.466 62.100 -0.018 0.000 1.008 82 T CB 1.293 70.151 68.868 -0.017 0.000 1.078 82 T HN -0.139 nan 8.240 nan 0.000 0.459 83 N N 1.693 120.380 118.700 -0.020 0.000 2.497 83 N HA 0.348 5.090 4.740 0.003 0.000 0.268 83 N C -0.728 174.771 175.510 -0.018 0.000 1.171 83 N CA -0.075 52.962 53.050 -0.022 0.000 0.948 83 N CB 1.223 39.697 38.487 -0.022 0.000 1.069 83 N HN 0.296 nan 8.380 nan 0.000 0.460 84 V N 3.937 123.841 119.914 -0.018 0.000 2.448 84 V HA 0.351 4.473 4.120 0.003 0.000 0.295 84 V C 0.091 176.177 176.094 -0.013 0.000 1.025 84 V CA -0.817 61.473 62.300 -0.017 0.000 0.859 84 V CB 1.795 33.607 31.823 -0.018 0.000 0.988 84 V HN 0.429 nan 8.190 nan 0.000 0.431 85 I N 4.545 125.108 120.570 -0.013 0.000 2.304 85 I HA 0.508 4.680 4.170 0.003 0.000 0.291 85 I C 0.890 177.000 176.117 -0.011 0.000 1.018 85 I CA 0.339 61.633 61.300 -0.010 0.000 1.260 85 I CB 1.004 38.998 38.000 -0.010 0.000 1.390 85 I HN 0.702 nan 8.210 nan 0.000 0.475 86 G N 5.714 114.509 108.800 -0.008 0.000 2.613 86 G HA2 0.409 4.371 3.960 0.003 0.000 0.303 86 G HA3 0.409 4.371 3.960 0.003 0.000 0.303 86 G C 0.849 175.745 174.900 -0.007 0.000 1.312 86 G CA -0.536 44.560 45.100 -0.008 0.000 1.036 86 G HN 0.566 nan 8.290 nan 0.000 0.513 87 R N 0.124 120.620 120.500 -0.006 0.000 2.127 87 R HA -0.139 4.203 4.340 0.003 0.000 0.238 87 R C 2.420 178.719 176.300 -0.002 0.000 1.134 87 R CA 1.471 57.568 56.100 -0.006 0.000 0.975 87 R CB -0.201 30.097 30.300 -0.004 0.000 0.865 87 R HN 0.701 nan 8.270 nan 0.000 0.447 88 N N 1.347 120.049 118.700 0.003 0.000 2.205 88 N HA -0.203 4.539 4.740 0.003 0.000 0.186 88 N C 1.546 177.059 175.510 0.006 0.000 1.015 88 N CA 1.570 54.625 53.050 0.008 0.000 0.862 88 N CB -0.302 38.194 38.487 0.015 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.334 120.891 121.223 0.003 0.000 2.357 89 L HA 0.212 4.554 4.340 0.003 0.000 0.211 89 L C 2.462 179.326 176.870 -0.011 0.000 1.075 89 L CA 0.036 54.876 54.840 0.000 0.000 0.830 89 L CB -0.187 41.874 42.059 0.003 0.000 0.996 89 L HN -0.009 nan 8.230 nan 0.000 0.467 90 L N 0.257 121.470 121.223 -0.017 0.000 2.131 90 L HA -0.180 4.162 4.340 0.003 0.000 0.210 90 L C 2.802 179.652 176.870 -0.033 0.000 1.092 90 L CA 1.878 56.700 54.840 -0.030 0.000 0.759 90 L CB -0.974 41.069 42.059 -0.027 0.000 0.903 90 L HN 0.442 nan 8.230 nan 0.000 0.435 91 T N -3.423 111.119 114.554 -0.020 0.000 2.833 91 T HA -0.241 4.111 4.350 0.003 0.000 0.269 91 T C 1.730 176.419 174.700 -0.018 0.000 1.054 91 T CA 1.084 63.173 62.100 -0.018 0.000 1.135 91 T CB -0.267 68.596 68.868 -0.009 0.000 0.869 91 T HN 0.405 nan 8.240 nan 0.000 0.466 92 Q N 0.777 120.569 119.800 -0.013 0.000 2.230 92 Q HA 0.160 4.502 4.340 0.003 0.000 0.202 92 Q C 2.321 178.312 176.000 -0.014 0.000 0.963 92 Q CA 1.131 56.931 55.803 -0.004 0.000 0.866 92 Q CB -0.367 28.377 28.738 0.010 0.000 0.931 92 Q HN 0.859 nan 8.270 nan 0.000 0.452 93 I N -4.288 116.246 120.570 -0.062 0.000 3.793 93 I HA 0.346 4.518 4.170 0.003 0.000 0.315 93 I C 0.870 176.871 176.117 -0.193 0.000 1.275 93 I CA 0.573 61.772 61.300 -0.169 0.000 1.214 93 I CB 0.082 37.906 38.000 -0.294 0.000 1.018 93 I HN 0.130 nan 8.210 nan 0.000 0.439 94 G N 1.463 110.205 108.800 -0.097 0.000 2.149 94 G HA2 -0.293 3.669 3.960 0.003 0.000 0.235 94 G HA3 -0.293 3.669 3.960 0.003 0.000 0.235 94 G C 0.242 175.097 174.900 -0.074 0.000 1.018 94 G CA 0.034 45.092 45.100 -0.070 0.000 0.728 94 G HN 0.578 nan 8.290 nan 0.000 0.508 95 C N 2.168 121.421 119.300 -0.078 0.000 2.648 95 C HA 0.699 5.161 4.460 0.003 0.000 0.419 95 C C 1.286 176.253 174.990 -0.038 0.000 1.352 95 C CA 0.868 59.849 59.018 -0.063 0.000 1.816 95 C CB -0.696 27.008 27.740 -0.060 0.000 2.598 95 C HN 1.081 nan 8.230 nan 0.000 0.598 96 T N 4.783 119.318 114.554 -0.031 0.000 2.907 96 T HA 0.580 4.931 4.350 0.003 0.000 0.292 96 T C -0.763 173.933 174.700 -0.007 0.000 1.043 96 T CA -0.822 61.266 62.100 -0.021 0.000 1.003 96 T CB 1.035 69.887 68.868 -0.027 0.000 1.084 96 T HN 0.592 nan 8.240 nan 0.000 0.483 97 L N 2.453 123.681 121.223 0.009 0.000 2.276 97 L HA 0.515 4.857 4.340 0.003 0.000 0.286 97 L C -0.395 176.501 176.870 0.042 0.000 1.061 97 L CA -0.678 54.191 54.840 0.049 0.000 0.807 97 L CB 0.711 42.825 42.059 0.091 0.000 1.177 97 L HN 0.679 nan 8.230 nan 0.000 0.429 98 N N 3.695 122.436 118.700 0.068 0.000 2.296 98 N HA 0.723 5.464 4.740 0.003 0.000 0.294 98 N C -1.048 174.537 175.510 0.125 0.000 1.033 98 N CA -0.388 52.659 53.050 -0.006 0.000 0.839 98 N CB 1.853 40.335 38.487 -0.008 0.000 1.395 98 N HN 0.373 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 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