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 3ekx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.828 120.637 119.800 0.015 0.000 2.307 2 Q HA 0.680 5.021 4.340 0.001 0.000 0.262 2 Q C -1.054 174.958 176.000 0.020 0.000 0.961 2 Q CA -0.672 55.139 55.803 0.015 0.000 0.882 2 Q CB 0.975 29.728 28.738 0.024 0.000 1.264 2 Q HN 0.401 nan 8.270 nan 0.000 0.446 3 I N 3.817 124.394 120.570 0.011 0.000 2.389 3 I HA 0.291 4.462 4.170 0.001 0.000 0.288 3 I C 0.355 176.476 176.117 0.007 0.000 0.999 3 I CA -0.795 60.513 61.300 0.014 0.000 1.129 3 I CB 1.900 39.899 38.000 -0.002 0.000 1.288 3 I HN 0.708 nan 8.210 nan 0.000 0.444 4 T N 3.426 118.000 114.554 0.033 0.000 2.824 4 T HA 0.539 4.890 4.350 0.001 0.000 0.277 4 T C 0.378 175.029 174.700 -0.081 0.000 0.975 4 T CA -0.606 61.491 62.100 -0.005 0.000 0.966 4 T CB 1.436 70.397 68.868 0.154 0.000 1.054 4 T HN 0.498 nan 8.240 nan 0.000 0.533 5 L N -0.511 120.532 121.223 -0.299 0.000 3.168 5 L HA 0.339 4.680 4.340 0.001 0.000 0.277 5 L C 0.876 177.559 176.870 -0.313 0.000 1.245 5 L CA -0.567 54.107 54.840 -0.278 0.000 1.035 5 L CB -0.120 41.767 42.059 -0.288 0.000 1.399 5 L HN 0.757 nan 8.230 nan 0.000 0.580 6 W N 1.366 122.660 121.300 -0.010 0.000 2.465 6 W HA -0.004 4.657 4.660 0.002 0.000 0.268 6 W C 1.456 177.969 176.519 -0.010 0.000 1.242 6 W CA 0.490 57.829 57.345 -0.010 0.000 1.248 6 W CB -0.096 29.359 29.460 -0.007 0.000 1.118 6 W HN 0.049 nan 8.180 nan 0.000 0.587 7 K N 0.928 121.429 120.400 0.168 0.000 2.350 7 K HA 0.551 4.871 4.320 0.001 0.000 0.241 7 K C -0.155 176.465 176.600 0.034 0.000 0.994 7 K CA -1.128 55.215 56.287 0.092 0.000 0.839 7 K CB 0.470 33.024 32.500 0.091 0.000 1.244 7 K HN -0.040 nan 8.250 nan 0.000 0.443 8 R N 2.110 122.622 120.500 0.019 0.000 2.538 8 R HA 0.074 4.415 4.340 0.001 0.000 0.282 8 R C -1.868 174.432 176.300 0.000 0.000 1.009 8 R CA -1.145 54.954 56.100 -0.001 0.000 1.063 8 R CB 0.333 30.632 30.300 -0.001 0.000 0.945 8 R HN 0.504 nan 8.270 nan 0.000 0.414 9 P HA 0.049 nan 4.420 nan 0.000 0.241 9 P C -0.628 176.667 177.300 -0.009 0.000 1.760 9 P CA 0.260 63.353 63.100 -0.011 0.000 1.081 9 P CB 0.057 31.743 31.700 -0.023 0.000 1.975 10 L N 2.721 123.943 121.223 -0.002 0.000 2.334 10 L HA 0.518 4.859 4.340 0.001 0.000 0.277 10 L C 0.823 177.694 176.870 0.001 0.000 1.075 10 L CA -0.807 54.032 54.840 -0.002 0.000 0.804 10 L CB 1.525 43.585 42.059 0.001 0.000 1.174 10 L HN 0.099 nan 8.230 nan 0.000 0.438 11 V N -1.038 118.875 119.914 -0.001 0.000 3.159 11 V HA 0.555 4.676 4.120 0.001 0.000 0.308 11 V C -0.187 175.909 176.094 0.003 0.000 1.190 11 V CA -0.733 61.569 62.300 0.003 0.000 1.037 11 V CB 1.794 33.618 31.823 0.001 0.000 1.060 11 V HN 0.640 nan 8.190 nan 0.000 0.437 12 T N 4.266 118.825 114.554 0.008 0.000 2.832 12 T HA 0.644 4.994 4.350 0.001 0.000 0.296 12 T C 0.045 174.750 174.700 0.009 0.000 0.968 12 T CA 0.138 62.242 62.100 0.006 0.000 1.107 12 T CB 0.432 69.305 68.868 0.008 0.000 0.916 12 T HN 0.945 nan 8.240 nan 0.000 0.517 13 I N 0.421 120.993 120.570 0.003 0.000 2.797 13 I HA 0.777 4.947 4.170 0.001 0.000 0.307 13 I C -0.387 175.730 176.117 -0.001 0.000 1.033 13 I CA -1.411 59.891 61.300 0.004 0.000 1.071 13 I CB 2.072 40.072 38.000 -0.001 0.000 1.255 13 I HN 0.383 nan 8.210 nan 0.000 0.445 14 R N 5.177 125.677 120.500 0.000 0.000 2.439 14 R HA 0.743 5.083 4.340 0.001 0.000 0.310 14 R C -1.663 174.630 176.300 -0.011 0.000 0.955 14 R CA -0.682 55.415 56.100 -0.006 0.000 0.853 14 R CB 1.762 32.061 30.300 -0.002 0.000 1.171 14 R HN 0.890 nan 8.270 nan 0.000 0.449 15 I N 2.978 123.536 120.570 -0.021 0.000 2.610 15 I HA 0.316 4.487 4.170 0.001 0.000 0.289 15 I C 0.293 176.385 176.117 -0.041 0.000 1.163 15 I CA 0.025 61.306 61.300 -0.031 0.000 1.044 15 I CB 1.916 39.891 38.000 -0.041 0.000 1.251 15 I HN 0.876 nan 8.210 nan 0.000 0.424 16 G N 4.772 113.548 108.800 -0.041 0.000 2.321 16 G HA2 -0.170 3.791 3.960 0.001 0.000 0.287 16 G HA3 -0.170 3.791 3.960 0.001 0.000 0.287 16 G C 1.038 175.921 174.900 -0.029 0.000 1.018 16 G CA 0.563 45.638 45.100 -0.041 0.000 0.855 16 G HN 2.107 nan 8.290 nan 0.000 0.507 17 G N -2.182 106.605 108.800 -0.021 0.000 2.155 17 G HA2 -0.143 3.818 3.960 0.001 0.000 0.257 17 G HA3 -0.143 3.818 3.960 0.001 0.000 0.257 17 G C 0.170 175.060 174.900 -0.017 0.000 0.983 17 G CA 1.407 46.498 45.100 -0.016 0.000 0.676 17 G HN 1.376 nan 8.290 nan 0.000 0.528 18 Q N -0.618 119.169 119.800 -0.021 0.000 2.342 18 Q HA 0.769 5.109 4.340 0.001 0.000 0.267 18 Q C 0.086 176.075 176.000 -0.018 0.000 1.038 18 Q CA -0.701 55.089 55.803 -0.021 0.000 0.832 18 Q CB 1.259 29.980 28.738 -0.028 0.000 1.323 18 Q HN 0.308 nan 8.270 nan 0.000 0.448 19 L N 2.983 124.198 121.223 -0.014 0.000 2.292 19 L HA 0.567 4.907 4.340 0.001 0.000 0.284 19 L C -0.184 176.678 176.870 -0.013 0.000 1.065 19 L CA -0.387 54.446 54.840 -0.011 0.000 0.806 19 L CB 1.058 43.113 42.059 -0.007 0.000 1.175 19 L HN 0.467 nan 8.230 nan 0.000 0.431 20 K N 2.248 122.641 120.400 -0.012 0.000 2.482 20 K HA 0.447 4.768 4.320 0.001 0.000 0.257 20 K C -1.255 175.340 176.600 -0.009 0.000 0.969 20 K CA -1.039 55.240 56.287 -0.013 0.000 0.842 20 K CB 2.466 34.954 32.500 -0.019 0.000 1.359 20 K HN 0.339 nan 8.250 nan 0.000 0.441 21 E N 1.015 121.210 120.200 -0.009 0.000 2.249 21 E HA 0.511 4.861 4.350 0.001 0.000 0.280 21 E C -0.930 175.665 176.600 -0.009 0.000 1.016 21 E CA -0.419 55.977 56.400 -0.006 0.000 0.830 21 E CB 1.828 31.526 29.700 -0.005 0.000 1.081 21 E HN 0.658 nan 8.360 nan 0.000 0.395 22 A N 2.617 125.432 122.820 -0.008 0.000 2.515 22 A HA 0.584 4.905 4.320 0.001 0.000 0.296 22 A C -1.377 176.200 177.584 -0.011 0.000 1.094 22 A CA -0.749 51.282 52.037 -0.010 0.000 0.718 22 A CB 1.252 20.246 19.000 -0.011 0.000 1.307 22 A HN 0.437 nan 8.150 nan 0.000 0.408 23 L N 1.635 122.850 121.223 -0.013 0.000 2.272 23 L HA 0.545 4.885 4.340 0.001 0.000 0.289 23 L C -0.784 176.075 176.870 -0.018 0.000 1.032 23 L CA -0.266 54.565 54.840 -0.016 0.000 0.810 23 L CB 0.734 42.783 42.059 -0.018 0.000 1.205 23 L HN 0.585 nan 8.230 nan 0.000 0.422 24 L N 5.145 126.356 121.223 -0.021 0.000 2.485 24 L HA 0.240 4.581 4.340 0.001 0.000 0.279 24 L C -0.437 176.417 176.870 -0.027 0.000 1.124 24 L CA 0.094 54.919 54.840 -0.025 0.000 0.888 24 L CB 0.001 42.042 42.059 -0.029 0.000 1.217 24 L HN 0.608 nan 8.230 nan 0.000 0.464 25 D N 1.911 122.296 120.400 -0.025 0.000 2.420 25 D HA 0.107 4.747 4.640 0.001 0.000 0.255 25 D C 1.174 177.459 176.300 -0.025 0.000 1.185 25 D CA -0.404 53.580 54.000 -0.027 0.000 0.904 25 D CB 1.420 42.204 40.800 -0.026 0.000 1.102 25 D HN 0.548 nan 8.370 nan 0.000 0.534 26 T N -0.307 114.231 114.554 -0.026 0.000 3.035 26 T HA 0.024 4.374 4.350 0.001 0.000 0.268 26 T C 1.738 176.425 174.700 -0.021 0.000 1.109 26 T CA 0.737 62.825 62.100 -0.021 0.000 1.119 26 T CB 0.058 68.915 68.868 -0.018 0.000 0.900 26 T HN 0.290 nan 8.240 nan 0.000 0.503 27 G N 0.731 109.514 108.800 -0.027 0.000 2.813 27 G HA2 0.474 4.435 3.960 0.001 0.000 0.209 27 G HA3 0.474 4.435 3.960 0.001 0.000 0.209 27 G C 0.478 175.360 174.900 -0.029 0.000 1.150 27 G CA 0.062 45.144 45.100 -0.029 0.000 0.785 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.431 123.235 122.820 -0.026 0.000 2.276 28 A HA 0.541 4.862 4.320 0.001 0.000 0.316 28 A C 0.628 178.202 177.584 -0.017 0.000 1.229 28 A CA -0.489 51.533 52.037 -0.026 0.000 0.851 28 A CB 0.900 19.885 19.000 -0.025 0.000 1.165 28 A HN 0.041 nan 8.150 nan 0.000 0.513 29 D N 0.855 121.246 120.400 -0.015 0.000 2.149 29 D HA -0.031 4.610 4.640 0.001 0.000 0.201 29 D C -0.048 176.253 176.300 0.000 0.000 0.972 29 D CA 1.441 55.438 54.000 -0.005 0.000 0.835 29 D CB 0.219 41.018 40.800 -0.002 0.000 0.966 29 D HN 0.602 nan 8.370 nan 0.000 0.476 30 D N -0.299 120.101 120.400 -0.001 0.000 2.340 30 D HA 0.260 4.901 4.640 0.001 0.000 0.243 30 D C -0.295 176.007 176.300 0.004 0.000 0.988 30 D CA -0.255 53.749 54.000 0.007 0.000 0.959 30 D CB 1.620 42.427 40.800 0.012 0.000 1.226 30 D HN -0.259 nan 8.370 nan 0.000 0.509 31 T N 0.625 115.186 114.554 0.012 0.000 2.744 31 T HA 0.428 4.779 4.350 0.001 0.000 0.291 31 T C -0.183 174.524 174.700 0.013 0.000 0.957 31 T CA -0.472 61.634 62.100 0.009 0.000 1.002 31 T CB 0.800 69.676 68.868 0.013 0.000 0.919 31 T HN 0.027 nan 8.240 nan 0.000 0.468 32 V N 5.360 125.275 119.914 0.002 0.000 2.483 32 V HA 0.475 4.596 4.120 0.001 0.000 0.297 32 V C -0.840 175.250 176.094 -0.007 0.000 1.027 32 V CA -0.938 61.363 62.300 0.001 0.000 0.855 32 V CB 1.513 33.332 31.823 -0.007 0.000 0.995 32 V HN 0.568 nan 8.190 nan 0.000 0.424 33 L N 3.460 124.678 121.223 -0.008 0.000 2.334 33 L HA 0.564 4.905 4.340 0.001 0.000 0.273 33 L C 0.528 177.382 176.870 -0.027 0.000 1.013 33 L CA -0.477 54.351 54.840 -0.021 0.000 0.816 33 L CB 1.626 43.666 42.059 -0.031 0.000 1.278 33 L HN 0.652 nan 8.230 nan 0.000 0.431 34 E N 0.548 120.730 120.200 -0.030 0.000 2.438 34 E HA -0.000 4.350 4.350 0.001 0.000 0.261 34 E C -0.357 176.218 176.600 -0.042 0.000 1.103 34 E CA -0.280 56.100 56.400 -0.032 0.000 0.959 34 E CB 0.342 30.025 29.700 -0.028 0.000 0.958 34 E HN 0.331 nan 8.360 nan 0.000 0.447 35 E N 1.821 121.995 120.200 -0.043 0.000 2.765 35 E HA -0.067 4.284 4.350 0.001 0.000 0.256 35 E C -0.630 175.935 176.600 -0.059 0.000 0.935 35 E CA 1.022 57.390 56.400 -0.054 0.000 0.954 35 E CB -0.025 29.647 29.700 -0.046 0.000 0.908 35 E HN 0.439 nan 8.360 nan 0.000 0.500 36 M N 1.846 121.400 119.600 -0.077 0.000 2.790 36 M HA 0.454 4.935 4.480 0.001 0.000 0.272 36 M C -1.397 174.836 176.300 -0.111 0.000 1.168 36 M CA -0.997 54.252 55.300 -0.085 0.000 0.829 36 M CB 1.406 33.950 32.600 -0.093 0.000 1.675 36 M HN 0.028 nan 8.290 nan 0.000 0.505 37 N N 1.772 120.412 118.700 -0.101 0.000 2.455 37 N HA 0.719 5.460 4.740 0.001 0.000 0.280 37 N C -1.542 173.856 175.510 -0.187 0.000 1.055 37 N CA -0.174 52.814 53.050 -0.104 0.000 0.961 37 N CB 1.730 40.190 38.487 -0.046 0.000 1.121 37 N HN 0.583 nan 8.380 nan 0.000 0.476 38 L N 2.632 123.670 121.223 -0.308 0.000 2.370 38 L HA 0.546 4.886 4.340 0.001 0.000 0.266 38 L C -2.103 174.668 176.870 -0.165 0.000 1.002 38 L CA -1.771 52.819 54.840 -0.416 0.000 0.818 38 L CB 2.474 43.932 42.059 -1.001 0.000 1.325 38 L HN 0.304 nan 8.230 nan 0.000 0.418 39 P HA 0.497 nan 4.420 nan 0.000 0.276 39 P C -0.109 177.310 177.300 0.198 0.000 1.244 39 P CA 0.107 63.256 63.100 0.082 0.000 0.801 39 P CB 1.326 33.052 31.700 0.043 0.000 1.006 40 G N -1.396 107.533 108.800 0.215 0.000 2.655 40 G HA2 0.292 4.253 3.960 0.001 0.000 0.680 40 G HA3 0.292 4.253 3.960 0.001 0.000 0.680 40 G C -0.359 174.702 174.900 0.268 0.000 1.302 40 G CA -0.294 44.934 45.100 0.212 0.000 0.872 40 G HN 0.692 nan 8.290 nan 0.000 0.540 41 K N -0.053 120.432 120.400 0.141 0.000 2.319 41 K HA 0.623 4.944 4.320 0.001 0.000 0.265 41 K C 0.557 177.164 176.600 0.010 0.000 1.000 41 K CA 0.922 57.221 56.287 0.020 0.000 0.943 41 K CB 0.417 32.885 32.500 -0.054 0.000 0.950 41 K HN 1.875 nan 8.250 nan 0.000 0.485 42 W N 0.136 121.278 121.300 -0.263 0.000 2.975 42 W HA 0.659 5.320 4.660 0.001 0.000 0.342 42 W C -0.775 175.584 176.519 -0.266 0.000 1.168 42 W CA -1.141 55.902 57.345 -0.504 0.000 1.141 42 W CB 0.939 29.757 29.460 -1.070 0.000 1.445 42 W HN 0.741 nan 8.180 nan 0.000 0.560 43 K N 0.868 121.281 120.400 0.023 0.000 2.371 43 K HA 0.606 4.927 4.320 0.001 0.000 0.251 43 K C -2.940 173.795 176.600 0.224 0.000 0.934 43 K CA -1.946 54.312 56.287 -0.048 0.000 0.798 43 K CB 2.287 34.744 32.500 -0.072 0.000 1.204 43 K HN -0.079 nan 8.250 nan 0.000 0.427 44 P HA 0.113 nan 4.420 nan 0.000 0.268 44 P C -1.039 176.345 177.300 0.139 0.000 1.204 44 P CA 0.003 63.265 63.100 0.270 0.000 0.768 44 P CB 0.721 32.537 31.700 0.192 0.000 0.842 45 K N 2.141 122.619 120.400 0.130 0.000 2.512 45 K HA 0.786 5.107 4.320 0.001 0.000 0.263 45 K C -0.900 175.760 176.600 0.099 0.000 0.966 45 K CA -0.699 55.645 56.287 0.094 0.000 0.851 45 K CB 1.478 34.029 32.500 0.085 0.000 1.395 45 K HN 0.467 nan 8.250 nan 0.000 0.440 46 M N 1.984 121.651 119.600 0.111 0.000 2.393 46 M HA 0.694 5.174 4.480 0.001 0.000 0.316 46 M C -0.430 176.008 176.300 0.229 0.000 1.087 46 M CA -1.059 54.342 55.300 0.168 0.000 0.937 46 M CB 1.582 34.279 32.600 0.161 0.000 1.668 46 M HN 0.781 nan 8.290 nan 0.000 0.438 47 I N -1.059 119.641 120.570 0.216 0.000 2.828 47 I HA 1.023 5.193 4.170 0.001 0.000 0.302 47 I C -0.507 175.508 176.117 -0.170 0.000 1.101 47 I CA -0.855 60.504 61.300 0.098 0.000 1.031 47 I CB 2.342 40.350 38.000 0.015 0.000 1.231 47 I HN 0.673 nan 8.210 nan 0.000 0.427 48 G N 1.706 110.175 108.800 -0.552 0.000 2.452 48 G HA2 0.744 4.705 3.960 0.001 0.000 0.324 48 G HA3 0.744 4.705 3.960 0.001 0.000 0.324 48 G C -0.709 173.867 174.900 -0.540 0.000 1.214 48 G CA -0.592 43.790 45.100 -1.197 0.000 0.947 48 G HN 1.095 nan 8.290 nan 0.000 0.478 49 G N -0.087 108.459 108.800 -0.423 0.000 3.222 49 G HA2 0.546 4.506 3.960 0.001 0.000 0.263 49 G HA3 0.546 4.506 3.960 0.001 0.000 0.263 49 G C -0.575 174.219 174.900 -0.176 0.000 1.312 49 G CA -1.010 43.954 45.100 -0.228 0.000 0.934 49 G HN 0.692 nan 8.290 nan 0.000 0.577 50 I N 1.021 121.526 120.570 -0.108 0.000 2.648 50 I HA 0.286 4.457 4.170 0.001 0.000 0.284 50 I C 1.552 177.631 176.117 -0.064 0.000 1.153 50 I CA 2.042 63.299 61.300 -0.071 0.000 1.426 50 I CB 1.024 38.994 38.000 -0.050 0.000 1.381 50 I HN 1.053 nan 8.210 nan 0.000 0.571 51 G N 3.661 112.436 108.800 -0.042 0.000 2.234 51 G HA2 -0.093 3.867 3.960 0.001 0.000 0.235 51 G HA3 -0.093 3.867 3.960 0.001 0.000 0.235 51 G C 0.513 175.405 174.900 -0.013 0.000 0.997 51 G CA -0.168 44.918 45.100 -0.023 0.000 0.623 51 G HN 1.569 nan 8.290 nan 0.000 0.514 52 G N -1.260 107.510 108.800 -0.050 0.000 2.306 52 G HA2 0.400 4.360 3.960 0.001 0.000 0.262 52 G HA3 0.400 4.360 3.960 0.001 0.000 0.262 52 G C -0.592 174.239 174.900 -0.115 0.000 1.263 52 G CA -0.148 44.953 45.100 0.003 0.000 1.088 52 G HN 1.063 nan 8.290 nan 0.000 0.489 53 F N 0.991 120.943 119.950 0.002 0.000 2.432 53 F HA 0.800 5.327 4.527 0.000 0.000 0.329 53 F C 1.114 176.916 175.800 0.004 0.000 1.076 53 F CA -0.215 57.788 58.000 0.004 0.000 1.018 53 F CB 1.651 40.655 39.000 0.006 0.000 1.201 53 F HN 0.628 nan 8.300 nan 0.000 0.489 54 I N -1.174 119.491 120.570 0.157 0.000 3.002 54 I HA 0.600 4.771 4.170 0.001 0.000 0.310 54 I C -1.329 174.856 176.117 0.112 0.000 1.087 54 I CA -1.267 60.093 61.300 0.101 0.000 1.017 54 I CB 2.252 40.274 38.000 0.037 0.000 1.226 54 I HN 0.370 nan 8.210 nan 0.000 0.443 55 K N 3.121 123.567 120.400 0.076 0.000 2.201 55 K HA 0.618 4.938 4.320 0.001 0.000 0.278 55 K C -0.626 175.997 176.600 0.038 0.000 1.027 55 K CA -0.626 55.702 56.287 0.067 0.000 0.909 55 K CB 1.848 34.383 32.500 0.057 0.000 1.062 55 K HN 0.577 nan 8.250 nan 0.000 0.465 56 V N -0.162 119.779 119.914 0.044 0.000 3.102 56 V HA 0.579 4.700 4.120 0.001 0.000 0.312 56 V C -0.792 175.304 176.094 0.002 0.000 1.135 56 V CA -1.349 60.957 62.300 0.009 0.000 1.022 56 V CB 1.934 33.773 31.823 0.026 0.000 1.056 56 V HN 0.668 nan 8.190 nan 0.000 0.436 57 R N 1.729 122.176 120.500 -0.089 0.000 2.255 57 R HA 0.472 4.813 4.340 0.001 0.000 0.326 57 R C -0.685 175.600 176.300 -0.025 0.000 0.986 57 R CA -0.424 55.586 56.100 -0.151 0.000 0.847 57 R CB 1.781 31.627 30.300 -0.757 0.000 1.111 57 R HN 0.896 nan 8.270 nan 0.000 0.452 58 Q N 3.626 123.453 119.800 0.045 0.000 2.331 58 Q HA 0.184 4.525 4.340 0.001 0.000 0.257 58 Q C -1.389 174.584 176.000 -0.045 0.000 0.957 58 Q CA -0.463 55.370 55.803 0.049 0.000 0.923 58 Q CB 0.672 29.451 28.738 0.068 0.000 1.212 58 Q HN 0.511 nan 8.270 nan 0.000 0.443 59 Y N 2.623 122.994 120.300 0.120 0.000 2.328 59 Y HA 0.276 4.827 4.550 0.001 0.000 0.337 59 Y C -0.100 175.844 175.900 0.074 0.000 1.008 59 Y CA -0.695 57.473 58.100 0.114 0.000 1.129 59 Y CB 1.263 39.772 38.460 0.082 0.000 1.185 59 Y HN 0.579 nan 8.280 nan 0.000 0.476 60 D N 2.558 123.069 120.400 0.185 0.000 2.229 60 D HA 0.158 4.799 4.640 0.001 0.000 0.249 60 D C -0.130 176.239 176.300 0.115 0.000 1.027 60 D CA -0.134 53.939 54.000 0.121 0.000 0.923 60 D CB 1.103 41.949 40.800 0.077 0.000 1.174 60 D HN 0.498 nan 8.370 nan 0.000 0.443 61 Q N 0.264 120.112 119.800 0.081 0.000 2.470 61 Q HA -0.160 4.180 4.340 0.001 0.000 0.294 61 Q C -0.800 175.238 176.000 0.063 0.000 1.356 61 Q CA 0.570 56.411 55.803 0.063 0.000 0.805 61 Q CB -0.821 27.951 28.738 0.056 0.000 1.157 61 Q HN 0.401 nan 8.270 nan 0.000 0.431 62 I N 1.442 122.049 120.570 0.062 0.000 2.312 62 I HA 0.282 4.453 4.170 0.001 0.000 0.290 62 I C -1.948 174.184 176.117 0.024 0.000 1.008 62 I CA -2.346 58.979 61.300 0.042 0.000 1.226 62 I CB 0.994 39.015 38.000 0.035 0.000 1.371 62 I HN -0.136 nan 8.210 nan 0.000 0.468 63 P HA 0.311 nan 4.420 nan 0.000 0.267 63 P C -0.547 176.756 177.300 0.004 0.000 1.209 63 P CA 0.244 63.350 63.100 0.011 0.000 0.763 63 P CB 0.576 32.281 31.700 0.009 0.000 0.816 64 I N 1.850 122.425 120.570 0.009 0.000 2.619 64 I HA 0.307 4.478 4.170 0.001 0.000 0.292 64 I C 0.138 176.266 176.117 0.018 0.000 1.100 64 I CA -0.835 60.469 61.300 0.007 0.000 1.043 64 I CB 2.690 40.694 38.000 0.005 0.000 1.239 64 I HN 0.260 nan 8.210 nan 0.000 0.420 65 E N 6.923 127.134 120.200 0.017 0.000 2.113 65 E HA 0.522 4.873 4.350 0.001 0.000 0.273 65 E C -1.393 175.230 176.600 0.038 0.000 0.924 65 E CA -0.539 55.879 56.400 0.031 0.000 0.764 65 E CB 1.240 30.952 29.700 0.020 0.000 1.104 65 E HN 0.485 nan 8.360 nan 0.000 0.406 66 I N 5.100 125.707 120.570 0.062 0.000 2.359 66 I HA 0.168 4.338 4.170 0.001 0.000 0.284 66 I C -0.049 176.115 176.117 0.079 0.000 1.018 66 I CA -0.714 60.615 61.300 0.048 0.000 1.173 66 I CB 1.342 39.358 38.000 0.027 0.000 1.326 66 I HN 0.783 nan 8.210 nan 0.000 0.462 67 C N 5.892 125.229 119.300 0.063 0.000 4.167 67 C HA -0.186 4.275 4.460 0.001 0.000 0.302 67 C C 1.604 176.698 174.990 0.173 0.000 1.384 67 C CA 0.690 59.758 59.018 0.083 0.000 2.041 67 C CB -2.271 25.498 27.740 0.048 0.000 1.303 67 C HN 1.330 nan 8.230 nan 0.000 0.718 68 G N -0.241 108.632 108.800 0.121 0.000 2.179 68 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 68 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 68 G C -0.074 174.835 174.900 0.015 0.000 0.977 68 G CA 0.649 45.792 45.100 0.072 0.000 0.641 68 G HN 1.024 nan 8.290 nan 0.000 0.533 69 H N 0.824 119.895 119.070 0.001 0.000 2.459 69 H HA 0.613 5.170 4.556 0.001 0.000 0.332 69 H C 0.493 175.821 175.328 0.001 0.000 1.094 69 H CA 0.047 56.096 56.048 0.002 0.000 1.224 69 H CB 1.492 31.255 29.762 0.002 0.000 1.449 69 H HN 0.508 nan 8.280 nan 0.000 0.484 70 K N 1.646 122.092 120.400 0.077 0.000 2.234 70 K HA 0.657 4.978 4.320 0.001 0.000 0.282 70 K C -0.424 176.209 176.600 0.055 0.000 1.039 70 K CA -0.265 56.050 56.287 0.046 0.000 0.928 70 K CB 0.950 33.459 32.500 0.016 0.000 1.039 70 K HN 0.742 nan 8.250 nan 0.000 0.470 71 A N 1.642 124.487 122.820 0.043 0.000 2.423 71 A HA 0.910 5.231 4.320 0.001 0.000 0.304 71 A C -0.853 176.748 177.584 0.027 0.000 1.104 71 A CA -0.734 51.325 52.037 0.036 0.000 0.757 71 A CB 0.977 19.997 19.000 0.033 0.000 1.313 71 A HN 0.747 nan 8.150 nan 0.000 0.423 72 I N 1.278 121.864 120.570 0.027 0.000 2.497 72 I HA 0.620 4.791 4.170 0.001 0.000 0.284 72 I C 0.365 176.500 176.117 0.031 0.000 1.060 72 I CA -0.137 61.180 61.300 0.027 0.000 1.071 72 I CB 1.913 39.928 38.000 0.025 0.000 1.216 72 I HN 0.930 nan 8.210 nan 0.000 0.442 73 G N 3.151 111.973 108.800 0.036 0.000 2.570 73 G HA2 0.374 4.335 3.960 0.001 0.000 0.310 73 G HA3 0.374 4.335 3.960 0.001 0.000 0.310 73 G C -1.191 173.742 174.900 0.055 0.000 1.266 73 G CA -0.444 44.681 45.100 0.041 0.000 0.825 73 G HN 0.258 nan 8.290 nan 0.000 0.483 74 T N 0.418 115.006 114.554 0.057 0.000 2.870 74 T HA 0.485 4.836 4.350 0.001 0.000 0.300 74 T C -0.265 174.480 174.700 0.076 0.000 0.989 74 T CA 0.189 62.334 62.100 0.075 0.000 1.139 74 T CB 1.071 69.977 68.868 0.063 0.000 0.920 74 T HN 0.513 nan 8.240 nan 0.000 0.537 75 V N 5.327 125.308 119.914 0.112 0.000 2.577 75 V HA 0.437 4.557 4.120 0.001 0.000 0.303 75 V C -0.306 175.879 176.094 0.151 0.000 1.042 75 V CA -0.883 61.477 62.300 0.100 0.000 0.872 75 V CB 1.736 33.601 31.823 0.070 0.000 0.998 75 V HN 0.711 nan 8.190 nan 0.000 0.423 76 L N 5.022 126.304 121.223 0.099 0.000 2.309 76 L HA 0.723 5.064 4.340 0.001 0.000 0.282 76 L C -0.671 176.242 176.870 0.072 0.000 1.036 76 L CA -0.827 54.070 54.840 0.096 0.000 0.806 76 L CB 1.884 43.977 42.059 0.056 0.000 1.220 76 L HN 0.327 nan 8.230 nan 0.000 0.429 77 V N 1.938 121.897 119.914 0.076 0.000 2.487 77 V HA 0.945 5.065 4.120 0.001 0.000 0.298 77 V C 0.329 176.405 176.094 -0.030 0.000 1.028 77 V CA -0.210 62.102 62.300 0.019 0.000 0.860 77 V CB 1.405 33.250 31.823 0.036 0.000 0.991 77 V HN 1.016 nan 8.190 nan 0.000 0.427 78 G N 5.079 113.859 108.800 -0.034 0.000 2.341 78 G HA2 0.446 4.407 3.960 0.001 0.000 0.299 78 G HA3 0.446 4.407 3.960 0.001 0.000 0.299 78 G C -3.301 171.582 174.900 -0.028 0.000 1.274 78 G CA -0.627 44.450 45.100 -0.038 0.000 0.853 78 G HN 0.424 nan 8.290 nan 0.000 0.493 79 P HA 0.280 nan 4.420 nan 0.000 0.268 79 P C -0.427 176.864 177.300 -0.016 0.000 1.485 79 P CA 0.539 63.628 63.100 -0.017 0.000 1.102 79 P CB 0.597 32.291 31.700 -0.010 0.000 1.501 80 T N 3.440 117.983 114.554 -0.019 0.000 2.876 80 T HA 0.495 4.845 4.350 0.001 0.000 0.289 80 T C -1.743 172.946 174.700 -0.018 0.000 1.014 80 T CA -2.244 59.844 62.100 -0.019 0.000 0.986 80 T CB 1.312 70.168 68.868 -0.021 0.000 1.021 80 T HN -0.032 nan 8.240 nan 0.000 0.458 81 P HA 0.151 nan 4.420 nan 0.000 0.221 81 P C -0.306 176.984 177.300 -0.016 0.000 1.150 81 P CA 0.435 63.525 63.100 -0.016 0.000 0.800 81 P CB 0.213 31.904 31.700 -0.015 0.000 0.787 82 V N -0.185 119.718 119.914 -0.017 0.000 2.971 82 V HA 0.225 4.346 4.120 0.001 0.000 0.309 82 V C -0.445 175.638 176.094 -0.018 0.000 1.130 82 V CA -1.131 61.159 62.300 -0.017 0.000 0.964 82 V CB 2.162 33.976 31.823 -0.016 0.000 1.029 82 V HN -0.135 nan 8.190 nan 0.000 0.427 83 N N 3.199 121.889 118.700 -0.017 0.000 2.468 83 N HA 0.387 5.127 4.740 0.001 0.000 0.265 83 N C -0.784 174.716 175.510 -0.016 0.000 1.199 83 N CA 0.302 53.342 53.050 -0.017 0.000 0.928 83 N CB 1.007 39.483 38.487 -0.018 0.000 1.059 83 N HN 0.526 nan 8.380 nan 0.000 0.467 84 I N 3.210 123.771 120.570 -0.016 0.000 2.418 84 I HA 0.269 4.439 4.170 0.001 0.000 0.287 84 I C -0.226 175.884 176.117 -0.012 0.000 1.008 84 I CA -0.690 60.600 61.300 -0.016 0.000 1.104 84 I CB 1.650 39.639 38.000 -0.019 0.000 1.264 84 I HN 0.173 nan 8.210 nan 0.000 0.438 85 I N 5.707 126.269 120.570 -0.013 0.000 2.297 85 I HA 0.361 4.531 4.170 0.001 0.000 0.291 85 I C 0.874 176.984 176.117 -0.012 0.000 1.033 85 I CA 0.063 61.357 61.300 -0.010 0.000 1.253 85 I CB 0.413 38.406 38.000 -0.011 0.000 1.396 85 I HN 0.618 nan 8.210 nan 0.000 0.476 86 G N 5.673 114.468 108.800 -0.007 0.000 2.557 86 G HA2 0.380 4.341 3.960 0.001 0.000 0.302 86 G HA3 0.380 4.341 3.960 0.001 0.000 0.302 86 G C 0.878 175.775 174.900 -0.005 0.000 1.311 86 G CA -0.540 44.556 45.100 -0.008 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N 0.104 120.601 120.500 -0.005 0.000 2.159 87 R HA -0.137 4.204 4.340 0.001 0.000 0.237 87 R C 2.417 178.718 176.300 0.002 0.000 1.131 87 R CA 1.431 57.529 56.100 -0.003 0.000 0.982 87 R CB -0.154 30.145 30.300 -0.002 0.000 0.868 87 R HN 0.708 nan 8.270 nan 0.000 0.453 88 N N 1.214 119.917 118.700 0.006 0.000 2.205 88 N HA -0.196 4.545 4.740 0.001 0.000 0.186 88 N C 1.515 177.033 175.510 0.012 0.000 1.015 88 N CA 1.497 54.554 53.050 0.012 0.000 0.862 88 N CB -0.247 38.251 38.487 0.017 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.274 120.955 121.223 0.009 0.000 2.470 89 L HA 0.221 4.561 4.340 0.001 0.000 0.219 89 L C 2.428 179.299 176.870 0.002 0.000 1.071 89 L CA -0.001 54.845 54.840 0.010 0.000 0.850 89 L CB -0.140 41.925 42.059 0.011 0.000 1.040 89 L HN -0.005 nan 8.230 nan 0.000 0.475 90 L N 0.292 121.512 121.223 -0.006 0.000 2.083 90 L HA -0.184 4.157 4.340 0.001 0.000 0.209 90 L C 2.847 179.708 176.870 -0.015 0.000 1.083 90 L CA 1.981 56.810 54.840 -0.017 0.000 0.752 90 L CB -0.916 41.131 42.059 -0.019 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.395 111.157 114.554 -0.004 0.000 2.788 91 T HA -0.224 4.127 4.350 0.001 0.000 0.268 91 T C 1.763 176.467 174.700 0.007 0.000 1.044 91 T CA 0.979 63.079 62.100 0.000 0.000 1.139 91 T CB -0.299 68.572 68.868 0.004 0.000 0.867 91 T HN 0.374 nan 8.240 nan 0.000 0.454 92 Q N 1.043 120.850 119.800 0.012 0.000 2.170 92 Q HA 0.039 4.380 4.340 0.001 0.000 0.203 92 Q C 2.401 178.422 176.000 0.035 0.000 0.976 92 Q CA 1.514 57.331 55.803 0.023 0.000 0.858 92 Q CB -0.478 28.276 28.738 0.027 0.000 0.907 92 Q HN 0.859 nan 8.270 nan 0.000 0.433 93 I N -3.827 116.756 120.570 0.022 0.000 3.684 93 I HA 0.331 4.502 4.170 0.001 0.000 0.304 93 I C 0.833 176.939 176.117 -0.019 0.000 1.278 93 I CA 0.552 61.866 61.300 0.023 0.000 1.272 93 I CB -0.062 37.914 38.000 -0.039 0.000 1.029 93 I HN 0.145 nan 8.210 nan 0.000 0.458 94 G N 1.299 110.095 108.800 -0.007 0.000 2.160 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 94 G C 0.199 175.077 174.900 -0.036 0.000 1.022 94 G CA 0.041 45.136 45.100 -0.008 0.000 0.741 94 G HN 0.580 nan 8.290 nan 0.000 0.508 95 C N 2.095 121.366 119.300 -0.048 0.000 2.585 95 C HA 0.785 5.245 4.460 0.001 0.000 0.406 95 C C 1.211 176.184 174.990 -0.028 0.000 1.312 95 C CA 0.774 59.761 59.018 -0.052 0.000 1.924 95 C CB -0.478 27.226 27.740 -0.059 0.000 2.578 95 C HN 1.030 nan 8.230 nan 0.000 0.580 96 T N 4.567 119.107 114.554 -0.023 0.000 2.916 96 T HA 0.630 4.981 4.350 0.001 0.000 0.292 96 T C -0.785 173.915 174.700 0.001 0.000 1.064 96 T CA -0.814 61.279 62.100 -0.010 0.000 1.011 96 T CB 1.028 69.888 68.868 -0.013 0.000 1.152 96 T HN 0.590 nan 8.240 nan 0.000 0.510 97 L N 1.968 123.203 121.223 0.021 0.000 2.325 97 L HA 0.576 4.917 4.340 0.001 0.000 0.279 97 L C 0.018 176.929 176.870 0.068 0.000 1.054 97 L CA -0.837 54.039 54.840 0.059 0.000 0.804 97 L CB 1.010 43.128 42.059 0.098 0.000 1.200 97 L HN 0.698 nan 8.230 nan 0.000 0.436 98 N N 3.516 122.279 118.700 0.105 0.000 2.336 98 N HA 0.617 5.358 4.740 0.001 0.000 0.290 98 N C -1.295 174.320 175.510 0.176 0.000 1.058 98 N CA -0.335 52.739 53.050 0.040 0.000 0.865 98 N CB 2.811 41.299 38.487 0.001 0.000 1.581 98 N HN 0.410 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574