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 1b6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.861 120.673 119.800 0.021 0.000 2.347 2 Q HA 0.625 5.020 4.340 0.090 0.000 0.262 2 Q C -0.973 175.044 176.000 0.029 0.000 0.980 2 Q CA -0.592 55.224 55.803 0.021 0.000 0.867 2 Q CB 0.750 29.505 28.738 0.029 0.000 1.242 2 Q HN 0.365 nan 8.270 nan 0.000 0.453 3 I N 3.944 124.525 120.570 0.019 0.000 2.339 3 I HA 0.270 4.494 4.170 0.090 0.000 0.290 3 I C 0.573 176.700 176.117 0.017 0.000 0.994 3 I CA -0.730 60.583 61.300 0.022 0.000 1.191 3 I CB 1.680 39.684 38.000 0.007 0.000 1.343 3 I HN 0.649 nan 8.210 nan 0.000 0.458 4 T N 3.554 118.137 114.554 0.048 0.000 2.816 4 T HA 0.476 4.880 4.350 0.090 0.000 0.282 4 T C 0.424 175.078 174.700 -0.075 0.000 0.993 4 T CA -0.640 61.468 62.100 0.014 0.000 0.994 4 T CB 1.303 70.296 68.868 0.208 0.000 1.025 4 T HN 0.481 nan 8.240 nan 0.000 0.529 5 L N 0.044 121.089 121.223 -0.296 0.000 2.872 5 L HA 0.331 4.725 4.340 0.090 0.000 0.245 5 L C 0.962 177.645 176.870 -0.313 0.000 1.211 5 L CA -0.573 54.100 54.840 -0.280 0.000 1.013 5 L CB -0.331 41.556 42.059 -0.287 0.000 1.326 5 L HN 0.761 nan 8.230 nan 0.000 0.525 6 W N 0.903 122.198 121.300 -0.008 0.000 2.425 6 W HA -0.006 4.709 4.660 0.092 0.000 0.277 6 W C 1.011 177.525 176.519 -0.009 0.000 1.231 6 W CA 0.274 57.613 57.345 -0.009 0.000 1.248 6 W CB 0.121 29.577 29.460 -0.006 0.000 1.117 6 W HN -0.006 nan 8.180 nan 0.000 0.568 7 K N -0.043 120.452 120.400 0.159 0.000 2.400 7 K HA 0.429 4.803 4.320 0.090 0.000 0.246 7 K C -0.174 176.446 176.600 0.033 0.000 0.995 7 K CA -1.194 55.147 56.287 0.091 0.000 0.840 7 K CB 1.673 34.228 32.500 0.092 0.000 1.293 7 K HN -0.344 nan 8.250 nan 0.000 0.445 8 R N 2.174 122.686 120.500 0.019 0.000 2.522 8 R HA 0.039 4.433 4.340 0.090 0.000 0.284 8 R C -1.941 174.360 176.300 0.001 0.000 1.032 8 R CA -1.085 55.015 56.100 -0.001 0.000 1.049 8 R CB -0.029 30.270 30.300 -0.002 0.000 0.956 8 R HN 0.314 nan 8.270 nan 0.000 0.422 9 P HA 0.043 nan 4.420 nan 0.000 0.237 9 P C -0.767 176.529 177.300 -0.005 0.000 1.788 9 P CA 0.238 63.333 63.100 -0.008 0.000 1.061 9 P CB 0.053 31.740 31.700 -0.022 0.000 1.967 10 L N 2.764 123.988 121.223 0.002 0.000 2.292 10 L HA 0.469 4.864 4.340 0.090 0.000 0.284 10 L C 0.815 177.688 176.870 0.006 0.000 1.065 10 L CA -0.735 54.106 54.840 0.002 0.000 0.806 10 L CB 1.595 43.656 42.059 0.003 0.000 1.175 10 L HN 0.106 nan 8.230 nan 0.000 0.431 11 V N -0.831 119.086 119.914 0.004 0.000 3.130 11 V HA 0.609 4.783 4.120 0.090 0.000 0.310 11 V C -0.170 175.929 176.094 0.009 0.000 1.158 11 V CA -0.653 61.653 62.300 0.010 0.000 1.029 11 V CB 1.926 33.756 31.823 0.011 0.000 1.057 11 V HN 0.614 nan 8.190 nan 0.000 0.436 12 T N 4.378 118.940 114.554 0.012 0.000 2.817 12 T HA 0.680 5.084 4.350 0.090 0.000 0.293 12 T C -0.000 174.707 174.700 0.012 0.000 0.964 12 T CA 0.112 62.218 62.100 0.009 0.000 1.085 12 T CB 0.417 69.291 68.868 0.009 0.000 0.921 12 T HN 0.943 nan 8.240 nan 0.000 0.502 13 I N 0.291 120.864 120.570 0.006 0.000 2.846 13 I HA 0.794 5.018 4.170 0.090 0.000 0.307 13 I C -0.490 175.627 176.117 -0.000 0.000 1.053 13 I CA -1.528 59.775 61.300 0.006 0.000 1.050 13 I CB 2.265 40.266 38.000 0.002 0.000 1.239 13 I HN 0.378 nan 8.210 nan 0.000 0.439 14 R N 4.361 124.860 120.500 -0.001 0.000 2.439 14 R HA 0.726 5.120 4.340 0.090 0.000 0.310 14 R C -1.766 174.526 176.300 -0.013 0.000 0.955 14 R CA -0.629 55.467 56.100 -0.007 0.000 0.853 14 R CB 1.727 32.024 30.300 -0.005 0.000 1.171 14 R HN 0.890 nan 8.270 nan 0.000 0.449 15 I N 3.433 123.988 120.570 -0.024 0.000 2.512 15 I HA 0.393 4.617 4.170 0.090 0.000 0.287 15 I C 0.262 176.350 176.117 -0.048 0.000 1.069 15 I CA 0.090 61.369 61.300 -0.036 0.000 1.056 15 I CB 1.827 39.801 38.000 -0.043 0.000 1.229 15 I HN 0.888 nan 8.210 nan 0.000 0.429 16 G N 4.632 113.402 108.800 -0.049 0.000 2.221 16 G HA2 -0.139 3.875 3.960 0.090 0.000 0.265 16 G HA3 -0.139 3.875 3.960 0.090 0.000 0.265 16 G C 0.998 175.876 174.900 -0.036 0.000 1.041 16 G CA 0.282 45.350 45.100 -0.053 0.000 0.807 16 G HN 2.041 nan 8.290 nan 0.000 0.502 17 G N -1.600 107.185 108.800 -0.026 0.000 2.168 17 G HA2 -0.226 3.788 3.960 0.090 0.000 0.263 17 G HA3 -0.226 3.788 3.960 0.090 0.000 0.263 17 G C 0.209 175.097 174.900 -0.019 0.000 0.977 17 G CA 1.506 46.594 45.100 -0.019 0.000 0.659 17 G HN 1.604 nan 8.290 nan 0.000 0.533 18 Q N -0.341 119.445 119.800 -0.024 0.000 2.337 18 Q HA 0.696 5.090 4.340 0.090 0.000 0.266 18 Q C -0.011 175.977 176.000 -0.020 0.000 1.023 18 Q CA -0.996 54.794 55.803 -0.022 0.000 0.829 18 Q CB 1.049 29.770 28.738 -0.029 0.000 1.306 18 Q HN 0.303 nan 8.270 nan 0.000 0.449 19 L N 3.654 124.869 121.223 -0.015 0.000 2.326 19 L HA 0.501 4.895 4.340 0.090 0.000 0.278 19 L C -0.306 176.556 176.870 -0.012 0.000 1.092 19 L CA -0.030 54.803 54.840 -0.011 0.000 0.810 19 L CB 0.885 42.939 42.059 -0.007 0.000 1.153 19 L HN 0.629 nan 8.230 nan 0.000 0.439 20 K N 2.171 122.565 120.400 -0.011 0.000 2.533 20 K HA 0.417 4.791 4.320 0.090 0.000 0.272 20 K C -1.403 175.193 176.600 -0.008 0.000 0.985 20 K CA -1.034 55.246 56.287 -0.012 0.000 0.876 20 K CB 2.263 34.752 32.500 -0.018 0.000 1.452 20 K HN 0.333 nan 8.250 nan 0.000 0.439 21 E N 0.891 121.087 120.200 -0.007 0.000 2.249 21 E HA 0.543 4.947 4.350 0.090 0.000 0.280 21 E C -1.011 175.585 176.600 -0.007 0.000 1.016 21 E CA -0.474 55.923 56.400 -0.005 0.000 0.830 21 E CB 1.882 31.580 29.700 -0.004 0.000 1.081 21 E HN 0.638 nan 8.360 nan 0.000 0.395 22 A N 2.716 125.533 122.820 -0.006 0.000 2.498 22 A HA 0.543 4.917 4.320 0.090 0.000 0.298 22 A C -1.333 176.246 177.584 -0.008 0.000 1.075 22 A CA -0.739 51.293 52.037 -0.008 0.000 0.714 22 A CB 1.236 20.231 19.000 -0.008 0.000 1.299 22 A HN 0.444 nan 8.150 nan 0.000 0.407 23 L N 1.806 123.022 121.223 -0.012 0.000 2.276 23 L HA 0.526 4.920 4.340 0.090 0.000 0.286 23 L C -0.700 176.160 176.870 -0.017 0.000 1.061 23 L CA -0.234 54.598 54.840 -0.014 0.000 0.807 23 L CB 0.744 42.793 42.059 -0.017 0.000 1.177 23 L HN 0.593 nan 8.230 nan 0.000 0.429 24 L N 5.170 126.382 121.223 -0.018 0.000 2.342 24 L HA 0.264 4.658 4.340 0.090 0.000 0.285 24 L C -0.374 176.481 176.870 -0.026 0.000 1.095 24 L CA -0.024 54.803 54.840 -0.022 0.000 0.843 24 L CB 0.210 42.255 42.059 -0.024 0.000 1.201 24 L HN 0.587 nan 8.230 nan 0.000 0.445 25 D N 2.252 122.637 120.400 -0.025 0.000 2.461 25 D HA 0.103 4.797 4.640 0.090 0.000 0.240 25 D C 1.166 177.450 176.300 -0.027 0.000 1.094 25 D CA -0.316 53.667 54.000 -0.028 0.000 0.868 25 D CB 1.606 42.390 40.800 -0.028 0.000 1.062 25 D HN 0.571 nan 8.370 nan 0.000 0.530 26 T N -0.213 114.323 114.554 -0.029 0.000 3.085 26 T HA 0.062 4.467 4.350 0.090 0.000 0.263 26 T C 1.622 176.306 174.700 -0.025 0.000 1.127 26 T CA 0.557 62.642 62.100 -0.024 0.000 1.103 26 T CB 0.195 69.049 68.868 -0.023 0.000 0.921 26 T HN 0.287 nan 8.240 nan 0.000 0.510 27 G N 0.637 109.419 108.800 -0.031 0.000 2.880 27 G HA2 0.497 4.511 3.960 0.090 0.000 0.209 27 G HA3 0.497 4.511 3.960 0.090 0.000 0.209 27 G C 0.498 175.379 174.900 -0.032 0.000 1.157 27 G CA 0.039 45.120 45.100 -0.033 0.000 0.779 27 G HN 0.791 nan 8.290 nan 0.000 0.539 28 A N 0.559 123.362 122.820 -0.030 0.000 2.274 28 A HA 0.527 4.901 4.320 0.090 0.000 0.309 28 A C 0.675 178.246 177.584 -0.022 0.000 1.226 28 A CA -0.461 51.558 52.037 -0.030 0.000 0.853 28 A CB 0.794 19.777 19.000 -0.029 0.000 1.146 28 A HN 0.050 nan 8.150 nan 0.000 0.518 29 D N 0.951 121.338 120.400 -0.021 0.000 2.149 29 D HA -0.037 4.657 4.640 0.090 0.000 0.201 29 D C 0.014 176.310 176.300 -0.006 0.000 0.972 29 D CA 1.459 55.452 54.000 -0.012 0.000 0.835 29 D CB 0.243 41.037 40.800 -0.010 0.000 0.966 29 D HN 0.613 nan 8.370 nan 0.000 0.476 30 D N -0.446 119.949 120.400 -0.008 0.000 2.414 30 D HA 0.260 4.954 4.640 0.090 0.000 0.241 30 D C -0.343 175.956 176.300 -0.003 0.000 1.008 30 D CA -0.303 53.697 54.000 -0.000 0.000 1.001 30 D CB 1.498 42.301 40.800 0.005 0.000 1.277 30 D HN -0.271 nan 8.370 nan 0.000 0.538 31 T N 0.605 115.163 114.554 0.006 0.000 2.744 31 T HA 0.408 4.812 4.350 0.090 0.000 0.291 31 T C -0.148 174.556 174.700 0.008 0.000 0.957 31 T CA -0.480 61.623 62.100 0.005 0.000 1.002 31 T CB 0.726 69.600 68.868 0.010 0.000 0.919 31 T HN 0.018 nan 8.240 nan 0.000 0.468 32 V N 5.757 125.670 119.914 -0.002 0.000 2.409 32 V HA 0.491 4.665 4.120 0.090 0.000 0.291 32 V C -0.343 175.745 176.094 -0.009 0.000 1.020 32 V CA -0.945 61.353 62.300 -0.003 0.000 0.848 32 V CB 1.356 33.172 31.823 -0.013 0.000 0.990 32 V HN 0.710 nan 8.190 nan 0.000 0.430 33 I N 3.579 124.144 120.570 -0.008 0.000 2.648 33 I HA 0.427 4.651 4.170 0.090 0.000 0.304 33 I C 0.708 176.810 176.117 -0.025 0.000 1.009 33 I CA -0.716 60.572 61.300 -0.019 0.000 1.114 33 I CB 2.027 40.010 38.000 -0.028 0.000 1.293 33 I HN 0.852 nan 8.210 nan 0.000 0.449 34 E N 3.073 123.255 120.200 -0.029 0.000 2.425 34 E HA 0.029 4.433 4.350 0.090 0.000 0.258 34 E C -0.567 176.008 176.600 -0.041 0.000 1.151 34 E CA -0.512 55.869 56.400 -0.032 0.000 0.958 34 E CB 0.513 30.195 29.700 -0.028 0.000 0.968 34 E HN 0.341 nan 8.360 nan 0.000 0.451 35 E N 0.984 121.158 120.200 -0.043 0.000 2.558 35 E HA 0.048 4.452 4.350 0.090 0.000 0.255 35 E C -0.266 176.301 176.600 -0.055 0.000 0.968 35 E CA 0.846 57.214 56.400 -0.054 0.000 0.939 35 E CB 0.149 29.820 29.700 -0.049 0.000 0.921 35 E HN 0.502 nan 8.360 nan 0.000 0.477 36 M N 1.074 120.631 119.600 -0.070 0.000 2.732 36 M HA 0.420 4.954 4.480 0.090 0.000 0.272 36 M C -1.488 174.754 176.300 -0.096 0.000 1.203 36 M CA -0.868 54.387 55.300 -0.075 0.000 0.841 36 M CB 1.570 34.122 32.600 -0.081 0.000 1.685 36 M HN 0.073 nan 8.290 nan 0.000 0.492 37 N N 1.273 119.924 118.700 -0.081 0.000 2.414 37 N HA 0.648 5.442 4.740 0.090 0.000 0.256 37 N C -1.593 173.833 175.510 -0.140 0.000 1.029 37 N CA -0.376 52.630 53.050 -0.074 0.000 0.948 37 N CB 1.222 39.695 38.487 -0.023 0.000 1.102 37 N HN 0.417 nan 8.380 nan 0.000 0.496 38 L N 3.451 124.521 121.223 -0.254 0.000 2.346 38 L HA 0.578 4.972 4.340 0.090 0.000 0.276 38 L C -2.090 174.679 176.870 -0.169 0.000 1.006 38 L CA -2.012 52.603 54.840 -0.374 0.000 0.817 38 L CB 1.809 43.338 42.059 -0.884 0.000 1.272 38 L HN 0.284 nan 8.230 nan 0.000 0.421 39 P HA 0.317 nan 4.420 nan 0.000 0.270 39 P C -0.013 177.377 177.300 0.151 0.000 1.223 39 P CA 0.266 63.398 63.100 0.052 0.000 0.785 39 P CB 0.625 32.339 31.700 0.024 0.000 0.923 40 G N -1.400 107.510 108.800 0.184 0.000 2.756 40 G HA2 0.273 4.287 3.960 0.090 0.000 0.678 40 G HA3 0.273 4.287 3.960 0.090 0.000 0.678 40 G C -0.406 174.674 174.900 0.300 0.000 1.349 40 G CA -0.381 44.849 45.100 0.216 0.000 0.847 40 G HN 0.635 nan 8.290 nan 0.000 0.548 41 K N 0.205 120.708 120.400 0.171 0.000 2.138 41 K HA 0.752 5.126 4.320 0.090 0.000 0.251 41 K C 0.485 177.094 176.600 0.015 0.000 1.015 41 K CA 0.675 56.990 56.287 0.047 0.000 0.917 41 K CB 0.709 33.173 32.500 -0.061 0.000 1.021 41 K HN 1.946 nan 8.250 nan 0.000 0.485 42 W N -2.132 119.006 121.300 -0.269 0.000 3.107 42 W HA 0.725 5.431 4.660 0.077 0.000 0.331 42 W C -0.587 175.770 176.519 -0.271 0.000 1.204 42 W CA -0.825 56.212 57.345 -0.514 0.000 1.184 42 W CB 0.504 29.329 29.460 -1.058 0.000 1.421 42 W HN 0.854 nan 8.180 nan 0.000 0.544 43 K N 2.038 122.484 120.400 0.078 0.000 2.324 43 K HA 0.694 5.068 4.320 0.090 0.000 0.253 43 K C -3.107 173.646 176.600 0.255 0.000 0.932 43 K CA -1.708 54.597 56.287 0.030 0.000 0.799 43 K CB 1.240 33.730 32.500 -0.017 0.000 1.154 43 K HN 0.291 nan 8.250 nan 0.000 0.425 44 P HA 0.273 nan 4.420 nan 0.000 0.268 44 P C -0.801 176.583 177.300 0.140 0.000 1.205 44 P CA -0.135 63.132 63.100 0.278 0.000 0.771 44 P CB 0.667 32.499 31.700 0.219 0.000 0.858 45 K N 2.338 122.808 120.400 0.117 0.000 2.555 45 K HA 0.602 4.977 4.320 0.090 0.000 0.279 45 K C -1.436 175.219 176.600 0.091 0.000 0.986 45 K CA -0.754 55.586 56.287 0.088 0.000 0.880 45 K CB 1.601 34.148 32.500 0.077 0.000 1.474 45 K HN 0.370 nan 8.250 nan 0.000 0.433 46 M N 4.370 124.036 119.600 0.110 0.000 2.259 46 M HA 0.455 4.989 4.480 0.090 0.000 0.304 46 M C -0.638 175.792 176.300 0.217 0.000 1.019 46 M CA -0.853 54.549 55.300 0.169 0.000 0.922 46 M CB 1.592 34.303 32.600 0.186 0.000 1.600 46 M HN 0.521 nan 8.290 nan 0.000 0.433 47 I N -0.569 120.094 120.570 0.155 0.000 2.892 47 I HA 1.068 5.292 4.170 0.090 0.000 0.306 47 I C -0.400 175.551 176.117 -0.276 0.000 1.078 47 I CA -0.815 60.490 61.300 0.008 0.000 1.032 47 I CB 2.328 40.310 38.000 -0.030 0.000 1.229 47 I HN 0.655 nan 8.210 nan 0.000 0.435 48 G N 1.529 109.927 108.800 -0.670 0.000 2.571 48 G HA2 0.746 4.760 3.960 0.090 0.000 0.304 48 G HA3 0.746 4.760 3.960 0.090 0.000 0.304 48 G C -0.841 173.735 174.900 -0.539 0.000 1.314 48 G CA -0.496 43.941 45.100 -1.104 0.000 0.975 48 G HN 1.091 nan 8.290 nan 0.000 0.485 49 G N -0.228 108.346 108.800 -0.376 0.000 3.195 49 G HA2 0.513 4.527 3.960 0.090 0.000 0.217 49 G HA3 0.513 4.527 3.960 0.090 0.000 0.217 49 G C -0.746 174.062 174.900 -0.153 0.000 1.166 49 G CA -0.771 44.204 45.100 -0.208 0.000 0.812 49 G HN 0.554 nan 8.290 nan 0.000 0.617 50 I N 1.642 122.155 120.570 -0.095 0.000 2.496 50 I HA 0.382 4.606 4.170 0.090 0.000 0.285 50 I C 1.574 177.662 176.117 -0.050 0.000 1.080 50 I CA 1.693 62.957 61.300 -0.060 0.000 1.404 50 I CB 0.254 38.227 38.000 -0.044 0.000 1.403 50 I HN 1.195 nan 8.210 nan 0.000 0.539 51 G N 4.352 113.135 108.800 -0.028 0.000 2.258 51 G HA2 -0.074 3.940 3.960 0.090 0.000 0.233 51 G HA3 -0.074 3.940 3.960 0.090 0.000 0.233 51 G C 0.500 175.404 174.900 0.007 0.000 1.006 51 G CA 0.163 45.257 45.100 -0.010 0.000 0.620 51 G HN 1.528 nan 8.290 nan 0.000 0.511 52 G N -1.485 107.304 108.800 -0.017 0.000 2.346 52 G HA2 0.484 4.498 3.960 0.090 0.000 0.294 52 G HA3 0.484 4.498 3.960 0.090 0.000 0.294 52 G C -0.905 173.969 174.900 -0.044 0.000 1.294 52 G CA -0.230 44.899 45.100 0.047 0.000 0.962 52 G HN 0.935 nan 8.290 nan 0.000 0.508 53 F N 0.664 120.614 119.950 -0.000 0.000 2.397 53 F HA 0.776 5.309 4.527 0.010 0.000 0.331 53 F C 1.157 176.958 175.800 0.000 0.000 1.090 53 F CA -0.298 57.703 58.000 0.001 0.000 1.065 53 F CB 1.582 40.584 39.000 0.003 0.000 1.184 53 F HN 0.588 nan 8.300 nan 0.000 0.499 54 I N -0.830 119.826 120.570 0.142 0.000 2.934 54 I HA 0.567 4.791 4.170 0.090 0.000 0.306 54 I C -1.237 174.935 176.117 0.092 0.000 1.110 54 I CA -1.192 60.159 61.300 0.086 0.000 1.019 54 I CB 2.298 40.313 38.000 0.026 0.000 1.227 54 I HN 0.326 nan 8.210 nan 0.000 0.434 55 K N 3.333 123.770 120.400 0.062 0.000 2.183 55 K HA 0.639 5.013 4.320 0.090 0.000 0.274 55 K C -0.703 175.908 176.600 0.018 0.000 1.009 55 K CA -0.621 55.698 56.287 0.053 0.000 0.888 55 K CB 2.200 34.729 32.500 0.047 0.000 1.078 55 K HN 0.618 nan 8.250 nan 0.000 0.459 56 V N -0.026 119.899 119.914 0.020 0.000 3.102 56 V HA 0.582 4.756 4.120 0.090 0.000 0.312 56 V C -0.683 175.388 176.094 -0.038 0.000 1.135 56 V CA -1.355 60.934 62.300 -0.018 0.000 1.022 56 V CB 1.952 33.778 31.823 0.005 0.000 1.056 56 V HN 0.673 nan 8.190 nan 0.000 0.436 57 R N 1.499 121.925 120.500 -0.124 0.000 2.294 57 R HA 0.478 4.872 4.340 0.090 0.000 0.319 57 R C -0.673 175.589 176.300 -0.063 0.000 0.984 57 R CA -0.430 55.541 56.100 -0.214 0.000 0.861 57 R CB 1.776 31.640 30.300 -0.725 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.380 123.183 119.800 0.006 0.000 2.331 58 Q HA 0.199 4.593 4.340 0.090 0.000 0.257 58 Q C -1.458 174.513 176.000 -0.048 0.000 0.957 58 Q CA -0.428 55.392 55.803 0.028 0.000 0.923 58 Q CB 0.708 29.480 28.738 0.057 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.577 122.943 120.300 0.110 0.000 2.335 59 Y HA 0.297 4.903 4.550 0.093 0.000 0.338 59 Y C -0.211 175.730 175.900 0.070 0.000 0.977 59 Y CA -0.754 57.410 58.100 0.107 0.000 1.114 59 Y CB 1.418 39.926 38.460 0.081 0.000 1.182 59 Y HN 0.585 nan 8.280 nan 0.000 0.463 60 D N 2.034 122.551 120.400 0.195 0.000 2.277 60 D HA 0.154 4.848 4.640 0.090 0.000 0.250 60 D C -0.170 176.197 176.300 0.111 0.000 1.032 60 D CA -0.391 53.683 54.000 0.123 0.000 0.947 60 D CB 1.322 42.170 40.800 0.080 0.000 1.159 60 D HN 0.573 nan 8.370 nan 0.000 0.460 61 Q N -0.049 119.798 119.800 0.078 0.000 2.434 61 Q HA -0.177 4.217 4.340 0.090 0.000 0.299 61 Q C -0.641 175.394 176.000 0.058 0.000 1.286 61 Q CA 0.301 56.140 55.803 0.060 0.000 0.872 61 Q CB -0.534 28.234 28.738 0.051 0.000 1.193 61 Q HN 0.356 nan 8.270 nan 0.000 0.466 62 I N 1.158 121.764 120.570 0.060 0.000 2.342 62 I HA 0.253 4.477 4.170 0.090 0.000 0.291 62 I C -1.970 174.159 176.117 0.021 0.000 1.010 62 I CA -2.247 59.076 61.300 0.037 0.000 1.308 62 I CB 0.724 38.740 38.000 0.027 0.000 1.400 62 I HN -0.052 nan 8.210 nan 0.000 0.488 63 P HA 0.243 nan 4.420 nan 0.000 0.282 63 P C -0.854 176.448 177.300 0.003 0.000 1.262 63 P CA -0.095 63.011 63.100 0.010 0.000 0.773 63 P CB 0.901 32.605 31.700 0.007 0.000 0.879 64 V N 3.110 123.030 119.914 0.009 0.000 2.638 64 V HA 0.340 4.514 4.120 0.090 0.000 0.306 64 V C -0.068 176.036 176.094 0.017 0.000 1.052 64 V CA -0.659 61.645 62.300 0.007 0.000 0.885 64 V CB 2.080 33.907 31.823 0.007 0.000 0.999 64 V HN 0.448 nan 8.190 nan 0.000 0.424 65 E N 4.205 124.414 120.200 0.016 0.000 2.109 65 E HA 0.653 5.057 4.350 0.090 0.000 0.278 65 E C -1.117 175.505 176.600 0.037 0.000 0.954 65 E CA -0.363 56.053 56.400 0.028 0.000 0.779 65 E CB 1.156 30.865 29.700 0.015 0.000 1.093 65 E HN 0.631 nan 8.360 nan 0.000 0.401 69 H N 1.562 120.633 119.070 0.001 0.000 2.527 69 H HA 0.579 5.189 4.556 0.090 0.000 0.321 69 H C 0.341 175.670 175.328 0.001 0.000 1.087 69 H CA 0.288 56.337 56.048 0.002 0.000 1.337 69 H CB 1.511 31.274 29.762 0.002 0.000 1.440 69 H HN 0.383 nan 8.280 nan 0.000 0.490 70 K N 1.503 121.954 120.400 0.085 0.000 2.218 70 K HA 0.690 5.065 4.320 0.090 0.000 0.276 70 K C -0.370 176.265 176.600 0.057 0.000 1.022 70 K CA -0.168 56.150 56.287 0.052 0.000 0.946 70 K CB 1.034 33.549 32.500 0.024 0.000 1.000 70 K HN 0.806 nan 8.250 nan 0.000 0.468 71 A N 1.176 124.020 122.820 0.040 0.000 2.547 71 A HA 0.781 5.155 4.320 0.090 0.000 0.297 71 A C -1.247 176.353 177.584 0.026 0.000 1.056 71 A CA -0.565 51.492 52.037 0.033 0.000 0.688 71 A CB 1.058 20.076 19.000 0.031 0.000 1.282 71 A HN 0.707 nan 8.150 nan 0.000 0.400 72 I N 1.955 122.540 120.570 0.025 0.000 2.497 72 I HA 0.634 4.858 4.170 0.090 0.000 0.284 72 I C 0.455 176.589 176.117 0.028 0.000 1.060 72 I CA -0.163 61.152 61.300 0.025 0.000 1.071 72 I CB 1.918 39.932 38.000 0.024 0.000 1.216 72 I HN 0.950 nan 8.210 nan 0.000 0.442 73 G N 3.236 112.056 108.800 0.033 0.000 2.650 73 G HA2 0.405 4.419 3.960 0.090 0.000 0.310 73 G HA3 0.405 4.419 3.960 0.090 0.000 0.310 73 G C -1.155 173.775 174.900 0.051 0.000 1.270 73 G CA -0.412 44.711 45.100 0.037 0.000 0.810 73 G HN 0.256 nan 8.290 nan 0.000 0.493 74 T N 0.436 115.022 114.554 0.053 0.000 2.851 74 T HA 0.486 4.890 4.350 0.090 0.000 0.298 74 T C -0.271 174.471 174.700 0.071 0.000 0.977 74 T CA 0.112 62.254 62.100 0.071 0.000 1.126 74 T CB 1.220 70.125 68.868 0.061 0.000 0.916 74 T HN 0.455 nan 8.240 nan 0.000 0.529 75 V N 5.188 125.166 119.914 0.105 0.000 2.531 75 V HA 0.420 4.594 4.120 0.090 0.000 0.301 75 V C -0.273 175.906 176.094 0.142 0.000 1.034 75 V CA -0.878 61.478 62.300 0.094 0.000 0.865 75 V CB 1.674 33.535 31.823 0.062 0.000 0.995 75 V HN 0.718 nan 8.190 nan 0.000 0.424 76 L N 5.252 126.530 121.223 0.092 0.000 2.282 76 L HA 0.635 5.030 4.340 0.090 0.000 0.288 76 L C -0.547 176.363 176.870 0.068 0.000 1.033 76 L CA -0.752 54.141 54.840 0.088 0.000 0.807 76 L CB 1.751 43.838 42.059 0.046 0.000 1.209 76 L HN 0.327 nan 8.230 nan 0.000 0.423 77 V N 2.492 122.456 119.914 0.082 0.000 2.398 77 V HA 0.897 5.071 4.120 0.090 0.000 0.286 77 V C 0.455 176.531 176.094 -0.029 0.000 1.026 77 V CA -0.198 62.118 62.300 0.026 0.000 0.868 77 V CB 1.228 33.086 31.823 0.059 0.000 0.982 77 V HN 0.984 nan 8.190 nan 0.000 0.443 78 G N 5.228 114.008 108.800 -0.034 0.000 2.495 78 G HA2 0.515 4.529 3.960 0.090 0.000 0.294 78 G HA3 0.515 4.529 3.960 0.090 0.000 0.294 78 G C -3.306 171.574 174.900 -0.033 0.000 1.397 78 G CA -0.820 44.255 45.100 -0.041 0.000 0.790 78 G HN 0.408 nan 8.290 nan 0.000 0.486 79 P HA 0.241 nan 4.420 nan 0.000 0.267 79 P C -0.402 176.886 177.300 -0.019 0.000 1.328 79 P CA 0.626 63.713 63.100 -0.022 0.000 0.990 79 P CB 0.621 32.311 31.700 -0.016 0.000 1.168 80 T N 3.820 118.361 114.554 -0.021 0.000 2.893 80 T HA 0.454 4.858 4.350 0.090 0.000 0.293 80 T C -1.636 173.053 174.700 -0.019 0.000 1.027 80 T CA -2.195 59.892 62.100 -0.021 0.000 0.988 80 T CB 1.621 70.476 68.868 -0.023 0.000 1.043 80 T HN 0.059 nan 8.240 nan 0.000 0.461 81 P HA 0.103 nan 4.420 nan 0.000 0.219 81 P C 0.368 177.659 177.300 -0.016 0.000 1.150 81 P CA 0.510 63.600 63.100 -0.016 0.000 0.814 81 P CB 0.371 32.062 31.700 -0.015 0.000 0.787 82 V N 0.029 119.932 119.914 -0.017 0.000 3.049 82 V HA 0.365 4.539 4.120 0.090 0.000 0.309 82 V C -1.222 174.862 176.094 -0.018 0.000 1.148 82 V CA -1.152 61.139 62.300 -0.017 0.000 0.990 82 V CB 2.235 34.049 31.823 -0.016 0.000 1.039 82 V HN -0.139 nan 8.190 nan 0.000 0.430 83 N N 4.597 123.287 118.700 -0.017 0.000 2.475 83 N HA 0.402 5.196 4.740 0.090 0.000 0.267 83 N C -0.726 174.774 175.510 -0.016 0.000 1.169 83 N CA 0.315 53.355 53.050 -0.017 0.000 0.947 83 N CB 0.929 39.407 38.487 -0.017 0.000 1.061 83 N HN 0.554 nan 8.380 nan 0.000 0.466 84 I N 3.301 123.862 120.570 -0.016 0.000 2.389 84 I HA 0.273 4.497 4.170 0.090 0.000 0.288 84 I C -0.113 175.996 176.117 -0.013 0.000 0.999 84 I CA -0.689 60.601 61.300 -0.017 0.000 1.129 84 I CB 1.515 39.502 38.000 -0.021 0.000 1.288 84 I HN 0.167 nan 8.210 nan 0.000 0.444 85 I N 5.898 126.460 120.570 -0.013 0.000 2.291 85 I HA 0.307 4.531 4.170 0.090 0.000 0.290 85 I C 0.933 177.042 176.117 -0.012 0.000 1.050 85 I CA 0.119 61.413 61.300 -0.010 0.000 1.245 85 I CB 0.490 38.484 38.000 -0.010 0.000 1.405 85 I HN 0.610 nan 8.210 nan 0.000 0.478 86 G N 5.788 114.583 108.800 -0.009 0.000 2.543 86 G HA2 0.306 4.320 3.960 0.090 0.000 0.290 86 G HA3 0.306 4.320 3.960 0.090 0.000 0.290 86 G C 0.948 175.843 174.900 -0.009 0.000 1.310 86 G CA -0.497 44.597 45.100 -0.011 0.000 1.025 86 G HN 0.569 nan 8.290 nan 0.000 0.502 87 R N 0.153 120.648 120.500 -0.009 0.000 2.159 87 R HA -0.138 4.256 4.340 0.090 0.000 0.237 87 R C 2.395 178.694 176.300 -0.002 0.000 1.131 87 R CA 1.419 57.515 56.100 -0.007 0.000 0.982 87 R CB -0.178 30.118 30.300 -0.006 0.000 0.868 87 R HN 0.714 nan 8.270 nan 0.000 0.453 88 N N 1.180 119.881 118.700 0.002 0.000 2.205 88 N HA -0.192 4.602 4.740 0.090 0.000 0.186 88 N C 1.570 177.085 175.510 0.008 0.000 1.015 88 N CA 1.447 54.502 53.050 0.007 0.000 0.862 88 N CB -0.268 38.227 38.487 0.013 0.000 0.986 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.164 121.062 121.223 0.005 0.000 2.357 89 L HA 0.203 4.597 4.340 0.090 0.000 0.211 89 L C 2.469 179.338 176.870 -0.002 0.000 1.075 89 L CA 0.052 54.896 54.840 0.006 0.000 0.830 89 L CB -0.183 41.881 42.059 0.008 0.000 0.996 89 L HN 0.001 nan 8.230 nan 0.000 0.467 90 L N 0.218 121.435 121.223 -0.009 0.000 2.079 90 L HA -0.195 4.199 4.340 0.090 0.000 0.210 90 L C 2.810 179.668 176.870 -0.019 0.000 1.081 90 L CA 1.976 56.804 54.840 -0.020 0.000 0.752 90 L CB -0.920 41.127 42.059 -0.021 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.597 110.951 114.554 -0.010 0.000 2.867 91 T HA -0.207 4.197 4.350 0.090 0.000 0.268 91 T C 1.750 176.448 174.700 -0.003 0.000 1.057 91 T CA 0.878 62.974 62.100 -0.006 0.000 1.136 91 T CB -0.268 68.599 68.868 -0.001 0.000 0.874 91 T HN 0.378 nan 8.240 nan 0.000 0.466 92 Q N 1.022 120.823 119.800 0.002 0.000 2.170 92 Q HA 0.051 4.445 4.340 0.090 0.000 0.203 92 Q C 2.296 178.305 176.000 0.015 0.000 0.976 92 Q CA 1.426 57.236 55.803 0.012 0.000 0.858 92 Q CB -0.458 28.291 28.738 0.018 0.000 0.907 92 Q HN 0.852 nan 8.270 nan 0.000 0.433 93 I N -3.443 117.126 120.570 -0.002 0.000 3.875 93 I HA 0.356 4.580 4.170 0.090 0.000 0.329 93 I C 0.757 176.839 176.117 -0.057 0.000 1.295 93 I CA 0.081 61.369 61.300 -0.021 0.000 1.129 93 I CB -0.315 37.641 38.000 -0.074 0.000 1.008 93 I HN 0.061 nan 8.210 nan 0.000 0.413 97 L N 1.969 123.209 121.223 0.028 0.000 2.295 97 L HA 0.611 5.005 4.340 0.090 0.000 0.285 97 L C -0.160 176.767 176.870 0.094 0.000 1.035 97 L CA -0.856 54.026 54.840 0.071 0.000 0.806 97 L CB 1.085 43.204 42.059 0.101 0.000 1.214 97 L HN 0.652 nan 8.230 nan 0.000 0.426 98 N N 4.129 122.902 118.700 0.121 0.000 2.249 98 N HA 0.681 5.475 4.740 0.090 0.000 0.296 98 N C -1.181 174.456 175.510 0.212 0.000 1.051 98 N CA -0.321 52.774 53.050 0.075 0.000 0.815 98 N CB 2.949 41.446 38.487 0.016 0.000 1.487 98 N HN 0.414 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.581 4.527 0.090 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574