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 2i2v_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 1.936 122.370 120.400 0.056 0.000 2.664 2 K HA 0.335 4.655 4.320 0.000 0.000 0.298 2 K C -0.895 175.772 176.600 0.112 0.000 1.152 2 K CA -0.277 56.058 56.287 0.079 0.000 1.038 2 K CB 0.689 33.232 32.500 0.072 0.000 1.342 2 K HN 0.491 nan 8.250 nan 0.000 0.496 3 T N 0.190 114.829 114.554 0.141 0.000 2.854 3 T HA -0.031 4.319 4.350 0.000 0.000 0.336 3 T C 0.766 175.640 174.700 0.289 0.000 1.095 3 T CA -0.446 61.763 62.100 0.183 0.000 1.118 3 T CB 0.437 69.482 68.868 0.294 0.000 1.025 3 T HN 0.436 nan 8.240 nan 0.000 0.549 4 F N 1.063 120.976 119.950 -0.062 0.000 2.201 4 F HA 0.235 4.762 4.527 0.000 0.000 0.254 4 F C 1.246 177.310 175.800 0.439 0.000 1.129 4 F CA 1.197 59.202 58.000 0.007 0.000 1.276 4 F CB 0.024 38.821 39.000 -0.338 0.000 1.626 4 F HN 0.918 nan 8.300 nan 0.000 0.478 5 T N 0.633 114.859 114.554 -0.546 0.000 3.814 5 T HA 0.359 4.709 4.350 0.000 0.000 0.398 5 T C -1.078 173.012 174.700 -1.015 0.000 0.937 5 T CA -0.372 61.463 62.100 -0.440 0.000 1.017 5 T CB -1.027 67.759 68.868 -0.137 0.000 1.297 5 T HN 1.040 nan 8.240 nan 0.000 0.431 6 A N 4.806 127.224 122.820 -0.670 0.000 2.466 6 A HA 0.637 4.957 4.320 0.000 0.000 0.238 6 A C 0.166 177.599 177.584 -0.250 0.000 1.074 6 A CA -0.018 51.772 52.037 -0.410 0.000 0.774 6 A CB 0.318 19.221 19.000 -0.162 0.000 1.015 6 A HN 0.639 nan 8.150 nan 0.000 0.498 7 K N 2.304 122.639 120.400 -0.109 0.000 2.307 7 K HA 0.339 4.659 4.320 0.000 0.000 0.263 7 K C -2.346 174.253 176.600 -0.002 0.000 0.973 7 K CA -2.093 54.172 56.287 -0.037 0.000 0.846 7 K CB 1.289 33.791 32.500 0.005 0.000 1.100 7 K HN 0.252 nan 8.250 nan 0.000 0.438 8 P HA -0.295 nan 4.420 nan 0.000 0.217 8 P C 1.184 178.505 177.300 0.036 0.000 1.158 8 P CA 1.569 64.680 63.100 0.019 0.000 0.887 8 P CB 0.475 32.192 31.700 0.028 0.000 0.792 9 E N -0.102 120.122 120.200 0.039 0.000 1.993 9 E HA -0.116 4.234 4.350 0.000 0.000 0.198 9 E C 0.215 176.849 176.600 0.057 0.000 0.999 9 E CA 1.683 58.112 56.400 0.048 0.000 0.850 9 E CB -1.505 28.221 29.700 0.044 0.000 0.796 9 E HN 0.134 nan 8.360 nan 0.000 0.482 10 T N 0.223 114.812 114.554 0.059 0.000 2.891 10 T HA 0.341 4.691 4.350 0.000 0.000 0.258 10 T C -0.297 174.449 174.700 0.077 0.000 0.942 10 T CA -0.397 61.745 62.100 0.070 0.000 1.200 10 T CB -0.364 68.551 68.868 0.078 0.000 0.922 10 T HN 0.056 nan 8.240 nan 0.000 0.585 11 V N 4.329 124.290 119.914 0.079 0.000 2.668 11 V HA 0.277 4.397 4.120 0.000 0.000 0.304 11 V C 0.965 177.117 176.094 0.097 0.000 1.071 11 V CA -1.217 61.131 62.300 0.081 0.000 0.894 11 V CB 2.198 34.061 31.823 0.067 0.000 1.008 11 V HN 0.601 nan 8.190 nan 0.000 0.425 12 K N 2.532 122.989 120.400 0.095 0.000 1.969 12 K HA -0.083 4.237 4.320 0.000 0.000 0.223 12 K C 1.274 177.965 176.600 0.151 0.000 1.048 12 K CA 1.409 57.763 56.287 0.112 0.000 0.983 12 K CB -0.198 32.364 32.500 0.104 0.000 0.738 12 K HN 0.687 nan 8.250 nan 0.000 0.446 13 R N -0.359 120.234 120.500 0.156 0.000 2.376 13 R HA -0.168 4.172 4.340 0.000 0.000 0.082 13 R C -0.457 176.010 176.300 0.279 0.000 0.917 13 R CA 1.791 58.012 56.100 0.202 0.000 1.718 13 R CB -2.063 28.402 30.300 0.274 0.000 0.497 13 R HN 0.591 nan 8.270 nan 0.000 0.695 14 D N -2.296 118.286 120.400 0.303 0.000 10.753 14 D HA -0.171 4.469 4.640 0.000 0.000 0.356 14 D C -0.742 175.738 176.300 0.299 0.000 3.118 14 D CA 1.569 55.746 54.000 0.294 0.000 2.600 14 D CB -0.843 40.115 40.800 0.262 0.000 1.206 14 D HN 0.330 nan 8.370 nan 0.000 0.947 15 W N 0.032 121.311 121.300 -0.035 0.000 2.785 15 W HA 0.640 5.300 4.660 0.000 0.000 0.333 15 W C -0.408 175.969 176.519 -0.236 0.000 1.062 15 W CA -0.375 56.993 57.345 0.038 0.000 1.233 15 W CB 1.143 30.612 29.460 0.014 0.000 1.413 15 W HN 0.265 nan 8.180 nan 0.000 0.489 16 Y N 0.823 121.260 120.300 0.229 0.000 2.638 16 Y HA 0.790 5.340 4.550 0.000 0.000 0.339 16 Y C -0.524 175.424 175.900 0.080 0.000 1.084 16 Y CA -1.692 56.481 58.100 0.122 0.000 1.068 16 Y CB 1.647 40.132 38.460 0.041 0.000 1.294 16 Y HN -0.022 nan 8.280 nan 0.000 0.480 17 V N 1.813 121.835 119.914 0.180 0.000 2.668 17 V HA 0.564 4.684 4.120 0.000 0.000 0.304 17 V C -1.338 174.771 176.094 0.026 0.000 1.071 17 V CA -0.743 61.577 62.300 0.032 0.000 0.894 17 V CB 1.937 33.694 31.823 -0.110 0.000 1.008 17 V HN 0.569 nan 8.190 nan 0.000 0.425 18 V N 3.196 123.113 119.914 0.005 0.000 2.823 18 V HA 0.681 4.801 4.120 0.000 0.000 0.312 18 V C -1.333 174.758 176.094 -0.005 0.000 1.072 18 V CA -0.389 61.913 62.300 0.004 0.000 0.937 18 V CB 2.351 34.174 31.823 0.000 0.000 1.013 18 V HN 0.970 nan 8.190 nan 0.000 0.430 19 D N 5.032 125.432 120.400 0.001 0.000 2.412 19 D HA 0.492 5.132 4.640 0.000 0.000 0.224 19 D C 0.096 176.404 176.300 0.014 0.000 1.093 19 D CA -0.153 53.850 54.000 0.006 0.000 0.850 19 D CB 1.510 42.314 40.800 0.006 0.000 1.046 19 D HN 0.775 nan 8.370 nan 0.000 0.507 20 A N 3.838 126.670 122.820 0.020 0.000 3.056 20 A HA 0.352 4.672 4.320 0.000 0.000 0.274 20 A C 1.032 178.636 177.584 0.034 0.000 1.661 20 A CA -0.260 51.793 52.037 0.027 0.000 1.363 20 A CB -0.214 18.806 19.000 0.034 0.000 1.139 20 A HN 0.578 nan 8.150 nan 0.000 0.598 21 T N 0.802 115.373 114.554 0.028 0.000 3.538 21 T HA 0.151 4.501 4.350 0.000 0.000 0.204 21 T C 2.022 176.741 174.700 0.032 0.000 0.870 21 T CA 0.874 62.992 62.100 0.030 0.000 1.727 21 T CB -0.552 68.330 68.868 0.023 0.000 1.685 21 T HN 0.554 nan 8.240 nan 0.000 0.454 22 G N 2.486 111.300 108.800 0.024 0.000 2.708 22 G HA2 -0.043 3.917 3.960 0.000 0.000 0.210 22 G HA3 -0.043 3.917 3.960 0.000 0.000 0.210 22 G C 0.368 175.281 174.900 0.021 0.000 1.141 22 G CA 0.146 45.258 45.100 0.021 0.000 0.788 22 G HN 0.202 nan 8.290 nan 0.000 0.531 23 K N 1.207 121.622 120.400 0.025 0.000 2.451 23 K HA 0.042 4.362 4.320 0.000 0.000 0.280 23 K C 1.704 178.324 176.600 0.033 0.000 1.020 23 K CA 0.423 56.725 56.287 0.025 0.000 1.008 23 K CB 0.766 33.282 32.500 0.027 0.000 0.917 23 K HN 0.231 nan 8.250 nan 0.000 0.478 24 T N 0.596 115.165 114.554 0.025 0.000 3.051 24 T HA -0.068 4.282 4.350 0.000 0.000 0.269 24 T C 0.928 175.655 174.700 0.045 0.000 1.127 24 T CA -0.219 61.895 62.100 0.023 0.000 1.107 24 T CB -0.313 68.561 68.868 0.009 0.000 0.898 24 T HN 0.567 nan 8.240 nan 0.000 0.517 25 L N -0.602 120.655 121.223 0.058 0.000 0.586 25 L HA -0.127 4.213 4.340 0.000 0.000 0.356 25 L C 0.840 177.752 176.870 0.070 0.000 1.005 25 L CA 1.487 56.377 54.840 0.084 0.000 1.223 25 L CB -1.490 40.657 42.059 0.146 0.000 0.023 25 L HN 1.034 nan 8.230 nan 0.000 0.092 26 G N 3.937 112.779 108.800 0.071 0.000 3.548 26 G HA2 -0.455 3.505 3.960 0.000 0.000 0.224 26 G HA3 -0.455 3.505 3.960 0.000 0.000 0.224 26 G C 1.033 175.953 174.900 0.034 0.000 1.351 26 G CA 1.207 46.341 45.100 0.057 0.000 0.905 26 G HN 1.161 nan 8.290 nan 0.000 0.561 27 R N 0.925 121.441 120.500 0.027 0.000 2.328 27 R HA 0.308 4.648 4.340 0.000 0.000 0.207 27 R C 2.535 178.841 176.300 0.010 0.000 1.056 27 R CA 1.530 57.639 56.100 0.014 0.000 1.016 27 R CB -0.185 30.122 30.300 0.010 0.000 0.872 27 R HN 0.660 nan 8.270 nan 0.000 0.471 28 L N -1.697 119.536 121.223 0.017 0.000 2.362 28 L HA 0.326 4.666 4.340 0.000 0.000 0.204 28 L C 2.065 178.938 176.870 0.005 0.000 1.060 28 L CA 0.998 55.843 54.840 0.008 0.000 0.827 28 L CB -0.186 41.883 42.059 0.018 0.000 1.027 28 L HN 0.023 nan 8.230 nan 0.000 0.474 29 A N -0.505 122.328 122.820 0.022 0.000 1.930 29 A HA -0.198 4.122 4.320 0.000 0.000 0.217 29 A C 2.297 179.888 177.584 0.012 0.000 1.175 29 A CA 2.015 54.068 52.037 0.025 0.000 0.627 29 A CB -1.219 17.811 19.000 0.049 0.000 0.815 29 A HN 0.490 nan 8.150 nan 0.000 0.443 30 T N -1.383 113.177 114.554 0.011 0.000 3.077 30 T HA -0.095 4.255 4.350 0.000 0.000 0.269 30 T C 1.603 176.296 174.700 -0.011 0.000 1.146 30 T CA 1.747 63.850 62.100 0.004 0.000 1.091 30 T CB -0.219 68.652 68.868 0.006 0.000 0.892 30 T HN 0.561 nan 8.240 nan 0.000 0.533 31 E N -0.320 119.867 120.200 -0.023 0.000 2.290 31 E HA 0.249 4.599 4.350 0.000 0.000 0.197 31 E C 1.893 178.445 176.600 -0.080 0.000 0.948 31 E CA 0.304 56.674 56.400 -0.051 0.000 0.895 31 E CB -0.255 29.414 29.700 -0.052 0.000 0.865 31 E HN 0.490 nan 8.360 nan 0.000 0.486 32 L N 0.121 121.310 121.223 -0.057 0.000 2.007 32 L HA 0.054 4.394 4.340 0.000 0.000 0.205 32 L C 2.493 179.330 176.870 -0.056 0.000 1.073 32 L CA 1.159 55.957 54.840 -0.069 0.000 0.744 32 L CB -0.703 41.336 42.059 -0.033 0.000 0.898 32 L HN 0.164 nan 8.230 nan 0.000 0.435 33 A N -0.258 122.553 122.820 -0.015 0.000 1.986 33 A HA -0.257 4.063 4.320 0.000 0.000 0.220 33 A C 2.453 180.033 177.584 -0.007 0.000 1.171 33 A CA 1.661 53.700 52.037 0.003 0.000 0.640 33 A CB -0.635 18.376 19.000 0.018 0.000 0.811 33 A HN 0.289 nan 8.150 nan 0.000 0.451 34 R N -0.722 119.766 120.500 -0.019 0.000 2.075 34 R HA -0.051 4.289 4.340 0.000 0.000 0.232 34 R C 2.382 178.696 176.300 0.024 0.000 1.126 34 R CA 1.623 57.722 56.100 -0.001 0.000 0.963 34 R CB -0.217 30.073 30.300 -0.017 0.000 0.858 34 R HN 0.563 nan 8.270 nan 0.000 0.435 35 R N -0.136 120.308 120.500 -0.095 0.000 2.062 35 R HA 0.031 4.371 4.340 0.000 0.000 0.226 35 R C 2.264 178.545 176.300 -0.031 0.000 1.125 35 R CA 0.557 56.538 56.100 -0.198 0.000 0.966 35 R CB -0.200 29.814 30.300 -0.476 0.000 0.861 35 R HN 0.099 nan 8.270 nan 0.000 0.433 36 L N 0.887 122.066 121.223 -0.073 0.000 2.081 36 L HA -0.218 4.122 4.340 0.000 0.000 0.212 36 L C 2.259 179.099 176.870 -0.050 0.000 1.080 36 L CA 1.784 56.575 54.840 -0.082 0.000 0.754 36 L CB -0.801 41.223 42.059 -0.058 0.000 0.893 36 L HN 0.247 nan 8.230 nan 0.000 0.433 37 R N -0.852 119.644 120.500 -0.006 0.000 2.246 37 R HA 0.033 4.373 4.340 0.000 0.000 0.199 37 R C 1.389 177.689 176.300 0.001 0.000 0.984 37 R CA 0.836 56.932 56.100 -0.006 0.000 1.015 37 R CB 0.202 30.503 30.300 0.002 0.000 0.930 37 R HN 0.421 nan 8.270 nan 0.000 0.475 38 G N 1.346 110.188 108.800 0.070 0.000 2.175 38 G HA2 -0.352 3.608 3.960 0.000 0.000 0.244 38 G HA3 -0.352 3.608 3.960 0.000 0.000 0.244 38 G C 0.723 175.581 174.900 -0.069 0.000 0.982 38 G CA 0.564 45.661 45.100 -0.004 0.000 0.641 38 G HN 0.350 nan 8.290 nan 0.000 0.527 39 K N 1.131 121.569 120.400 0.063 0.000 2.097 39 K HA -0.260 4.060 4.320 0.000 0.000 0.214 39 K C 2.088 178.704 176.600 0.027 0.000 1.052 39 K CA 3.007 59.318 56.287 0.041 0.000 0.932 39 K CB -0.720 31.817 32.500 0.062 0.000 0.716 39 K HN 0.921 nan 8.250 nan 0.000 0.455 40 H N -1.196 117.856 119.070 -0.029 0.000 2.352 40 H HA -0.012 4.544 4.556 0.000 0.000 0.299 40 H C 0.839 176.161 175.328 -0.010 0.000 1.097 40 H CA 1.011 57.042 56.048 -0.028 0.000 1.311 40 H CB -0.153 29.575 29.762 -0.058 0.000 1.377 40 H HN 0.096 nan 8.280 nan 0.000 0.504 41 K N 0.578 120.615 120.400 -0.605 0.000 2.916 41 K HA 0.326 4.646 4.320 0.000 0.000 0.320 41 K C 0.980 177.505 176.600 -0.126 0.000 1.032 41 K CA 0.042 56.123 56.287 -0.344 0.000 1.074 41 K CB 0.011 32.278 32.500 -0.390 0.000 1.192 41 K HN 0.301 nan 8.250 nan 0.000 0.468 42 A N 1.628 124.412 122.820 -0.062 0.000 2.648 42 A HA -0.026 4.294 4.320 0.000 0.000 0.269 42 A C 1.269 178.896 177.584 0.072 0.000 1.392 42 A CA 0.003 52.050 52.037 0.016 0.000 1.019 42 A CB -0.648 18.368 19.000 0.026 0.000 1.009 42 A HN 0.701 nan 8.150 nan 0.000 0.565 43 E N -0.027 120.176 120.200 0.005 0.000 2.355 43 E HA -0.279 4.071 4.350 0.000 0.000 0.209 43 E C 0.209 176.850 176.600 0.068 0.000 1.050 43 E CA 0.754 57.156 56.400 0.003 0.000 0.843 43 E CB -0.367 29.315 29.700 -0.030 0.000 0.742 43 E HN 0.763 nan 8.360 nan 0.000 0.489 44 Y N 0.951 121.246 120.300 -0.009 0.000 2.805 44 Y HA -0.151 4.399 4.550 0.000 0.000 0.390 44 Y C -0.008 175.855 175.900 -0.062 0.000 1.359 44 Y CA 1.588 59.688 58.100 -0.000 0.000 1.748 44 Y CB -0.072 38.429 38.460 0.068 0.000 1.211 44 Y HN -0.044 nan 8.280 nan 0.000 0.500 45 T N 5.959 120.313 114.554 -0.333 0.000 4.924 45 T HA 0.011 4.361 4.350 0.000 0.000 0.145 45 T C -1.940 172.530 174.700 -0.384 0.000 0.507 45 T CA -0.119 61.697 62.100 -0.473 0.000 0.632 45 T CB -0.903 67.753 68.868 -0.353 0.000 0.916 45 T HN 0.473 nan 8.240 nan 0.000 0.353 46 P HA -0.124 nan 4.420 nan 0.000 0.218 46 P C 0.818 178.059 177.300 -0.099 0.000 1.146 46 P CA 1.578 64.593 63.100 -0.142 0.000 0.820 46 P CB -0.224 31.419 31.700 -0.095 0.000 0.778 47 H N -2.944 116.061 119.070 -0.109 0.000 2.538 47 H HA 0.408 4.964 4.556 0.000 0.000 0.286 47 H C -0.439 174.845 175.328 -0.073 0.000 1.035 47 H CA -0.446 55.551 56.048 -0.084 0.000 1.169 47 H CB -0.581 29.127 29.762 -0.091 0.000 1.417 47 H HN -0.155 nan 8.280 nan 0.000 0.567 48 V N 1.359 121.122 119.914 -0.250 0.000 2.612 48 V HA 0.091 4.211 4.120 0.000 0.000 0.301 48 V C -0.791 175.235 176.094 -0.114 0.000 1.059 48 V CA -1.135 61.062 62.300 -0.171 0.000 0.886 48 V CB 1.839 33.494 31.823 -0.280 0.000 1.007 48 V HN 0.483 nan 8.190 nan 0.000 0.426 49 D N 4.113 124.476 120.400 -0.062 0.000 2.458 49 D HA 0.407 5.047 4.640 0.000 0.000 0.243 49 D C 0.244 176.507 176.300 -0.061 0.000 1.146 49 D CA 0.686 54.651 54.000 -0.058 0.000 0.877 49 D CB 1.134 41.904 40.800 -0.049 0.000 1.176 49 D HN 0.774 nan 8.370 nan 0.000 0.461 50 T N 0.206 114.721 114.554 -0.065 0.000 2.804 50 T HA 0.718 5.068 4.350 0.000 0.000 0.290 50 T C 0.573 175.243 174.700 -0.050 0.000 1.099 50 T CA -0.426 61.642 62.100 -0.052 0.000 1.011 50 T CB 0.819 69.654 68.868 -0.056 0.000 1.291 50 T HN 0.932 nan 8.240 nan 0.000 0.523 51 G N 1.074 109.859 108.800 -0.024 0.000 3.085 51 G HA2 0.017 3.977 3.960 0.000 0.000 0.455 51 G HA3 0.017 3.977 3.960 0.000 0.000 0.455 51 G C -0.620 174.314 174.900 0.057 0.000 1.592 51 G CA 0.057 45.178 45.100 0.034 0.000 1.083 51 G HN 1.326 nan 8.290 nan 0.000 0.574 52 D N -1.482 119.018 120.400 0.167 0.000 2.215 52 D HA -0.198 4.442 4.640 0.000 0.000 0.056 52 D C 0.419 176.659 176.300 -0.101 0.000 0.859 52 D CA 1.572 55.650 54.000 0.130 0.000 0.225 52 D CB 0.008 40.770 40.800 -0.064 0.000 0.733 52 D HN 0.604 nan 8.370 nan 0.000 0.227 53 Y N 0.469 120.627 120.300 -0.237 0.000 2.681 53 Y HA 0.216 4.766 4.550 0.000 0.000 0.267 53 Y C 0.740 176.345 175.900 -0.492 0.000 1.166 53 Y CA -0.913 56.807 58.100 -0.634 0.000 1.209 53 Y CB 0.124 37.615 38.460 -1.616 0.000 1.161 53 Y HN 0.464 nan 8.280 nan 0.000 0.534 54 I N 2.545 123.079 120.570 -0.060 0.000 3.229 54 I HA -0.157 4.013 4.170 0.000 0.000 0.341 54 I C -0.114 175.990 176.117 -0.022 0.000 1.181 54 I CA 0.759 62.065 61.300 0.010 0.000 1.491 54 I CB 0.055 38.007 38.000 -0.080 0.000 1.281 54 I HN 0.263 nan 8.210 nan 0.000 0.524 55 I N 6.580 127.179 120.570 0.049 0.000 2.512 55 I HA 0.584 4.754 4.170 0.000 0.000 0.287 55 I C -0.621 175.512 176.117 0.027 0.000 1.069 55 I CA -0.998 60.332 61.300 0.051 0.000 1.056 55 I CB 1.554 39.641 38.000 0.145 0.000 1.229 55 I HN 0.391 nan 8.210 nan 0.000 0.429 56 V N 5.563 125.494 119.914 0.028 0.000 3.319 56 V HA 0.172 4.292 4.120 0.000 0.000 0.303 56 V C 0.635 176.761 176.094 0.054 0.000 1.094 56 V CA -0.139 62.177 62.300 0.026 0.000 1.106 56 V CB 1.566 33.404 31.823 0.025 0.000 1.099 56 V HN 0.797 nan 8.190 nan 0.000 0.476 57 L N 1.250 122.493 121.223 0.034 0.000 3.076 57 L HA 0.316 4.656 4.340 0.000 0.000 0.173 57 L C 1.696 178.613 176.870 0.078 0.000 1.343 57 L CA 1.141 56.004 54.840 0.038 0.000 0.894 57 L CB -0.604 41.442 42.059 -0.021 0.000 1.372 57 L HN 0.684 nan 8.230 nan 0.000 0.565 58 N N 0.077 118.806 118.700 0.048 0.000 2.085 58 N HA 0.078 4.818 4.740 0.000 0.000 0.191 58 N C 1.359 176.897 175.510 0.047 0.000 1.058 58 N CA 1.974 55.054 53.050 0.049 0.000 0.849 58 N CB -0.366 38.142 38.487 0.035 0.000 1.038 58 N HN 0.502 nan 8.380 nan 0.000 0.434 59 A N 0.491 123.335 122.820 0.040 0.000 2.617 59 A HA -0.337 3.983 4.320 0.000 0.000 0.236 59 A C 1.378 178.979 177.584 0.029 0.000 0.551 59 A CA 2.085 54.143 52.037 0.035 0.000 1.144 59 A CB -2.642 16.371 19.000 0.022 0.000 1.384 59 A HN 0.648 nan 8.150 nan 0.000 0.694 60 D N 0.315 120.727 120.400 0.020 0.000 2.357 60 D HA -0.122 4.518 4.640 0.000 0.000 0.216 60 D C 0.792 177.113 176.300 0.034 0.000 0.973 60 D CA 1.619 55.625 54.000 0.011 0.000 0.912 60 D CB -0.338 40.468 40.800 0.010 0.000 0.900 60 D HN 0.767 nan 8.370 nan 0.000 0.501 61 K N 0.647 121.075 120.400 0.046 0.000 3.237 61 K HA 0.298 4.618 4.320 0.000 0.000 0.197 61 K C -0.699 175.941 176.600 0.066 0.000 1.133 61 K CA -0.436 55.884 56.287 0.054 0.000 0.944 61 K CB 2.099 34.623 32.500 0.040 0.000 0.952 61 K HN -0.075 nan 8.250 nan 0.000 0.515 62 V N 0.981 120.952 119.914 0.096 0.000 2.644 62 V HA 0.603 4.723 4.120 0.000 0.000 0.295 62 V C -0.063 176.102 176.094 0.119 0.000 1.053 62 V CA -0.443 61.922 62.300 0.108 0.000 0.987 62 V CB 1.298 33.203 31.823 0.137 0.000 1.006 62 V HN 0.547 nan 8.190 nan 0.000 0.472 63 A N 4.492 127.357 122.820 0.075 0.000 2.287 63 A HA 0.602 4.922 4.320 0.000 0.000 0.273 63 A C 0.573 178.164 177.584 0.012 0.000 1.091 63 A CA 0.478 52.536 52.037 0.035 0.000 0.817 63 A CB 1.507 20.517 19.000 0.017 0.000 1.069 63 A HN 1.321 nan 8.150 nan 0.000 0.492 64 V N -0.494 119.378 119.914 -0.069 0.000 3.161 64 V HA 0.299 4.419 4.120 0.000 0.000 0.228 64 V C 0.698 176.720 176.094 -0.120 0.000 1.415 64 V CA 1.732 63.938 62.300 -0.158 0.000 1.285 64 V CB -0.442 31.115 31.823 -0.443 0.000 1.100 64 V HN 1.637 nan 8.190 nan 0.000 0.478 65 T N -1.132 113.361 114.554 -0.101 0.000 0.541 65 T HA 0.161 4.511 4.350 0.000 0.000 0.774 65 T C 0.669 175.318 174.700 -0.085 0.000 0.992 65 T CA 0.875 62.932 62.100 -0.072 0.000 4.077 65 T CB -1.354 67.485 68.868 -0.048 0.000 2.303 65 T HN 2.328 nan 8.240 nan 0.000 0.398 66 G N 2.076 110.840 108.800 -0.060 0.000 2.622 66 G HA2 -0.357 3.603 3.960 0.000 0.000 0.307 66 G HA3 -0.357 3.603 3.960 0.000 0.000 0.307 66 G C 0.473 175.334 174.900 -0.065 0.000 1.226 66 G CA 1.253 46.319 45.100 -0.056 0.000 0.997 66 G HN 1.402 nan 8.290 nan 0.000 0.551 67 N N 0.828 119.486 118.700 -0.071 0.000 2.082 67 N HA 0.022 4.762 4.740 0.000 0.000 0.228 67 N C 1.659 177.114 175.510 -0.091 0.000 1.341 67 N CA 0.915 53.924 53.050 -0.068 0.000 0.873 67 N CB 0.235 38.697 38.487 -0.042 0.000 1.137 67 N HN 0.746 nan 8.380 nan 0.000 0.505 68 K N 0.292 120.619 120.400 -0.121 0.000 2.633 68 K HA -0.065 4.255 4.320 0.000 0.000 0.193 68 K C 1.582 178.024 176.600 -0.262 0.000 1.033 68 K CA 0.465 56.665 56.287 -0.146 0.000 0.980 68 K CB 0.148 32.561 32.500 -0.144 0.000 0.800 68 K HN 0.002 nan 8.250 nan 0.000 0.493 69 R N 1.631 121.963 120.500 -0.279 0.000 2.127 69 R HA -0.045 4.295 4.340 0.000 0.000 0.217 69 R C 1.517 177.787 176.300 -0.051 0.000 1.074 69 R CA 1.546 57.435 56.100 -0.353 0.000 0.991 69 R CB 0.133 30.288 30.300 -0.242 0.000 0.895 69 R HN 0.382 nan 8.270 nan 0.000 0.450 70 T N -2.331 112.209 114.554 -0.022 0.000 3.054 70 T HA 0.136 4.486 4.350 0.000 0.000 0.255 70 T C -0.591 174.132 174.700 0.039 0.000 1.035 70 T CA -0.116 62.004 62.100 0.033 0.000 0.941 70 T CB 0.347 69.224 68.868 0.014 0.000 1.026 70 T HN 0.348 nan 8.240 nan 0.000 0.533 71 D N -0.912 119.505 120.400 0.028 0.000 3.602 71 D HA 0.258 4.898 4.640 0.000 0.000 0.275 71 D C 0.294 176.605 176.300 0.017 0.000 1.348 71 D CA -0.646 53.370 54.000 0.026 0.000 0.768 71 D CB 0.252 41.057 40.800 0.008 0.000 1.373 71 D HN -0.073 nan 8.370 nan 0.000 0.683 72 K N 0.164 120.604 120.400 0.068 0.000 3.237 72 K HA 0.427 4.747 4.320 0.000 0.000 0.182 72 K C 1.064 177.623 176.600 -0.068 0.000 1.145 72 K CA 1.076 57.378 56.287 0.025 0.000 1.470 72 K CB 0.127 32.760 32.500 0.222 0.000 2.031 72 K HN 0.168 nan 8.250 nan 0.000 0.521 73 V N -4.498 115.282 119.914 -0.222 0.000 5.538 73 V HA 0.232 4.352 4.120 0.000 0.000 0.108 73 V C -0.596 175.268 176.094 -0.384 0.000 1.027 73 V CA -0.424 61.685 62.300 -0.318 0.000 1.178 73 V CB -0.420 31.285 31.823 -0.196 0.000 1.799 73 V HN 0.613 nan 8.190 nan 0.000 0.592 74 Y N 0.660 120.890 120.300 -0.117 0.000 2.852 74 Y HA -0.126 4.424 4.550 0.000 0.000 0.103 74 Y C -0.520 175.279 175.900 -0.169 0.000 1.903 74 Y CA 0.421 58.465 58.100 -0.094 0.000 1.090 74 Y CB -2.006 36.398 38.460 -0.093 0.000 1.730 74 Y HN 0.540 nan 8.280 nan 0.000 0.315 75 Y N 2.035 122.432 120.300 0.162 0.000 2.567 75 Y HA 0.765 5.315 4.550 0.000 0.000 0.333 75 Y C 0.479 176.529 175.900 0.250 0.000 1.106 75 Y CA -0.703 57.494 58.100 0.163 0.000 1.157 75 Y CB 1.736 40.243 38.460 0.078 0.000 1.277 75 Y HN 0.487 nan 8.280 nan 0.000 0.490 76 H N 0.169 119.401 119.070 0.270 0.000 3.041 76 H HA 0.153 4.709 4.556 0.000 0.000 0.293 76 H C -2.349 173.109 175.328 0.217 0.000 1.166 76 H CA -0.693 55.469 56.048 0.191 0.000 1.529 76 H CB 0.287 30.131 29.762 0.136 0.000 2.050 76 H HN 0.982 nan 8.280 nan 0.000 0.505 77 H N 3.526 122.463 119.070 -0.223 0.000 2.481 77 H HA 0.198 4.754 4.556 0.000 0.000 0.333 77 H C 0.976 176.180 175.328 -0.208 0.000 1.066 77 H CA 0.081 55.978 56.048 -0.252 0.000 1.209 77 H CB 1.750 31.460 29.762 -0.086 0.000 1.445 77 H HN 0.830 nan 8.280 nan 0.000 0.488 78 T N 1.210 115.756 114.554 -0.013 0.000 2.962 78 T HA 0.039 4.389 4.350 0.000 0.000 0.270 78 T C 1.483 176.115 174.700 -0.113 0.000 1.088 78 T CA 1.285 63.375 62.100 -0.017 0.000 1.127 78 T CB -0.031 68.872 68.868 0.057 0.000 0.883 78 T HN 0.916 nan 8.240 nan 0.000 0.493 79 G N 0.364 108.785 108.800 -0.632 0.000 2.376 79 G HA2 -0.188 3.772 3.960 0.000 0.000 0.208 79 G HA3 -0.188 3.772 3.960 0.000 0.000 0.208 79 G C -0.050 174.609 174.900 -0.401 0.000 1.032 79 G CA -0.044 44.658 45.100 -0.664 0.000 0.641 79 G HN 0.739 nan 8.290 nan 0.000 0.503 80 H N 0.723 119.693 119.070 -0.167 0.000 2.790 80 H HA 0.557 5.113 4.556 0.000 0.000 0.358 80 H C 1.771 177.189 175.328 0.149 0.000 1.103 80 H CA 0.491 56.541 56.048 0.004 0.000 1.426 80 H CB 0.779 30.555 29.762 0.023 0.000 1.424 80 H HN 0.496 nan 8.280 nan 0.000 0.599 81 I N 1.110 121.791 120.570 0.184 0.000 4.673 81 I HA -0.486 3.684 4.170 0.000 0.000 0.072 81 I C 1.654 177.875 176.117 0.174 0.000 0.641 81 I CA 2.661 64.047 61.300 0.144 0.000 0.572 81 I CB -0.754 37.312 38.000 0.110 0.000 0.529 81 I HN 0.771 nan 8.210 nan 0.000 0.179 82 G N -2.160 106.724 108.800 0.141 0.000 2.789 82 G HA2 0.398 4.358 3.960 0.000 0.000 0.207 82 G HA3 0.398 4.358 3.960 0.000 0.000 0.207 82 G C 1.203 176.003 174.900 -0.167 0.000 1.153 82 G CA 0.829 45.923 45.100 -0.011 0.000 0.847 82 G HN 1.245 nan 8.290 nan 0.000 0.615 83 G N 1.227 110.049 108.800 0.037 0.000 2.805 83 G HA2 -0.386 3.574 3.960 0.000 0.000 0.360 83 G HA3 -0.386 3.574 3.960 0.000 0.000 0.360 83 G C 1.082 175.880 174.900 -0.171 0.000 1.164 83 G CA 1.523 46.652 45.100 0.048 0.000 0.954 83 G HN 1.500 nan 8.290 nan 0.000 0.597 84 I N 0.701 121.003 120.570 -0.447 0.000 6.111 84 I HA -0.214 3.956 4.170 0.000 0.000 0.126 84 I C 0.971 177.060 176.117 -0.047 0.000 1.680 84 I CA 1.285 62.400 61.300 -0.309 0.000 2.435 84 I CB -1.186 36.604 38.000 -0.349 0.000 3.160 84 I HN 0.563 nan 8.210 nan 0.000 0.275 85 K N 2.401 122.773 120.400 -0.047 0.000 2.524 85 K HA 0.049 4.369 4.320 0.000 0.000 0.279 85 K C 0.437 177.152 176.600 0.191 0.000 0.993 85 K CA 0.179 56.509 56.287 0.073 0.000 1.030 85 K CB 0.432 33.002 32.500 0.117 0.000 0.891 85 K HN 0.606 nan 8.250 nan 0.000 0.488 86 Q N 1.064 120.941 119.800 0.127 0.000 2.347 86 Q HA 0.583 4.923 4.340 0.000 0.000 0.271 86 Q C -1.896 174.088 176.000 -0.026 0.000 1.064 86 Q CA -0.787 55.011 55.803 -0.008 0.000 0.800 86 Q CB 2.281 30.939 28.738 -0.134 0.000 1.304 86 Q HN 0.645 nan 8.270 nan 0.000 0.438 87 A N 2.196 124.989 122.820 -0.045 0.000 2.413 87 A HA 0.678 4.998 4.320 0.000 0.000 0.307 87 A C -0.723 176.871 177.584 0.017 0.000 1.087 87 A CA -0.552 51.478 52.037 -0.010 0.000 0.750 87 A CB 2.162 21.155 19.000 -0.013 0.000 1.296 87 A HN 0.715 nan 8.150 nan 0.000 0.423 88 T N 0.014 114.591 114.554 0.037 0.000 2.928 88 T HA 0.407 4.757 4.350 0.000 0.000 0.284 88 T C 0.986 175.792 174.700 0.178 0.000 1.008 88 T CA -0.263 61.903 62.100 0.111 0.000 1.057 88 T CB 0.129 69.046 68.868 0.081 0.000 1.018 88 T HN 0.595 nan 8.240 nan 0.000 0.493 89 F N 2.598 122.645 119.950 0.161 0.000 2.063 89 F HA -0.124 4.403 4.527 0.000 0.000 0.298 89 F C 2.352 178.169 175.800 0.027 0.000 1.109 89 F CA 2.536 60.622 58.000 0.144 0.000 1.212 89 F CB -0.303 38.813 39.000 0.193 0.000 0.973 89 F HN 0.874 nan 8.300 nan 0.000 0.480 90 E N -0.312 120.112 120.200 0.372 0.000 2.147 90 E HA -0.288 4.062 4.350 0.000 0.000 0.199 90 E C 2.069 178.708 176.600 0.065 0.000 1.005 90 E CA 1.994 58.527 56.400 0.222 0.000 0.810 90 E CB -0.156 29.632 29.700 0.145 0.000 0.736 90 E HN 0.623 nan 8.360 nan 0.000 0.460 91 E N -0.819 119.392 120.200 0.019 0.000 2.170 91 E HA -0.093 4.257 4.350 0.000 0.000 0.191 91 E C 2.004 178.531 176.600 -0.122 0.000 0.981 91 E CA 0.322 56.700 56.400 -0.037 0.000 0.830 91 E CB 0.053 29.740 29.700 -0.023 0.000 0.775 91 E HN 0.246 nan 8.360 nan 0.000 0.470 92 M N 0.390 119.858 119.600 -0.220 0.000 2.144 92 M HA -0.169 4.311 4.480 0.000 0.000 0.260 92 M C 2.074 178.164 176.300 -0.350 0.000 1.067 92 M CA 1.234 56.303 55.300 -0.385 0.000 1.095 92 M CB -0.466 31.698 32.600 -0.727 0.000 1.365 92 M HN 0.145 nan 8.290 nan 0.000 0.406 93 I N 0.028 120.411 120.570 -0.311 0.000 2.406 93 I HA -0.099 4.071 4.170 0.000 0.000 0.249 93 I C 2.506 178.556 176.117 -0.112 0.000 1.122 93 I CA 1.006 62.184 61.300 -0.204 0.000 1.431 93 I CB -0.929 37.003 38.000 -0.113 0.000 1.087 93 I HN 0.175 nan 8.210 nan 0.000 0.424 94 A N 0.940 123.709 122.820 -0.085 0.000 1.873 94 A HA -0.175 4.145 4.320 0.000 0.000 0.218 94 A C 1.078 178.625 177.584 -0.062 0.000 1.193 94 A CA 1.650 53.656 52.037 -0.052 0.000 0.629 94 A CB -0.571 18.406 19.000 -0.038 0.000 0.826 94 A HN 0.454 nan 8.150 nan 0.000 0.447 95 R N -2.202 118.247 120.500 -0.085 0.000 2.480 95 R HA 0.669 5.009 4.340 0.000 0.000 0.306 95 R C -0.442 175.790 176.300 -0.115 0.000 0.958 95 R CA -0.788 55.262 56.100 -0.082 0.000 0.861 95 R CB 0.690 30.949 30.300 -0.068 0.000 1.171 95 R HN 0.273 nan 8.270 nan 0.000 0.445 96 R N 1.455 121.895 120.500 -0.099 0.000 3.084 96 R HA -0.120 4.220 4.340 0.000 0.000 0.258 96 R C -1.944 174.263 176.300 -0.155 0.000 0.914 96 R CA 0.267 56.299 56.100 -0.113 0.000 0.646 96 R CB -1.154 29.078 30.300 -0.114 0.000 1.330 96 R HN 0.573 nan 8.270 nan 0.000 0.465 97 P HA -0.120 nan 4.420 nan 0.000 0.217 97 P C 0.767 177.978 177.300 -0.148 0.000 1.151 97 P CA 0.944 63.939 63.100 -0.174 0.000 0.828 97 P CB 0.193 31.824 31.700 -0.114 0.000 0.788 98 E N -0.382 119.758 120.200 -0.100 0.000 2.279 98 E HA -0.241 4.109 4.350 0.000 0.000 0.205 98 E C 1.957 178.515 176.600 -0.070 0.000 1.028 98 E CA 1.147 57.500 56.400 -0.077 0.000 0.830 98 E CB -0.391 29.256 29.700 -0.088 0.000 0.736 98 E HN 0.272 nan 8.360 nan 0.000 0.478 99 R N -0.191 120.243 120.500 -0.109 0.000 2.127 99 R HA 0.033 4.373 4.340 0.000 0.000 0.217 99 R C 1.792 178.010 176.300 -0.135 0.000 1.074 99 R CA 0.720 56.760 56.100 -0.101 0.000 0.991 99 R CB 0.112 30.326 30.300 -0.143 0.000 0.895 99 R HN 0.110 nan 8.270 nan 0.000 0.450 100 V N 1.626 121.397 119.914 -0.239 0.000 3.440 100 V HA -0.112 4.008 4.120 0.000 0.000 0.274 100 V C 1.626 177.695 176.094 -0.043 0.000 1.207 100 V CA 1.131 63.270 62.300 -0.269 0.000 1.183 100 V CB -0.557 30.970 31.823 -0.493 0.000 0.837 100 V HN 0.269 nan 8.190 nan 0.000 0.532 101 I N -1.532 119.033 120.570 -0.008 0.000 4.578 101 I HA 0.105 4.275 4.170 0.000 0.000 0.312 101 I C 2.121 178.297 176.117 0.097 0.000 1.224 101 I CA 0.413 61.744 61.300 0.052 0.000 1.318 101 I CB -0.244 37.777 38.000 0.035 0.000 1.388 101 I HN 0.237 nan 8.210 nan 0.000 0.461 102 E N 1.693 121.960 120.200 0.112 0.000 2.051 102 E HA -0.203 4.147 4.350 0.000 0.000 0.192 102 E C 2.153 178.864 176.600 0.184 0.000 0.991 102 E CA 1.840 58.409 56.400 0.282 0.000 0.799 102 E CB -0.063 29.816 29.700 0.299 0.000 0.748 102 E HN 0.561 nan 8.360 nan 0.000 0.449 103 I N -1.055 119.550 120.570 0.058 0.000 2.439 103 I HA -0.046 4.124 4.170 0.000 0.000 0.251 103 I C 2.225 178.372 176.117 0.049 0.000 1.139 103 I CA 1.211 62.515 61.300 0.006 0.000 1.438 103 I CB -0.370 37.653 38.000 0.039 0.000 1.085 103 I HN -0.084 nan 8.210 nan 0.000 0.427 104 A N 2.164 125.042 122.820 0.097 0.000 1.834 104 A HA -0.168 4.152 4.320 0.000 0.000 0.216 104 A C 2.500 180.130 177.584 0.076 0.000 1.203 104 A CA 3.338 55.437 52.037 0.104 0.000 0.621 104 A CB -1.623 17.448 19.000 0.119 0.000 0.841 104 A HN 0.649 nan 8.150 nan 0.000 0.446 105 V N -1.168 118.805 119.914 0.097 0.000 2.380 105 V HA -0.299 3.821 4.120 0.000 0.000 0.251 105 V C 2.284 178.425 176.094 0.078 0.000 1.063 105 V CA 2.989 65.350 62.300 0.101 0.000 1.055 105 V CB -1.067 30.848 31.823 0.153 0.000 0.657 105 V HN 0.509 nan 8.190 nan 0.000 0.455 106 K N 2.735 123.152 120.400 0.027 0.000 2.001 106 K HA -0.049 4.271 4.320 0.000 0.000 0.214 106 K C 1.942 178.503 176.600 -0.066 0.000 1.050 106 K CA 2.144 58.351 56.287 -0.133 0.000 0.934 106 K CB -1.585 30.728 32.500 -0.313 0.000 0.718 106 K HN 0.567 nan 8.250 nan 0.000 0.443 107 G N -0.170 108.612 108.800 -0.030 0.000 3.028 107 G HA2 -0.054 3.906 3.960 0.000 0.000 0.205 107 G HA3 -0.054 3.906 3.960 0.000 0.000 0.205 107 G C 0.866 175.767 174.900 0.003 0.000 1.182 107 G CA 0.331 45.425 45.100 -0.011 0.000 0.860 107 G HN 0.256 nan 8.290 nan 0.000 0.507 108 M N -0.845 118.759 119.600 0.007 0.000 2.329 108 M HA 0.352 4.832 4.480 0.000 0.000 0.281 108 M C 0.769 177.076 176.300 0.012 0.000 1.088 108 M CA 0.180 55.489 55.300 0.015 0.000 1.108 108 M CB 0.176 32.792 32.600 0.027 0.000 1.657 108 M HN 0.025 nan 8.290 nan 0.000 0.579 109 L N 1.703 122.932 121.223 0.009 0.000 2.479 109 L HA 0.322 4.662 4.340 0.000 0.000 0.249 109 L C -1.730 175.138 176.870 -0.003 0.000 1.178 109 L CA -1.460 53.386 54.840 0.011 0.000 0.811 109 L CB 0.031 42.106 42.059 0.026 0.000 1.187 109 L HN 0.002 nan 8.230 nan 0.000 0.480 110 P HA 0.306 nan 4.420 nan 0.000 0.301 110 P C -0.624 176.670 177.300 -0.010 0.000 1.309 110 P CA -0.627 62.469 63.100 -0.007 0.000 0.782 110 P CB 0.942 32.639 31.700 -0.005 0.000 1.282 111 K N -0.744 119.650 120.400 -0.010 0.000 2.417 111 K HA -0.219 4.101 4.320 0.000 0.000 0.101 111 K C 1.541 178.132 176.600 -0.014 0.000 1.125 111 K CA 2.395 58.676 56.287 -0.010 0.000 0.703 111 K CB -1.984 30.512 32.500 -0.006 0.000 0.429 111 K HN 0.761 nan 8.250 nan 0.000 1.064 112 G N -2.214 106.580 108.800 -0.010 0.000 2.522 112 G HA2 0.117 4.077 3.960 0.000 0.000 0.177 112 G HA3 0.117 4.077 3.960 0.000 0.000 0.177 112 G C -1.704 173.194 174.900 -0.002 0.000 1.298 112 G CA 0.299 45.392 45.100 -0.012 0.000 0.670 112 G HN 0.451 nan 8.290 nan 0.000 0.664 113 P HA -0.078 nan 4.420 nan 0.000 0.216 113 P C 1.901 179.211 177.300 0.016 0.000 1.153 113 P CA 1.009 64.115 63.100 0.010 0.000 0.858 113 P CB 0.234 31.939 31.700 0.007 0.000 0.789 114 L N -1.144 120.086 121.223 0.012 0.000 2.357 114 L HA 0.300 4.640 4.340 0.000 0.000 0.211 114 L C 2.444 179.323 176.870 0.015 0.000 1.075 114 L CA 1.178 56.026 54.840 0.014 0.000 0.830 114 L CB -0.887 41.178 42.059 0.011 0.000 0.996 114 L HN -0.086 nan 8.230 nan 0.000 0.467 115 G N -0.289 108.517 108.800 0.010 0.000 2.498 115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 115 G C 1.603 176.522 174.900 0.031 0.000 1.119 115 G CA 0.625 45.732 45.100 0.011 0.000 0.766 115 G HN 0.248 nan 8.290 nan 0.000 0.552 116 R N 0.184 120.706 120.500 0.037 0.000 2.175 116 R HA 0.381 4.721 4.340 0.000 0.000 0.202 116 R C 2.653 179.032 176.300 0.131 0.000 1.018 116 R CA 1.066 57.213 56.100 0.078 0.000 1.029 116 R CB -0.442 29.882 30.300 0.039 0.000 0.959 116 R HN 0.138 nan 8.270 nan 0.000 0.480 117 A N 0.363 123.225 122.820 0.070 0.000 2.019 117 A HA -0.111 4.209 4.320 0.000 0.000 0.219 117 A C 1.793 179.386 177.584 0.015 0.000 1.164 117 A CA 1.482 53.548 52.037 0.048 0.000 0.644 117 A CB -0.432 18.583 19.000 0.026 0.000 0.805 117 A HN 0.345 nan 8.150 nan 0.000 0.449 118 M N -2.241 117.370 119.600 0.018 0.000 2.495 118 M HA 0.198 4.678 4.480 0.000 0.000 0.237 118 M C 1.637 177.932 176.300 -0.009 0.000 1.131 118 M CA 0.462 55.737 55.300 -0.041 0.000 1.032 118 M CB -0.067 32.514 32.600 -0.031 0.000 1.513 118 M HN 0.516 nan 8.290 nan 0.000 0.488 119 F N 2.200 122.106 119.950 -0.073 0.000 2.446 119 F HA 0.080 4.607 4.527 0.000 0.000 0.292 119 F C 2.164 177.938 175.800 -0.044 0.000 1.096 119 F CA 0.522 58.488 58.000 -0.056 0.000 1.438 119 F CB 0.184 39.165 39.000 -0.032 0.000 1.107 119 F HN 0.003 nan 8.300 nan 0.000 0.546 120 R N 0.851 121.305 120.500 -0.078 0.000 2.389 120 R HA 0.010 4.350 4.340 0.000 0.000 0.210 120 R C 0.660 176.894 176.300 -0.111 0.000 1.157 120 R CA 0.584 56.616 56.100 -0.115 0.000 1.169 120 R CB -0.732 29.601 30.300 0.055 0.000 1.004 120 R HN 0.339 nan 8.270 nan 0.000 0.482 121 K N 0.377 120.630 120.400 -0.245 0.000 2.402 121 K HA 0.206 4.526 4.320 0.000 0.000 0.203 121 K C 0.116 176.586 176.600 -0.217 0.000 1.077 121 K CA -0.218 55.914 56.287 -0.258 0.000 1.051 121 K CB 0.690 32.772 32.500 -0.697 0.000 0.907 121 K HN 0.125 nan 8.250 nan 0.000 0.554 122 L N 2.145 123.168 121.223 -0.333 0.000 2.276 122 L HA 0.260 4.600 4.340 0.000 0.000 0.286 122 L C -1.180 175.547 176.870 -0.238 0.000 1.061 122 L CA -0.501 54.165 54.840 -0.290 0.000 0.807 122 L CB 0.595 42.433 42.059 -0.367 0.000 1.177 122 L HN -0.216 nan 8.230 nan 0.000 0.429 123 K N 3.988 124.336 120.400 -0.087 0.000 2.425 123 K HA 0.269 4.589 4.320 0.000 0.000 0.259 123 K C 0.464 177.073 176.600 0.015 0.000 0.978 123 K CA -0.482 55.770 56.287 -0.057 0.000 0.883 123 K CB 1.748 34.318 32.500 0.117 0.000 1.110 123 K HN 0.462 nan 8.250 nan 0.000 0.436 124 V N 0.730 120.588 119.914 -0.094 0.000 2.284 124 V HA 0.250 4.370 4.120 0.000 0.000 0.236 124 V C 0.225 176.407 176.094 0.145 0.000 1.044 124 V CA 0.358 62.659 62.300 0.001 0.000 1.019 124 V CB -1.078 30.718 31.823 -0.045 0.000 0.657 124 V HN 0.747 nan 8.190 nan 0.000 0.465 125 Y N -1.550 118.731 120.300 -0.032 0.000 2.509 125 Y HA -0.004 4.546 4.550 0.000 0.000 0.287 125 Y C 1.217 177.109 175.900 -0.013 0.000 1.674 125 Y CA -0.037 58.053 58.100 -0.018 0.000 1.427 125 Y CB -1.605 36.850 38.460 -0.009 0.000 2.061 125 Y HN 0.348 nan 8.280 nan 0.000 0.279 126 A N 0.672 123.619 122.820 0.213 0.000 1.843 126 A HA 0.514 4.834 4.320 0.000 0.000 0.213 126 A C 1.031 178.666 177.584 0.085 0.000 1.202 126 A CA 1.659 53.760 52.037 0.105 0.000 0.607 126 A CB -0.491 18.563 19.000 0.090 0.000 0.847 126 A HN 2.050 nan 8.150 nan 0.000 0.445 127 G N -1.038 107.816 108.800 0.089 0.000 2.030 127 G HA2 0.386 4.346 3.960 0.000 0.000 0.309 127 G HA3 0.386 4.346 3.960 0.000 0.000 0.309 127 G C -0.812 174.108 174.900 0.032 0.000 1.668 127 G CA -0.269 44.863 45.100 0.053 0.000 0.926 127 G HN 0.443 nan 8.290 nan 0.000 0.652 128 N N 0.313 119.024 118.700 0.018 0.000 2.714 128 N HA -0.164 4.576 4.740 0.000 0.000 0.253 128 N C -0.297 175.215 175.510 0.003 0.000 1.024 128 N CA 2.142 55.197 53.050 0.008 0.000 0.726 128 N CB -0.756 37.738 38.487 0.012 0.000 0.908 128 N HN 1.214 nan 8.380 nan 0.000 0.542 129 E N -0.771 119.416 120.200 -0.023 0.000 2.879 129 E HA 0.267 4.617 4.350 0.000 0.000 0.345 129 E C -0.956 175.482 176.600 -0.271 0.000 0.955 129 E CA -0.822 55.540 56.400 -0.063 0.000 0.801 129 E CB 0.319 29.997 29.700 -0.038 0.000 1.324 129 E HN 0.352 nan 8.360 nan 0.000 0.417 130 H N 1.646 120.413 119.070 -0.504 0.000 2.934 130 H HA 0.370 4.926 4.556 0.000 0.000 0.340 130 H C -1.086 174.050 175.328 -0.320 0.000 1.008 130 H CA -1.033 54.477 56.048 -0.897 0.000 1.317 130 H CB 1.011 30.201 29.762 -0.953 0.000 1.670 130 H HN 0.547 nan 8.280 nan 0.000 0.516 131 N N 2.908 121.495 118.700 -0.188 0.000 3.193 131 N HA -0.026 4.714 4.740 0.000 0.000 0.312 131 N C -0.687 174.935 175.510 0.186 0.000 1.261 131 N CA -0.137 52.895 53.050 -0.031 0.000 1.208 131 N CB -0.228 38.308 38.487 0.082 0.000 1.471 131 N HN 0.562 nan 8.380 nan 0.000 0.548 132 H N -0.450 118.427 119.070 -0.321 0.000 3.007 132 H HA 0.314 4.870 4.556 0.000 0.000 0.251 132 H C 1.485 176.624 175.328 -0.315 0.000 1.188 132 H CA -0.287 55.637 56.048 -0.208 0.000 1.017 132 H CB 0.671 30.474 29.762 0.069 0.000 1.805 132 H HN 0.501 nan 8.280 nan 0.000 0.659 133 A N 0.933 123.572 122.820 -0.303 0.000 1.986 133 A HA -0.178 4.142 4.320 0.000 0.000 0.220 133 A C 2.427 179.890 177.584 -0.202 0.000 1.171 133 A CA 1.730 53.623 52.037 -0.240 0.000 0.640 133 A CB -0.757 18.102 19.000 -0.234 0.000 0.811 133 A HN 0.424 nan 8.150 nan 0.000 0.451 134 A N -1.339 121.341 122.820 -0.234 0.000 2.186 134 A HA -0.086 4.234 4.320 0.000 0.000 0.219 134 A C 1.469 178.875 177.584 -0.297 0.000 1.159 134 A CA 1.582 53.478 52.037 -0.235 0.000 0.680 134 A CB -0.243 18.618 19.000 -0.233 0.000 0.787 134 A HN 0.558 nan 8.150 nan 0.000 0.467 135 Q N 0.614 120.164 119.800 -0.416 0.000 2.302 135 Q HA 0.191 4.531 4.340 0.000 0.000 0.332 135 Q C -0.718 175.051 176.000 -0.384 0.000 0.913 135 Q CA -0.273 55.188 55.803 -0.571 0.000 1.098 135 Q CB 0.299 28.277 28.738 -1.267 0.000 1.236 135 Q HN 0.539 nan 8.270 nan 0.000 0.436 136 Q N -0.659 119.020 119.800 -0.202 0.000 2.355 136 Q HA -0.196 4.144 4.340 0.000 0.000 0.359 136 Q C -2.194 173.780 176.000 -0.042 0.000 1.244 136 Q CA 0.473 56.217 55.803 -0.099 0.000 1.142 136 Q CB -1.471 27.218 28.738 -0.081 0.000 1.280 136 Q HN 0.270 nan 8.270 nan 0.000 0.300 137 P HA 0.136 nan 4.420 nan 0.000 0.285 137 P C -0.478 176.843 177.300 0.034 0.000 1.259 137 P CA -0.226 62.934 63.100 0.100 0.000 0.794 137 P CB 0.826 32.649 31.700 0.205 0.000 0.940 138 Q N 1.501 121.288 119.800 -0.022 0.000 2.322 138 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 138 Q C -0.141 175.891 176.000 0.054 0.000 0.985 138 Q CA -1.351 54.440 55.803 -0.021 0.000 0.849 138 Q CB 1.228 29.910 28.738 -0.092 0.000 1.274 138 Q HN 0.284 nan 8.270 nan 0.000 0.449 139 V N 1.471 121.419 119.914 0.057 0.000 2.843 139 V HA 0.074 4.194 4.120 0.000 0.000 0.305 139 V C -0.215 175.954 176.094 0.124 0.000 1.120 139 V CA -0.105 62.237 62.300 0.071 0.000 1.254 139 V CB 0.006 31.855 31.823 0.044 0.000 0.901 139 V HN 0.845 nan 8.190 nan 0.000 0.503 140 L N 2.586 123.877 121.223 0.114 0.000 2.381 140 L HA 0.555 4.895 4.340 0.000 0.000 0.268 140 L C -0.120 176.773 176.870 0.038 0.000 0.997 140 L CA -0.617 54.287 54.840 0.107 0.000 0.818 140 L CB 1.823 43.942 42.059 0.100 0.000 1.310 140 L HN 0.888 nan 8.230 nan 0.000 0.416 141 D N 6.595 127.008 120.400 0.021 0.000 2.359 141 D HA 0.254 4.894 4.640 0.000 0.000 0.250 141 D C 0.657 176.948 176.300 -0.014 0.000 1.264 141 D CA 0.258 54.261 54.000 0.006 0.000 0.911 141 D CB 0.058 40.862 40.800 0.007 0.000 1.056 141 D HN 0.498 nan 8.370 nan 0.000 0.499 142 I N 0.000 120.564 120.570 -0.010 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 142 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494