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 2i2t_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 0.031 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.965 122.399 120.400 0.057 0.000 2.664 2 K HA 0.339 4.659 4.320 0.000 0.000 0.298 2 K C -0.880 175.788 176.600 0.112 0.000 1.152 2 K CA -0.279 56.055 56.287 0.079 0.000 1.038 2 K CB 0.727 33.270 32.500 0.072 0.000 1.342 2 K HN 0.494 nan 8.250 nan 0.000 0.496 3 T N 0.177 114.816 114.554 0.141 0.000 2.854 3 T HA -0.035 4.315 4.350 0.000 0.000 0.336 3 T C 0.756 175.628 174.700 0.287 0.000 1.095 3 T CA -0.439 61.771 62.100 0.184 0.000 1.118 3 T CB 0.434 69.481 68.868 0.298 0.000 1.025 3 T HN 0.436 nan 8.240 nan 0.000 0.549 4 F N 1.022 120.936 119.950 -0.061 0.000 2.201 4 F HA 0.247 4.774 4.527 0.000 0.000 0.254 4 F C 1.240 177.300 175.800 0.432 0.000 1.129 4 F CA 1.172 59.173 58.000 0.002 0.000 1.276 4 F CB 0.039 38.833 39.000 -0.344 0.000 1.626 4 F HN 0.914 nan 8.300 nan 0.000 0.478 5 T N 0.678 114.883 114.554 -0.581 0.000 3.814 5 T HA 0.361 4.711 4.350 0.000 0.000 0.398 5 T C -1.082 173.003 174.700 -1.025 0.000 0.937 5 T CA -0.368 61.462 62.100 -0.450 0.000 1.017 5 T CB -1.012 67.773 68.868 -0.139 0.000 1.297 5 T HN 1.035 nan 8.240 nan 0.000 0.431 6 A N 4.792 127.209 122.820 -0.672 0.000 2.466 6 A HA 0.639 4.959 4.320 0.000 0.000 0.238 6 A C 0.159 177.597 177.584 -0.244 0.000 1.074 6 A CA -0.027 51.768 52.037 -0.404 0.000 0.774 6 A CB 0.318 19.227 19.000 -0.153 0.000 1.015 6 A HN 0.635 nan 8.150 nan 0.000 0.498 7 K N 2.298 122.636 120.400 -0.104 0.000 2.307 7 K HA 0.339 4.659 4.320 0.000 0.000 0.263 7 K C -2.342 174.258 176.600 0.001 0.000 0.973 7 K CA -2.114 54.153 56.287 -0.034 0.000 0.846 7 K CB 1.268 33.772 32.500 0.007 0.000 1.100 7 K HN 0.252 nan 8.250 nan 0.000 0.438 8 P HA -0.294 nan 4.420 nan 0.000 0.219 8 P C 1.176 178.498 177.300 0.037 0.000 1.158 8 P CA 1.562 64.675 63.100 0.021 0.000 0.895 8 P CB 0.483 32.201 31.700 0.029 0.000 0.792 9 E N -0.095 120.129 120.200 0.040 0.000 1.993 9 E HA -0.114 4.236 4.350 0.000 0.000 0.198 9 E C 0.228 176.863 176.600 0.058 0.000 0.999 9 E CA 1.663 58.093 56.400 0.049 0.000 0.850 9 E CB -1.508 28.219 29.700 0.044 0.000 0.796 9 E HN 0.133 nan 8.360 nan 0.000 0.482 10 T N 0.233 114.822 114.554 0.060 0.000 2.891 10 T HA 0.347 4.697 4.350 0.000 0.000 0.258 10 T C -0.295 174.451 174.700 0.077 0.000 0.942 10 T CA -0.409 61.734 62.100 0.071 0.000 1.200 10 T CB -0.352 68.563 68.868 0.079 0.000 0.922 10 T HN 0.050 nan 8.240 nan 0.000 0.585 11 V N 4.369 124.331 119.914 0.080 0.000 2.668 11 V HA 0.276 4.396 4.120 0.000 0.000 0.304 11 V C 0.978 177.131 176.094 0.097 0.000 1.071 11 V CA -1.215 61.134 62.300 0.081 0.000 0.894 11 V CB 2.179 34.042 31.823 0.068 0.000 1.008 11 V HN 0.603 nan 8.190 nan 0.000 0.425 12 K N 2.570 123.027 120.400 0.096 0.000 1.969 12 K HA -0.091 4.229 4.320 0.000 0.000 0.223 12 K C 1.273 177.964 176.600 0.151 0.000 1.048 12 K CA 1.427 57.781 56.287 0.113 0.000 0.983 12 K CB -0.198 32.365 32.500 0.104 0.000 0.738 12 K HN 0.687 nan 8.250 nan 0.000 0.446 13 R N -0.362 120.232 120.500 0.156 0.000 2.376 13 R HA -0.167 4.173 4.340 0.000 0.000 0.082 13 R C -0.457 176.011 176.300 0.280 0.000 0.917 13 R CA 1.784 58.005 56.100 0.203 0.000 1.718 13 R CB -2.064 28.401 30.300 0.275 0.000 0.497 13 R HN 0.591 nan 8.270 nan 0.000 0.695 14 D N -2.291 118.291 120.400 0.304 0.000 10.753 14 D HA -0.171 4.469 4.640 0.000 0.000 0.356 14 D C -0.743 175.739 176.300 0.304 0.000 3.118 14 D CA 1.583 55.761 54.000 0.297 0.000 2.600 14 D CB -0.826 40.132 40.800 0.265 0.000 1.206 14 D HN 0.327 nan 8.370 nan 0.000 0.947 15 W N 0.042 121.325 121.300 -0.029 0.000 2.785 15 W HA 0.642 5.302 4.660 0.000 0.000 0.333 15 W C -0.386 175.995 176.519 -0.231 0.000 1.062 15 W CA -0.368 57.003 57.345 0.043 0.000 1.233 15 W CB 1.138 30.607 29.460 0.016 0.000 1.413 15 W HN 0.265 nan 8.180 nan 0.000 0.489 16 Y N 0.776 121.213 120.300 0.228 0.000 2.638 16 Y HA 0.789 5.339 4.550 0.000 0.000 0.339 16 Y C -0.527 175.421 175.900 0.080 0.000 1.084 16 Y CA -1.689 56.484 58.100 0.121 0.000 1.068 16 Y CB 1.629 40.113 38.460 0.040 0.000 1.294 16 Y HN -0.020 nan 8.280 nan 0.000 0.480 17 V N 1.766 121.789 119.914 0.181 0.000 2.711 17 V HA 0.575 4.695 4.120 0.000 0.000 0.304 17 V C -1.360 174.751 176.094 0.029 0.000 1.097 17 V CA -0.746 61.575 62.300 0.036 0.000 0.906 17 V CB 1.952 33.714 31.823 -0.102 0.000 1.015 17 V HN 0.565 nan 8.190 nan 0.000 0.427 18 V N 3.170 123.088 119.914 0.006 0.000 2.823 18 V HA 0.677 4.797 4.120 0.000 0.000 0.312 18 V C -1.365 174.727 176.094 -0.003 0.000 1.072 18 V CA -0.389 61.914 62.300 0.005 0.000 0.937 18 V CB 2.353 34.177 31.823 0.001 0.000 1.013 18 V HN 0.975 nan 8.190 nan 0.000 0.430 19 D N 5.089 125.491 120.400 0.003 0.000 2.412 19 D HA 0.496 5.136 4.640 0.000 0.000 0.224 19 D C 0.108 176.416 176.300 0.015 0.000 1.093 19 D CA -0.138 53.866 54.000 0.007 0.000 0.850 19 D CB 1.538 42.343 40.800 0.007 0.000 1.046 19 D HN 0.776 nan 8.370 nan 0.000 0.507 20 A N 3.852 126.685 122.820 0.021 0.000 3.056 20 A HA 0.351 4.671 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 -0.275 51.779 52.037 0.028 0.000 1.363 20 A CB -0.219 18.801 19.000 0.034 0.000 1.139 20 A HN 0.582 nan 8.150 nan 0.000 0.598 21 T N 0.776 115.348 114.554 0.029 0.000 3.538 21 T HA 0.149 4.499 4.350 0.000 0.000 0.204 21 T C 2.011 176.731 174.700 0.032 0.000 0.870 21 T CA 0.878 62.996 62.100 0.031 0.000 1.727 21 T CB -0.547 68.335 68.868 0.023 0.000 1.685 21 T HN 0.553 nan 8.240 nan 0.000 0.454 22 G N 2.484 111.299 108.800 0.024 0.000 2.708 22 G HA2 -0.038 3.922 3.960 0.000 0.000 0.210 22 G HA3 -0.038 3.922 3.960 0.000 0.000 0.210 22 G C 0.360 175.272 174.900 0.021 0.000 1.141 22 G CA 0.128 45.241 45.100 0.021 0.000 0.788 22 G HN 0.198 nan 8.290 nan 0.000 0.531 23 K N 1.212 121.627 120.400 0.025 0.000 2.451 23 K HA 0.047 4.367 4.320 0.000 0.000 0.280 23 K C 1.714 178.334 176.600 0.033 0.000 1.020 23 K CA 0.399 56.701 56.287 0.025 0.000 1.008 23 K CB 0.805 33.321 32.500 0.027 0.000 0.917 23 K HN 0.231 nan 8.250 nan 0.000 0.478 24 T N 0.606 115.175 114.554 0.024 0.000 3.051 24 T HA -0.078 4.272 4.350 0.000 0.000 0.269 24 T C 0.937 175.663 174.700 0.044 0.000 1.127 24 T CA -0.189 61.925 62.100 0.023 0.000 1.107 24 T CB -0.313 68.560 68.868 0.009 0.000 0.898 24 T HN 0.571 nan 8.240 nan 0.000 0.517 25 L N -0.616 120.641 121.223 0.057 0.000 0.586 25 L HA -0.126 4.214 4.340 0.000 0.000 0.356 25 L C 0.837 177.749 176.870 0.070 0.000 1.005 25 L CA 1.471 56.361 54.840 0.083 0.000 1.223 25 L CB -1.488 40.658 42.059 0.145 0.000 0.023 25 L HN 1.040 nan 8.230 nan 0.000 0.092 26 G N 3.954 112.796 108.800 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 1.030 175.950 174.900 0.033 0.000 1.351 26 G CA 1.216 46.350 45.100 0.056 0.000 0.905 26 G HN 1.165 nan 8.290 nan 0.000 0.561 27 R N 0.928 121.444 120.500 0.026 0.000 2.328 27 R HA 0.308 4.648 4.340 0.000 0.000 0.207 27 R C 2.537 178.843 176.300 0.009 0.000 1.056 27 R CA 1.541 57.649 56.100 0.014 0.000 1.016 27 R CB -0.185 30.121 30.300 0.010 0.000 0.872 27 R HN 0.661 nan 8.270 nan 0.000 0.471 28 L N -1.667 119.566 121.223 0.016 0.000 2.362 28 L HA 0.324 4.664 4.340 0.000 0.000 0.204 28 L C 2.078 178.951 176.870 0.005 0.000 1.060 28 L CA 1.017 55.862 54.840 0.008 0.000 0.827 28 L CB -0.202 41.868 42.059 0.017 0.000 1.027 28 L HN 0.026 nan 8.230 nan 0.000 0.474 29 A N -0.493 122.340 122.820 0.022 0.000 1.933 29 A HA -0.204 4.116 4.320 0.000 0.000 0.218 29 A C 2.302 179.894 177.584 0.012 0.000 1.175 29 A CA 2.047 54.099 52.037 0.025 0.000 0.628 29 A CB -1.246 17.784 19.000 0.049 0.000 0.814 29 A HN 0.493 nan 8.150 nan 0.000 0.444 30 T N -1.386 113.174 114.554 0.011 0.000 3.077 30 T HA -0.098 4.252 4.350 0.000 0.000 0.269 30 T C 1.591 176.284 174.700 -0.011 0.000 1.146 30 T CA 1.754 63.856 62.100 0.004 0.000 1.091 30 T CB -0.222 68.649 68.868 0.006 0.000 0.892 30 T HN 0.567 nan 8.240 nan 0.000 0.533 31 E N -0.386 119.800 120.200 -0.023 0.000 2.372 31 E HA 0.254 4.604 4.350 0.000 0.000 0.201 31 E C 1.879 178.431 176.600 -0.080 0.000 0.938 31 E CA 0.280 56.649 56.400 -0.051 0.000 0.944 31 E CB -0.238 29.431 29.700 -0.052 0.000 0.937 31 E HN 0.488 nan 8.360 nan 0.000 0.495 32 L N 0.082 121.271 121.223 -0.056 0.000 2.034 32 L HA 0.073 4.413 4.340 0.000 0.000 0.203 32 L C 2.474 179.311 176.870 -0.055 0.000 1.074 32 L CA 1.126 55.925 54.840 -0.069 0.000 0.748 32 L CB -0.671 41.368 42.059 -0.033 0.000 0.905 32 L HN 0.167 nan 8.230 nan 0.000 0.439 33 A N -0.279 122.532 122.820 -0.015 0.000 2.032 33 A HA -0.250 4.070 4.320 0.000 0.000 0.221 33 A C 2.444 180.024 177.584 -0.006 0.000 1.165 33 A CA 1.598 53.637 52.037 0.003 0.000 0.645 33 A CB -0.618 18.393 19.000 0.019 0.000 0.807 33 A HN 0.282 nan 8.150 nan 0.000 0.453 34 R N -0.712 119.778 120.500 -0.018 0.000 2.075 34 R HA -0.041 4.299 4.340 0.000 0.000 0.232 34 R C 2.364 178.682 176.300 0.030 0.000 1.126 34 R CA 1.583 57.684 56.100 0.001 0.000 0.963 34 R CB -0.206 30.084 30.300 -0.016 0.000 0.858 34 R HN 0.559 nan 8.270 nan 0.000 0.435 35 R N -0.155 120.293 120.500 -0.088 0.000 2.075 35 R HA 0.042 4.382 4.340 0.000 0.000 0.226 35 R C 2.238 178.524 176.300 -0.024 0.000 1.114 35 R CA 0.508 56.499 56.100 -0.182 0.000 0.972 35 R CB -0.177 29.839 30.300 -0.473 0.000 0.869 35 R HN 0.096 nan 8.270 nan 0.000 0.437 36 L N 0.881 122.062 121.223 -0.070 0.000 2.129 36 L HA -0.205 4.135 4.340 0.000 0.000 0.212 36 L C 2.231 179.070 176.870 -0.051 0.000 1.087 36 L CA 1.759 56.550 54.840 -0.082 0.000 0.757 36 L CB -0.769 41.255 42.059 -0.060 0.000 0.896 36 L HN 0.242 nan 8.230 nan 0.000 0.434 37 R N -0.867 119.629 120.500 -0.006 0.000 2.246 37 R HA 0.050 4.390 4.340 0.000 0.000 0.199 37 R C 1.378 177.677 176.300 -0.002 0.000 0.984 37 R CA 0.822 56.917 56.100 -0.007 0.000 1.015 37 R CB 0.236 30.537 30.300 0.001 0.000 0.930 37 R HN 0.399 nan 8.270 nan 0.000 0.475 38 G N 1.432 110.270 108.800 0.063 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 0.719 175.566 174.900 -0.087 0.000 0.982 38 G CA 0.569 45.657 45.100 -0.021 0.000 0.641 38 G HN 0.349 nan 8.290 nan 0.000 0.527 39 K N 1.126 121.559 120.400 0.055 0.000 2.097 39 K HA -0.255 4.065 4.320 0.000 0.000 0.214 39 K C 2.096 178.709 176.600 0.022 0.000 1.052 39 K CA 2.995 59.304 56.287 0.036 0.000 0.932 39 K CB -0.715 31.821 32.500 0.061 0.000 0.716 39 K HN 0.917 nan 8.250 nan 0.000 0.455 40 H N -1.166 117.886 119.070 -0.030 0.000 2.352 40 H HA -0.014 4.542 4.556 0.000 0.000 0.299 40 H C 0.886 176.208 175.328 -0.010 0.000 1.097 40 H CA 1.035 57.066 56.048 -0.029 0.000 1.311 40 H CB -0.163 29.564 29.762 -0.058 0.000 1.377 40 H HN 0.094 nan 8.280 nan 0.000 0.504 41 K N 0.585 120.621 120.400 -0.607 0.000 2.863 41 K HA 0.309 4.629 4.320 0.000 0.000 0.315 41 K C 0.989 177.514 176.600 -0.125 0.000 1.051 41 K CA 0.076 56.158 56.287 -0.340 0.000 1.028 41 K CB -0.013 32.255 32.500 -0.386 0.000 1.129 41 K HN 0.311 nan 8.250 nan 0.000 0.459 42 A N 1.622 124.405 122.820 -0.062 0.000 2.929 42 A HA -0.019 4.301 4.320 0.000 0.000 0.279 42 A C 1.256 178.882 177.584 0.071 0.000 1.418 42 A CA -0.032 52.014 52.037 0.015 0.000 1.035 42 A CB -0.599 18.415 19.000 0.024 0.000 1.047 42 A HN 0.695 nan 8.150 nan 0.000 0.609 43 E N -0.009 120.194 120.200 0.004 0.000 2.355 43 E HA -0.279 4.071 4.350 0.000 0.000 0.209 43 E C 0.218 176.859 176.600 0.068 0.000 1.050 43 E CA 0.771 57.172 56.400 0.002 0.000 0.843 43 E CB -0.366 29.315 29.700 -0.032 0.000 0.742 43 E HN 0.760 nan 8.360 nan 0.000 0.489 44 Y N 0.966 121.260 120.300 -0.010 0.000 2.805 44 Y HA -0.158 4.392 4.550 0.000 0.000 0.390 44 Y C -0.015 175.848 175.900 -0.063 0.000 1.359 44 Y CA 1.588 59.687 58.100 -0.001 0.000 1.748 44 Y CB -0.081 38.419 38.460 0.067 0.000 1.211 44 Y HN -0.040 nan 8.280 nan 0.000 0.500 45 T N 5.931 120.288 114.554 -0.329 0.000 4.924 45 T HA 0.011 4.361 4.350 0.000 0.000 0.145 45 T C -1.937 172.532 174.700 -0.385 0.000 0.507 45 T CA -0.117 61.700 62.100 -0.471 0.000 0.632 45 T CB -0.905 67.754 68.868 -0.349 0.000 0.916 45 T HN 0.474 nan 8.240 nan 0.000 0.353 46 P HA -0.123 nan 4.420 nan 0.000 0.218 46 P C 0.821 178.061 177.300 -0.099 0.000 1.146 46 P CA 1.575 64.589 63.100 -0.143 0.000 0.820 46 P CB -0.223 31.419 31.700 -0.097 0.000 0.778 47 H N -2.958 116.047 119.070 -0.108 0.000 2.538 47 H HA 0.405 4.961 4.556 0.000 0.000 0.286 47 H C -0.428 174.857 175.328 -0.072 0.000 1.035 47 H CA -0.445 55.553 56.048 -0.084 0.000 1.169 47 H CB -0.575 29.134 29.762 -0.090 0.000 1.417 47 H HN -0.155 nan 8.280 nan 0.000 0.567 48 V N 1.351 121.117 119.914 -0.247 0.000 2.612 48 V HA 0.093 4.213 4.120 0.000 0.000 0.301 48 V C -0.784 175.243 176.094 -0.111 0.000 1.059 48 V CA -1.138 61.062 62.300 -0.166 0.000 0.886 48 V CB 1.841 33.500 31.823 -0.273 0.000 1.007 48 V HN 0.477 nan 8.190 nan 0.000 0.426 49 D N 4.097 124.462 120.400 -0.060 0.000 2.458 49 D HA 0.410 5.050 4.640 0.000 0.000 0.243 49 D C 0.246 176.510 176.300 -0.060 0.000 1.146 49 D CA 0.689 54.654 54.000 -0.057 0.000 0.877 49 D CB 1.136 41.907 40.800 -0.048 0.000 1.176 49 D HN 0.778 nan 8.370 nan 0.000 0.461 50 T N 0.187 114.703 114.554 -0.065 0.000 2.804 50 T HA 0.717 5.067 4.350 0.000 0.000 0.290 50 T C 0.573 175.242 174.700 -0.051 0.000 1.099 50 T CA -0.428 61.641 62.100 -0.052 0.000 1.011 50 T CB 0.797 69.632 68.868 -0.056 0.000 1.291 50 T HN 0.934 nan 8.240 nan 0.000 0.523 51 G N 1.063 109.848 108.800 -0.026 0.000 3.085 51 G HA2 0.015 3.975 3.960 0.000 0.000 0.455 51 G HA3 0.015 3.975 3.960 0.000 0.000 0.455 51 G C -0.618 174.315 174.900 0.055 0.000 1.592 51 G CA 0.057 45.175 45.100 0.031 0.000 1.083 51 G HN 1.320 nan 8.290 nan 0.000 0.574 52 D N -1.468 119.031 120.400 0.165 0.000 2.341 52 D HA -0.198 4.442 4.640 0.000 0.000 0.069 52 D C 0.429 176.669 176.300 -0.099 0.000 0.872 52 D CA 1.560 55.637 54.000 0.129 0.000 0.288 52 D CB 0.014 40.774 40.800 -0.067 0.000 0.770 52 D HN 0.599 nan 8.370 nan 0.000 0.265 53 Y N 0.463 120.621 120.300 -0.237 0.000 2.681 53 Y HA 0.214 4.764 4.550 0.000 0.000 0.267 53 Y C 0.736 176.340 175.900 -0.494 0.000 1.166 53 Y CA -0.910 56.809 58.100 -0.636 0.000 1.209 53 Y CB 0.124 37.614 38.460 -1.617 0.000 1.161 53 Y HN 0.459 nan 8.280 nan 0.000 0.534 54 I N 2.549 123.082 120.570 -0.063 0.000 3.229 54 I HA -0.156 4.014 4.170 0.000 0.000 0.341 54 I C -0.118 175.984 176.117 -0.025 0.000 1.181 54 I CA 0.745 62.049 61.300 0.008 0.000 1.491 54 I CB 0.034 37.984 38.000 -0.082 0.000 1.281 54 I HN 0.261 nan 8.210 nan 0.000 0.524 55 I N 6.557 127.155 120.570 0.047 0.000 2.534 55 I HA 0.596 4.766 4.170 0.000 0.000 0.288 55 I C -0.607 175.526 176.117 0.027 0.000 1.077 55 I CA -1.002 60.327 61.300 0.048 0.000 1.051 55 I CB 1.574 39.660 38.000 0.143 0.000 1.234 55 I HN 0.386 nan 8.210 nan 0.000 0.425 56 V N 5.526 125.457 119.914 0.027 0.000 3.264 56 V HA 0.184 4.304 4.120 0.000 0.000 0.304 56 V C 0.624 176.752 176.094 0.056 0.000 1.086 56 V CA -0.157 62.159 62.300 0.027 0.000 1.090 56 V CB 1.578 33.416 31.823 0.024 0.000 1.112 56 V HN 0.797 nan 8.190 nan 0.000 0.472 57 L N 1.243 122.489 121.223 0.037 0.000 3.076 57 L HA 0.318 4.658 4.340 0.000 0.000 0.173 57 L C 1.693 178.611 176.870 0.079 0.000 1.343 57 L CA 1.146 56.011 54.840 0.042 0.000 0.894 57 L CB -0.599 41.450 42.059 -0.017 0.000 1.372 57 L HN 0.685 nan 8.230 nan 0.000 0.565 58 N N 0.072 118.802 118.700 0.049 0.000 2.085 58 N HA 0.088 4.828 4.740 0.000 0.000 0.191 58 N C 1.357 176.896 175.510 0.047 0.000 1.058 58 N CA 1.959 55.039 53.050 0.050 0.000 0.849 58 N CB -0.366 38.143 38.487 0.036 0.000 1.038 58 N HN 0.499 nan 8.380 nan 0.000 0.434 59 A N 0.514 123.359 122.820 0.040 0.000 2.070 59 A HA -0.338 3.982 4.320 0.000 0.000 0.231 59 A C 1.378 178.980 177.584 0.030 0.000 0.501 59 A CA 2.080 54.138 52.037 0.036 0.000 1.119 59 A CB -2.645 16.368 19.000 0.022 0.000 1.430 59 A HN 0.650 nan 8.150 nan 0.000 0.706 60 D N 0.318 120.730 120.400 0.019 0.000 2.357 60 D HA -0.125 4.515 4.640 0.000 0.000 0.216 60 D C 0.786 177.106 176.300 0.034 0.000 0.973 60 D CA 1.620 55.626 54.000 0.010 0.000 0.912 60 D CB -0.334 40.471 40.800 0.010 0.000 0.900 60 D HN 0.767 nan 8.370 nan 0.000 0.501 61 K N 0.656 121.083 120.400 0.045 0.000 3.271 61 K HA 0.300 4.620 4.320 0.000 0.000 0.192 61 K C -0.708 175.932 176.600 0.066 0.000 1.108 61 K CA -0.433 55.887 56.287 0.054 0.000 0.902 61 K CB 2.106 34.630 32.500 0.040 0.000 0.889 61 K HN -0.076 nan 8.250 nan 0.000 0.520 62 V N 0.940 120.912 119.914 0.096 0.000 2.644 62 V HA 0.615 4.735 4.120 0.000 0.000 0.295 62 V C -0.086 176.078 176.094 0.118 0.000 1.053 62 V CA -0.452 61.913 62.300 0.108 0.000 0.987 62 V CB 1.327 33.232 31.823 0.138 0.000 1.006 62 V HN 0.548 nan 8.190 nan 0.000 0.472 63 A N 4.426 127.291 122.820 0.075 0.000 2.287 63 A HA 0.608 4.928 4.320 0.000 0.000 0.273 63 A C 0.557 178.148 177.584 0.011 0.000 1.091 63 A CA 0.465 52.522 52.037 0.034 0.000 0.817 63 A CB 1.524 20.534 19.000 0.016 0.000 1.069 63 A HN 1.324 nan 8.150 nan 0.000 0.492 64 V N -0.455 119.417 119.914 -0.070 0.000 3.161 64 V HA 0.295 4.415 4.120 0.000 0.000 0.228 64 V C 0.700 176.722 176.094 -0.120 0.000 1.415 64 V CA 1.729 63.934 62.300 -0.159 0.000 1.285 64 V CB -0.460 31.096 31.823 -0.445 0.000 1.100 64 V HN 1.629 nan 8.190 nan 0.000 0.478 65 T N -1.103 113.390 114.554 -0.101 0.000 0.541 65 T HA 0.157 4.507 4.350 0.000 0.000 0.774 65 T C 0.677 175.326 174.700 -0.085 0.000 0.992 65 T CA 0.895 62.952 62.100 -0.072 0.000 4.077 65 T CB -1.352 67.487 68.868 -0.048 0.000 2.303 65 T HN 2.328 nan 8.240 nan 0.000 0.398 66 G N 2.036 110.800 108.800 -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 0.471 175.333 174.900 -0.064 0.000 1.226 66 G CA 1.252 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 0.812 119.470 118.700 -0.070 0.000 2.082 67 N HA 0.022 4.762 4.740 0.000 0.000 0.228 67 N C 1.677 177.133 175.510 -0.089 0.000 1.341 67 N CA 0.919 53.928 53.050 -0.067 0.000 0.873 67 N CB 0.238 38.700 38.487 -0.041 0.000 1.137 67 N HN 0.745 nan 8.380 nan 0.000 0.505 68 K N 0.289 120.618 120.400 -0.119 0.000 2.633 68 K HA -0.070 4.250 4.320 0.000 0.000 0.193 68 K C 1.603 178.050 176.600 -0.255 0.000 1.033 68 K CA 0.482 56.684 56.287 -0.142 0.000 0.980 68 K CB 0.138 32.553 32.500 -0.141 0.000 0.800 68 K HN 0.002 nan 8.250 nan 0.000 0.493 69 R N 1.669 122.002 120.500 -0.277 0.000 2.127 69 R HA -0.048 4.292 4.340 0.000 0.000 0.217 69 R C 1.509 177.780 176.300 -0.048 0.000 1.074 69 R CA 1.584 57.474 56.100 -0.350 0.000 0.991 69 R CB 0.112 30.267 30.300 -0.240 0.000 0.895 69 R HN 0.388 nan 8.270 nan 0.000 0.450 70 T N -2.374 112.168 114.554 -0.020 0.000 3.054 70 T HA 0.136 4.487 4.350 0.000 0.000 0.255 70 T C -0.600 174.124 174.700 0.040 0.000 1.035 70 T CA -0.118 62.003 62.100 0.034 0.000 0.941 70 T CB 0.350 69.227 68.868 0.015 0.000 1.026 70 T HN 0.350 nan 8.240 nan 0.000 0.533 71 D N -0.926 119.492 120.400 0.030 0.000 3.602 71 D HA 0.257 4.897 4.640 0.000 0.000 0.275 71 D C 0.292 176.605 176.300 0.021 0.000 1.348 71 D CA -0.645 53.372 54.000 0.029 0.000 0.768 71 D CB 0.249 41.055 40.800 0.010 0.000 1.373 71 D HN -0.072 nan 8.370 nan 0.000 0.683 72 K N 0.171 120.615 120.400 0.074 0.000 3.237 72 K HA 0.425 4.745 4.320 0.000 0.000 0.182 72 K C 1.061 177.628 176.600 -0.054 0.000 1.145 72 K CA 1.046 57.355 56.287 0.036 0.000 1.470 72 K CB 0.134 32.777 32.500 0.239 0.000 2.031 72 K HN 0.163 nan 8.250 nan 0.000 0.521 73 V N -4.464 115.331 119.914 -0.199 0.000 5.538 73 V HA 0.234 4.354 4.120 0.000 0.000 0.108 73 V C -0.582 175.293 176.094 -0.365 0.000 1.027 73 V CA -0.418 61.704 62.300 -0.297 0.000 1.178 73 V CB -0.447 31.270 31.823 -0.177 0.000 1.799 73 V HN 0.618 nan 8.190 nan 0.000 0.592 74 Y N 0.654 120.888 120.300 -0.110 0.000 2.852 74 Y HA -0.127 4.423 4.550 0.000 0.000 0.103 74 Y C -0.524 175.275 175.900 -0.169 0.000 1.903 74 Y CA 0.432 58.478 58.100 -0.091 0.000 1.090 74 Y CB -2.003 36.402 38.460 -0.092 0.000 1.730 74 Y HN 0.539 nan 8.280 nan 0.000 0.315 75 Y N 2.035 122.431 120.300 0.160 0.000 2.587 75 Y HA 0.765 5.315 4.550 0.000 0.000 0.337 75 Y C 0.468 176.518 175.900 0.249 0.000 1.065 75 Y CA -0.703 57.494 58.100 0.162 0.000 1.126 75 Y CB 1.748 40.255 38.460 0.078 0.000 1.279 75 Y HN 0.487 nan 8.280 nan 0.000 0.489 76 H N 0.212 119.444 119.070 0.269 0.000 3.057 76 H HA 0.153 4.709 4.556 0.000 0.000 0.295 76 H C -2.348 173.109 175.328 0.216 0.000 1.131 76 H CA -0.693 55.469 56.048 0.191 0.000 1.560 76 H CB 0.280 30.123 29.762 0.136 0.000 2.108 76 H HN 0.984 nan 8.280 nan 0.000 0.487 77 H N 3.546 122.479 119.070 -0.228 0.000 2.481 77 H HA 0.199 4.755 4.556 0.000 0.000 0.333 77 H C 0.983 176.179 175.328 -0.220 0.000 1.066 77 H CA 0.084 55.978 56.048 -0.256 0.000 1.209 77 H CB 1.738 31.447 29.762 -0.088 0.000 1.445 77 H HN 0.829 nan 8.280 nan 0.000 0.488 78 T N 1.197 115.743 114.554 -0.015 0.000 2.962 78 T HA 0.039 4.389 4.350 0.000 0.000 0.270 78 T C 1.484 176.118 174.700 -0.111 0.000 1.088 78 T CA 1.279 63.366 62.100 -0.022 0.000 1.127 78 T CB -0.027 68.873 68.868 0.053 0.000 0.883 78 T HN 0.915 nan 8.240 nan 0.000 0.493 79 G N 0.372 108.802 108.800 -0.617 0.000 2.376 79 G HA2 -0.186 3.774 3.960 0.000 0.000 0.208 79 G HA3 -0.186 3.774 3.960 0.000 0.000 0.208 79 G C -0.053 174.613 174.900 -0.389 0.000 1.032 79 G CA -0.048 44.660 45.100 -0.654 0.000 0.641 79 G HN 0.739 nan 8.290 nan 0.000 0.503 80 H N 0.736 119.710 119.070 -0.161 0.000 2.790 80 H HA 0.558 5.114 4.556 0.000 0.000 0.358 80 H C 1.768 177.184 175.328 0.147 0.000 1.103 80 H CA 0.489 56.540 56.048 0.005 0.000 1.426 80 H CB 0.782 30.558 29.762 0.023 0.000 1.424 80 H HN 0.498 nan 8.280 nan 0.000 0.599 81 I N 1.114 121.793 120.570 0.182 0.000 4.730 81 I HA -0.486 3.684 4.170 0.000 0.000 0.062 81 I C 1.646 177.868 176.117 0.174 0.000 0.636 81 I CA 2.659 64.045 61.300 0.143 0.000 0.533 81 I CB -0.760 37.305 38.000 0.109 0.000 0.511 81 I HN 0.771 nan 8.210 nan 0.000 0.169 82 G N -2.170 106.716 108.800 0.142 0.000 2.789 82 G HA2 0.400 4.360 3.960 0.000 0.000 0.207 82 G HA3 0.400 4.360 3.960 0.000 0.000 0.207 82 G C 1.201 176.001 174.900 -0.166 0.000 1.153 82 G CA 0.841 45.936 45.100 -0.008 0.000 0.847 82 G HN 1.251 nan 8.290 nan 0.000 0.615 83 G N 1.220 110.042 108.800 0.036 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 1.088 175.884 174.900 -0.175 0.000 1.164 83 G CA 1.521 46.649 45.100 0.046 0.000 0.954 83 G HN 1.499 nan 8.290 nan 0.000 0.597 84 I N 0.711 121.005 120.570 -0.460 0.000 6.043 84 I HA -0.216 3.954 4.170 0.000 0.000 0.132 84 I C 0.983 177.074 176.117 -0.043 0.000 1.696 84 I CA 1.320 62.435 61.300 -0.309 0.000 2.423 84 I CB -1.199 36.596 38.000 -0.343 0.000 3.182 84 I HN 0.569 nan 8.210 nan 0.000 0.278 85 K N 2.361 122.736 120.400 -0.041 0.000 2.524 85 K HA 0.039 4.359 4.320 0.000 0.000 0.279 85 K C 0.443 177.159 176.600 0.193 0.000 0.993 85 K CA 0.221 56.555 56.287 0.078 0.000 1.030 85 K CB 0.407 32.982 32.500 0.126 0.000 0.891 85 K HN 0.606 nan 8.250 nan 0.000 0.488 86 Q N 1.056 120.930 119.800 0.123 0.000 2.347 86 Q HA 0.587 4.927 4.340 0.000 0.000 0.271 86 Q C -1.902 174.080 176.000 -0.030 0.000 1.064 86 Q CA -0.792 55.002 55.803 -0.015 0.000 0.800 86 Q CB 2.298 30.948 28.738 -0.146 0.000 1.304 86 Q HN 0.645 nan 8.270 nan 0.000 0.438 87 A N 2.153 124.943 122.820 -0.050 0.000 2.454 87 A HA 0.675 4.995 4.320 0.000 0.000 0.302 87 A C -0.741 176.850 177.584 0.013 0.000 1.079 87 A CA -0.549 51.479 52.037 -0.015 0.000 0.731 87 A CB 2.167 21.156 19.000 -0.018 0.000 1.299 87 A HN 0.712 nan 8.150 nan 0.000 0.413 88 T N 0.018 114.592 114.554 0.034 0.000 2.928 88 T HA 0.408 4.758 4.350 0.000 0.000 0.284 88 T C 0.991 175.794 174.700 0.172 0.000 1.008 88 T CA -0.257 61.908 62.100 0.108 0.000 1.057 88 T CB 0.127 69.043 68.868 0.080 0.000 1.018 88 T HN 0.599 nan 8.240 nan 0.000 0.493 89 F N 2.590 122.634 119.950 0.155 0.000 2.063 89 F HA -0.126 4.401 4.527 0.000 0.000 0.298 89 F C 2.352 178.165 175.800 0.021 0.000 1.109 89 F CA 2.535 60.616 58.000 0.134 0.000 1.212 89 F CB -0.303 38.809 39.000 0.188 0.000 0.973 89 F HN 0.873 nan 8.300 nan 0.000 0.480 90 E N -0.309 120.111 120.200 0.367 0.000 2.147 90 E HA -0.289 4.061 4.350 0.000 0.000 0.199 90 E C 2.068 178.704 176.600 0.060 0.000 1.005 90 E CA 2.003 58.533 56.400 0.217 0.000 0.810 90 E CB -0.158 29.629 29.700 0.144 0.000 0.736 90 E HN 0.622 nan 8.360 nan 0.000 0.460 91 E N -0.837 119.372 120.200 0.014 0.000 2.170 91 E HA -0.092 4.258 4.350 0.000 0.000 0.191 91 E C 1.997 178.520 176.600 -0.128 0.000 0.981 91 E CA 0.320 56.695 56.400 -0.042 0.000 0.830 91 E CB 0.059 29.743 29.700 -0.027 0.000 0.775 91 E HN 0.249 nan 8.360 nan 0.000 0.470 92 M N 0.376 119.838 119.600 -0.230 0.000 2.144 92 M HA -0.167 4.313 4.480 0.000 0.000 0.260 92 M C 2.081 178.167 176.300 -0.357 0.000 1.067 92 M CA 1.233 56.295 55.300 -0.397 0.000 1.095 92 M CB -0.473 31.679 32.600 -0.746 0.000 1.365 92 M HN 0.145 nan 8.290 nan 0.000 0.406 93 I N 0.066 120.445 120.570 -0.319 0.000 2.406 93 I HA -0.098 4.072 4.170 0.000 0.000 0.249 93 I C 2.512 178.560 176.117 -0.115 0.000 1.122 93 I CA 0.994 62.169 61.300 -0.209 0.000 1.431 93 I CB -0.928 37.001 38.000 -0.118 0.000 1.087 93 I HN 0.173 nan 8.210 nan 0.000 0.424 94 A N 0.946 123.713 122.820 -0.088 0.000 1.873 94 A HA -0.174 4.146 4.320 0.000 0.000 0.218 94 A C 1.078 178.624 177.584 -0.064 0.000 1.193 94 A CA 1.647 53.651 52.037 -0.055 0.000 0.629 94 A CB -0.567 18.409 19.000 -0.041 0.000 0.826 94 A HN 0.453 nan 8.150 nan 0.000 0.447 95 R N -2.189 118.258 120.500 -0.088 0.000 2.480 95 R HA 0.670 5.010 4.340 0.000 0.000 0.306 95 R C -0.450 175.780 176.300 -0.116 0.000 0.958 95 R CA -0.784 55.266 56.100 -0.084 0.000 0.861 95 R CB 0.695 30.953 30.300 -0.069 0.000 1.171 95 R HN 0.276 nan 8.270 nan 0.000 0.445 96 R N 1.450 121.891 120.500 -0.100 0.000 3.084 96 R HA -0.120 4.220 4.340 0.000 0.000 0.258 96 R C -1.952 174.254 176.300 -0.155 0.000 0.914 96 R CA 0.259 56.291 56.100 -0.113 0.000 0.646 96 R CB -1.157 29.074 30.300 -0.115 0.000 1.330 96 R HN 0.571 nan 8.270 nan 0.000 0.465 97 P HA -0.121 nan 4.420 nan 0.000 0.217 97 P C 0.766 177.978 177.300 -0.147 0.000 1.151 97 P CA 0.954 63.950 63.100 -0.174 0.000 0.828 97 P CB 0.192 31.823 31.700 -0.114 0.000 0.788 98 E N -0.371 119.770 120.200 -0.099 0.000 2.279 98 E HA -0.242 4.108 4.350 0.000 0.000 0.205 98 E C 1.960 178.519 176.600 -0.068 0.000 1.028 98 E CA 1.151 57.506 56.400 -0.076 0.000 0.830 98 E CB -0.399 29.248 29.700 -0.087 0.000 0.736 98 E HN 0.272 nan 8.360 nan 0.000 0.478 99 R N -0.165 120.272 120.500 -0.106 0.000 2.127 99 R HA 0.030 4.370 4.340 0.000 0.000 0.217 99 R C 1.804 178.028 176.300 -0.128 0.000 1.074 99 R CA 0.738 56.780 56.100 -0.096 0.000 0.991 99 R CB 0.099 30.315 30.300 -0.139 0.000 0.895 99 R HN 0.112 nan 8.270 nan 0.000 0.450 100 V N 1.611 121.387 119.914 -0.231 0.000 3.440 100 V HA -0.113 4.007 4.120 0.000 0.000 0.274 100 V C 1.634 177.708 176.094 -0.033 0.000 1.207 100 V CA 1.129 63.275 62.300 -0.257 0.000 1.183 100 V CB -0.558 30.977 31.823 -0.481 0.000 0.837 100 V HN 0.268 nan 8.190 nan 0.000 0.532 101 I N -1.516 119.052 120.570 -0.002 0.000 4.578 101 I HA 0.105 4.275 4.170 0.000 0.000 0.312 101 I C 2.127 178.304 176.117 0.101 0.000 1.224 101 I CA 0.415 61.748 61.300 0.055 0.000 1.318 101 I CB -0.253 37.769 38.000 0.037 0.000 1.388 101 I HN 0.236 nan 8.210 nan 0.000 0.461 102 E N 1.693 121.962 120.200 0.115 0.000 2.051 102 E HA -0.206 4.144 4.350 0.000 0.000 0.192 102 E C 2.153 178.872 176.600 0.198 0.000 0.991 102 E CA 1.858 58.430 56.400 0.287 0.000 0.799 102 E CB -0.068 29.812 29.700 0.300 0.000 0.748 102 E HN 0.563 nan 8.360 nan 0.000 0.449 103 I N -1.069 119.542 120.570 0.068 0.000 2.439 103 I HA -0.047 4.123 4.170 0.000 0.000 0.251 103 I C 2.225 178.375 176.117 0.055 0.000 1.139 103 I CA 1.216 62.524 61.300 0.014 0.000 1.438 103 I CB -0.370 37.659 38.000 0.048 0.000 1.085 103 I HN -0.083 nan 8.210 nan 0.000 0.427 104 A N 2.165 125.046 122.820 0.102 0.000 1.834 104 A HA -0.170 4.150 4.320 0.000 0.000 0.216 104 A C 2.498 180.129 177.584 0.079 0.000 1.203 104 A CA 3.338 55.439 52.037 0.107 0.000 0.621 104 A CB -1.626 17.448 19.000 0.122 0.000 0.841 104 A HN 0.653 nan 8.150 nan 0.000 0.446 105 V N -1.171 118.804 119.914 0.101 0.000 2.453 105 V HA -0.296 3.824 4.120 0.000 0.000 0.252 105 V C 2.279 178.424 176.094 0.084 0.000 1.068 105 V CA 2.983 65.346 62.300 0.105 0.000 1.070 105 V CB -1.060 30.855 31.823 0.155 0.000 0.664 105 V HN 0.512 nan 8.190 nan 0.000 0.461 106 K N 2.748 123.169 120.400 0.036 0.000 1.991 106 K HA -0.039 4.281 4.320 0.000 0.000 0.212 106 K C 1.938 178.500 176.600 -0.063 0.000 1.049 106 K CA 2.126 58.338 56.287 -0.125 0.000 0.932 106 K CB -1.574 30.744 32.500 -0.303 0.000 0.717 106 K HN 0.562 nan 8.250 nan 0.000 0.441 107 G N -0.154 108.630 108.800 -0.028 0.000 3.135 107 G HA2 -0.048 3.912 3.960 0.000 0.000 0.208 107 G HA3 -0.048 3.912 3.960 0.000 0.000 0.208 107 G C 0.855 175.757 174.900 0.003 0.000 1.212 107 G CA 0.311 45.405 45.100 -0.010 0.000 0.928 107 G HN 0.253 nan 8.290 nan 0.000 0.500 108 M N -0.855 118.750 119.600 0.008 0.000 2.329 108 M HA 0.351 4.831 4.480 0.000 0.000 0.281 108 M C 0.797 177.104 176.300 0.012 0.000 1.088 108 M CA 0.181 55.490 55.300 0.015 0.000 1.108 108 M CB 0.147 32.764 32.600 0.028 0.000 1.657 108 M HN 0.026 nan 8.290 nan 0.000 0.579 109 L N 1.701 122.931 121.223 0.011 0.000 2.479 109 L HA 0.311 4.651 4.340 0.000 0.000 0.249 109 L C -1.717 175.151 176.870 -0.003 0.000 1.178 109 L CA -1.448 53.398 54.840 0.011 0.000 0.811 109 L CB -0.013 42.062 42.059 0.027 0.000 1.187 109 L HN 0.006 nan 8.230 nan 0.000 0.480 110 P HA 0.304 nan 4.420 nan 0.000 0.301 110 P C -0.611 176.683 177.300 -0.011 0.000 1.309 110 P CA -0.626 62.470 63.100 -0.007 0.000 0.782 110 P CB 0.912 32.608 31.700 -0.005 0.000 1.282 111 K N -0.736 119.658 120.400 -0.010 0.000 2.515 111 K HA -0.217 4.103 4.320 0.000 0.000 0.101 111 K C 1.551 178.142 176.600 -0.015 0.000 0.960 111 K CA 2.405 58.685 56.287 -0.011 0.000 0.770 111 K CB -1.987 30.509 32.500 -0.007 0.000 0.366 111 K HN 0.761 nan 8.250 nan 0.000 1.068 112 G N -2.254 106.540 108.800 -0.011 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 -1.701 173.197 174.900 -0.003 0.000 1.298 112 G CA 0.295 45.387 45.100 -0.013 0.000 0.670 112 G HN 0.448 nan 8.290 nan 0.000 0.664 113 P HA -0.078 nan 4.420 nan 0.000 0.215 113 P C 1.910 179.219 177.300 0.016 0.000 1.157 113 P CA 1.008 64.114 63.100 0.009 0.000 0.874 113 P CB 0.233 31.937 31.700 0.007 0.000 0.790 114 L N -1.101 120.130 121.223 0.012 0.000 2.298 114 L HA 0.296 4.636 4.340 0.000 0.000 0.209 114 L C 2.454 179.333 176.870 0.015 0.000 1.084 114 L CA 1.208 56.056 54.840 0.014 0.000 0.816 114 L CB -0.914 41.152 42.059 0.010 0.000 0.967 114 L HN -0.085 nan 8.230 nan 0.000 0.460 115 G N -0.306 108.500 108.800 0.010 0.000 2.498 115 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 115 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 115 G C 1.605 176.523 174.900 0.030 0.000 1.119 115 G CA 0.641 45.748 45.100 0.011 0.000 0.766 115 G HN 0.249 nan 8.290 nan 0.000 0.552 116 R N 0.162 120.683 120.500 0.036 0.000 2.206 116 R HA 0.384 4.724 4.340 0.000 0.000 0.198 116 R C 2.649 179.027 176.300 0.131 0.000 0.986 116 R CA 1.058 57.204 56.100 0.077 0.000 1.029 116 R CB -0.443 29.880 30.300 0.038 0.000 0.966 116 R HN 0.136 nan 8.270 nan 0.000 0.487 117 A N 0.377 123.239 122.820 0.070 0.000 2.019 117 A HA -0.109 4.211 4.320 0.000 0.000 0.219 117 A C 1.790 179.382 177.584 0.015 0.000 1.164 117 A CA 1.487 53.553 52.037 0.048 0.000 0.644 117 A CB -0.434 18.582 19.000 0.026 0.000 0.805 117 A HN 0.347 nan 8.150 nan 0.000 0.449 118 M N -2.261 117.349 119.600 0.018 0.000 2.502 118 M HA 0.202 4.682 4.480 0.000 0.000 0.243 118 M C 1.646 177.939 176.300 -0.012 0.000 1.130 118 M CA 0.465 55.740 55.300 -0.043 0.000 1.055 118 M CB -0.068 32.512 32.600 -0.033 0.000 1.457 118 M HN 0.506 nan 8.290 nan 0.000 0.488 119 F N 2.260 122.166 119.950 -0.074 0.000 2.446 119 F HA 0.082 4.609 4.527 0.000 0.000 0.292 119 F C 2.159 177.932 175.800 -0.045 0.000 1.096 119 F CA 0.523 58.489 58.000 -0.058 0.000 1.438 119 F CB 0.182 39.163 39.000 -0.033 0.000 1.107 119 F HN 0.004 nan 8.300 nan 0.000 0.546 120 R N 0.834 121.290 120.500 -0.074 0.000 2.389 120 R HA 0.021 4.361 4.340 0.000 0.000 0.210 120 R C 0.652 176.885 176.300 -0.111 0.000 1.157 120 R CA 0.558 56.591 56.100 -0.110 0.000 1.169 120 R CB -0.718 29.617 30.300 0.058 0.000 1.004 120 R HN 0.336 nan 8.270 nan 0.000 0.482 121 K N 0.372 120.624 120.400 -0.247 0.000 2.402 121 K HA 0.206 4.526 4.320 0.000 0.000 0.203 121 K C 0.124 176.591 176.600 -0.221 0.000 1.077 121 K CA -0.220 55.908 56.287 -0.265 0.000 1.051 121 K CB 0.701 32.770 32.500 -0.717 0.000 0.907 121 K HN 0.125 nan 8.250 nan 0.000 0.554 122 L N 2.147 123.168 121.223 -0.336 0.000 2.276 122 L HA 0.263 4.603 4.340 0.000 0.000 0.286 122 L C -1.190 175.535 176.870 -0.242 0.000 1.061 122 L CA -0.498 54.166 54.840 -0.293 0.000 0.807 122 L CB 0.598 42.435 42.059 -0.369 0.000 1.177 122 L HN -0.214 nan 8.230 nan 0.000 0.429 123 K N 3.968 124.312 120.400 -0.094 0.000 2.483 123 K HA 0.273 4.593 4.320 0.000 0.000 0.256 123 K C 0.455 177.057 176.600 0.002 0.000 0.961 123 K CA -0.488 55.757 56.287 -0.070 0.000 0.873 123 K CB 1.778 34.337 32.500 0.098 0.000 1.107 123 K HN 0.461 nan 8.250 nan 0.000 0.432 124 V N 0.700 120.552 119.914 -0.103 0.000 2.284 124 V HA 0.259 4.379 4.120 0.000 0.000 0.236 124 V C 0.229 176.407 176.094 0.140 0.000 1.044 124 V CA 0.364 62.663 62.300 -0.003 0.000 1.019 124 V CB -1.073 30.722 31.823 -0.046 0.000 0.657 124 V HN 0.748 nan 8.190 nan 0.000 0.465 125 Y N -1.474 118.807 120.300 -0.031 0.000 2.509 125 Y HA -0.012 4.538 4.550 0.000 0.000 0.287 125 Y C 1.238 177.131 175.900 -0.013 0.000 1.674 125 Y CA -0.022 58.068 58.100 -0.017 0.000 1.427 125 Y CB -1.624 36.831 38.460 -0.008 0.000 2.061 125 Y HN 0.341 nan 8.280 nan 0.000 0.279 126 A N 0.605 123.555 122.820 0.216 0.000 1.855 126 A HA 0.522 4.842 4.320 0.000 0.000 0.213 126 A C 1.022 178.657 177.584 0.085 0.000 1.195 126 A CA 1.637 53.738 52.037 0.107 0.000 0.610 126 A CB -0.467 18.588 19.000 0.091 0.000 0.837 126 A HN 2.052 nan 8.150 nan 0.000 0.444 127 G N -0.996 107.857 108.800 0.089 0.000 1.959 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.289 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.289 127 G C -0.808 174.111 174.900 0.032 0.000 1.705 127 G CA -0.269 44.863 45.100 0.052 0.000 0.913 127 G HN 0.440 nan 8.290 nan 0.000 0.686 128 N N 0.274 118.985 118.700 0.019 0.000 2.714 128 N HA -0.163 4.577 4.740 0.000 0.000 0.253 128 N C -0.286 175.226 175.510 0.002 0.000 1.024 128 N CA 2.143 55.198 53.050 0.009 0.000 0.726 128 N CB -0.766 37.728 38.487 0.012 0.000 0.908 128 N HN 1.216 nan 8.380 nan 0.000 0.542 129 E N -0.768 119.418 120.200 -0.024 0.000 2.879 129 E HA 0.279 4.629 4.350 0.000 0.000 0.345 129 E C -0.945 175.488 176.600 -0.278 0.000 0.955 129 E CA -0.831 55.529 56.400 -0.067 0.000 0.801 129 E CB 0.371 30.046 29.700 -0.042 0.000 1.324 129 E HN 0.349 nan 8.360 nan 0.000 0.417 130 H N 1.625 120.392 119.070 -0.504 0.000 2.934 130 H HA 0.366 4.922 4.556 0.000 0.000 0.340 130 H C -1.102 174.037 175.328 -0.315 0.000 1.008 130 H CA -1.020 54.494 56.048 -0.890 0.000 1.317 130 H CB 1.016 30.213 29.762 -0.941 0.000 1.670 130 H HN 0.555 nan 8.280 nan 0.000 0.516 131 N N 2.885 121.474 118.700 -0.185 0.000 3.193 131 N HA -0.025 4.715 4.740 0.000 0.000 0.312 131 N C -0.691 174.929 175.510 0.184 0.000 1.261 131 N CA -0.143 52.889 53.050 -0.030 0.000 1.208 131 N CB -0.228 38.307 38.487 0.080 0.000 1.471 131 N HN 0.559 nan 8.380 nan 0.000 0.548 132 H N -0.455 118.428 119.070 -0.312 0.000 3.007 132 H HA 0.315 4.871 4.556 0.000 0.000 0.251 132 H C 1.478 176.624 175.328 -0.303 0.000 1.188 132 H CA -0.287 55.643 56.048 -0.196 0.000 1.017 132 H CB 0.681 30.493 29.762 0.083 0.000 1.805 132 H HN 0.503 nan 8.280 nan 0.000 0.659 133 A N 0.921 123.564 122.820 -0.295 0.000 2.032 133 A HA -0.172 4.148 4.320 0.000 0.000 0.221 133 A C 2.429 179.894 177.584 -0.198 0.000 1.165 133 A CA 1.714 53.611 52.037 -0.234 0.000 0.645 133 A CB -0.748 18.112 19.000 -0.233 0.000 0.807 133 A HN 0.425 nan 8.150 nan 0.000 0.453 134 A N -1.299 121.383 122.820 -0.230 0.000 2.131 134 A HA -0.091 4.229 4.320 0.000 0.000 0.220 134 A C 1.481 178.890 177.584 -0.292 0.000 1.158 134 A CA 1.588 53.486 52.037 -0.232 0.000 0.665 134 A CB -0.243 18.618 19.000 -0.231 0.000 0.795 134 A HN 0.556 nan 8.150 nan 0.000 0.460 135 Q N 0.640 120.193 119.800 -0.412 0.000 2.302 135 Q HA 0.191 4.531 4.340 0.000 0.000 0.332 135 Q C -0.713 175.059 176.000 -0.381 0.000 0.913 135 Q CA -0.265 55.199 55.803 -0.565 0.000 1.098 135 Q CB 0.270 28.258 28.738 -1.251 0.000 1.236 135 Q HN 0.545 nan 8.270 nan 0.000 0.436 136 Q N -0.666 119.014 119.800 -0.201 0.000 2.355 136 Q HA -0.196 4.144 4.340 0.000 0.000 0.359 136 Q C -2.189 173.786 176.000 -0.043 0.000 1.244 136 Q CA 0.466 56.210 55.803 -0.098 0.000 1.142 136 Q CB -1.474 27.216 28.738 -0.081 0.000 1.280 136 Q HN 0.269 nan 8.270 nan 0.000 0.300 137 P HA 0.136 nan 4.420 nan 0.000 0.285 137 P C -0.484 176.836 177.300 0.033 0.000 1.259 137 P CA -0.230 62.928 63.100 0.098 0.000 0.794 137 P CB 0.825 32.644 31.700 0.198 0.000 0.940 138 Q N 1.491 121.276 119.800 -0.024 0.000 2.322 138 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 138 Q C -0.139 175.892 176.000 0.051 0.000 0.985 138 Q CA -1.344 54.445 55.803 -0.024 0.000 0.849 138 Q CB 1.219 29.899 28.738 -0.096 0.000 1.274 138 Q HN 0.284 nan 8.270 nan 0.000 0.449 139 V N 1.475 121.422 119.914 0.056 0.000 2.843 139 V HA 0.071 4.191 4.120 0.000 0.000 0.305 139 V C -0.214 175.955 176.094 0.125 0.000 1.120 139 V CA -0.103 62.239 62.300 0.071 0.000 1.254 139 V CB 0.009 31.858 31.823 0.044 0.000 0.901 139 V HN 0.847 nan 8.190 nan 0.000 0.503 140 L N 2.508 123.800 121.223 0.114 0.000 2.381 140 L HA 0.552 4.892 4.340 0.000 0.000 0.268 140 L C -0.140 176.754 176.870 0.039 0.000 0.997 140 L CA -0.618 54.286 54.840 0.108 0.000 0.818 140 L CB 1.830 43.950 42.059 0.101 0.000 1.310 140 L HN 0.892 nan 8.230 nan 0.000 0.416 141 D N 6.624 127.037 120.400 0.022 0.000 2.383 141 D HA 0.257 4.897 4.640 0.000 0.000 0.245 141 D C 0.649 176.940 176.300 -0.014 0.000 1.263 141 D CA 0.262 54.266 54.000 0.006 0.000 0.936 141 D CB 0.040 40.844 40.800 0.007 0.000 1.053 141 D HN 0.497 nan 8.370 nan 0.000 0.507 142 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