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 3n59_1_G DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.061 42.059 0.003 0.000 0.961 4 I N 3.346 123.916 120.570 -0.001 0.000 2.315 4 I HA 0.636 4.805 4.170 -0.001 0.000 0.291 4 I C 0.393 176.508 176.117 -0.002 0.000 1.006 4 I CA -1.185 60.112 61.300 -0.006 0.000 1.265 4 I CB 1.614 39.609 38.000 -0.008 0.000 1.387 4 I HN 0.733 nan 8.210 nan 0.000 0.475 5 V N 3.485 123.396 119.914 -0.005 0.000 2.513 5 V HA 0.539 4.659 4.120 -0.001 0.000 0.299 5 V C -0.310 175.773 176.094 -0.018 0.000 1.035 5 V CA -0.752 61.548 62.300 0.001 0.000 0.889 5 V CB 1.615 33.448 31.823 0.016 0.000 0.988 5 V HN 0.594 nan 8.190 nan 0.000 0.440 6 N N 2.891 121.581 118.700 -0.017 0.000 2.425 6 N HA 0.481 5.220 4.740 -0.001 0.000 0.268 6 N C -0.920 174.573 175.510 -0.029 0.000 0.991 6 N CA -0.259 52.762 53.050 -0.048 0.000 0.931 6 N CB 2.121 40.578 38.487 -0.050 0.000 1.130 6 N HN 0.638 nan 8.380 nan 0.000 0.493 7 V N 4.463 124.346 119.914 -0.051 0.000 2.333 7 V HA 0.431 4.551 4.120 -0.001 0.000 0.274 7 V C 0.342 176.414 176.094 -0.036 0.000 1.028 7 V CA -0.527 61.769 62.300 -0.007 0.000 0.851 7 V CB 0.542 32.360 31.823 -0.009 0.000 1.000 7 V HN 0.474 nan 8.190 nan 0.000 0.456 8 I N 5.168 125.756 120.570 0.029 0.000 2.406 8 I HA 0.479 4.649 4.170 -0.001 0.000 0.290 8 I C -0.306 175.888 176.117 0.128 0.000 0.999 8 I CA -0.407 60.925 61.300 0.052 0.000 1.124 8 I CB 1.700 39.762 38.000 0.103 0.000 1.289 8 I HN 0.473 nan 8.210 nan 0.000 0.441 9 N N 4.228 123.017 118.700 0.149 0.000 2.372 9 N HA 0.457 5.196 4.740 -0.001 0.000 0.291 9 N C 0.066 175.653 175.510 0.129 0.000 1.024 9 N CA -0.224 52.922 53.050 0.160 0.000 0.873 9 N CB 2.413 41.023 38.487 0.204 0.000 1.206 9 N HN 0.776 nan 8.380 nan 0.000 0.486 10 G N 1.538 110.393 108.800 0.091 0.000 2.494 10 G HA2 0.338 4.298 3.960 -0.001 0.000 0.270 10 G HA3 0.338 4.298 3.960 -0.001 0.000 0.270 10 G C -2.517 172.397 174.900 0.022 0.000 1.423 10 G CA -0.966 44.169 45.100 0.058 0.000 1.055 10 G HN 0.285 nan 8.290 nan 0.000 0.536 11 P HA 0.044 nan 4.420 nan 0.000 0.265 11 P C 0.077 177.364 177.300 -0.022 0.000 1.187 11 P CA 0.360 63.455 63.100 -0.008 0.000 0.766 11 P CB 0.379 32.081 31.700 0.003 0.000 0.820 12 N N 0.144 118.819 118.700 -0.042 0.000 2.955 12 N HA -0.197 4.542 4.740 -0.001 0.000 0.230 12 N C 0.758 176.206 175.510 -0.104 0.000 0.891 12 N CA 0.995 54.007 53.050 -0.065 0.000 1.002 12 N CB -1.690 36.764 38.487 -0.055 0.000 1.063 12 N HN 0.357 nan 8.380 nan 0.000 0.601 13 L N 0.584 121.751 121.223 -0.094 0.000 2.478 13 L HA 0.065 4.405 4.340 -0.001 0.000 0.223 13 L C 2.341 179.122 176.870 -0.147 0.000 1.140 13 L CA 1.219 56.009 54.840 -0.083 0.000 0.842 13 L CB -0.181 41.880 42.059 0.003 0.000 0.953 13 L HN 0.309 nan 8.230 nan 0.000 0.452 14 G N -0.663 107.999 108.800 -0.230 0.000 2.679 14 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.212 14 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.212 14 G C 1.499 176.336 174.900 -0.105 0.000 1.137 14 G CA -0.066 44.865 45.100 -0.281 0.000 0.787 14 G HN 0.165 nan 8.290 nan 0.000 0.534 15 R N -0.141 120.314 120.500 -0.075 0.000 2.359 15 R HA 0.263 4.602 4.340 -0.001 0.000 0.231 15 R C 0.447 176.737 176.300 -0.015 0.000 0.913 15 R CA -0.392 55.685 56.100 -0.037 0.000 1.075 15 R CB -0.284 29.991 30.300 -0.041 0.000 1.087 15 R HN 0.308 nan 8.270 nan 0.000 0.515 16 L N 0.165 121.388 121.223 0.001 0.000 2.514 16 L HA -0.025 4.315 4.340 -0.001 0.000 0.280 16 L C 1.572 178.472 176.870 0.050 0.000 1.223 16 L CA 1.242 56.101 54.840 0.033 0.000 0.864 16 L CB 0.361 42.464 42.059 0.073 0.000 1.118 16 L HN 0.484 nan 8.230 nan 0.000 0.494 17 G N 2.306 111.144 108.800 0.063 0.000 2.659 17 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.212 17 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.212 17 G C 1.204 176.138 174.900 0.057 0.000 1.226 17 G CA 0.318 45.452 45.100 0.057 0.000 0.739 17 G HN 0.589 nan 8.290 nan 0.000 0.528 18 R N 1.084 121.613 120.500 0.048 0.000 2.090 18 R HA 0.162 4.502 4.340 -0.001 0.000 0.219 18 R C 1.550 177.887 176.300 0.062 0.000 1.100 18 R CA 0.621 56.749 56.100 0.046 0.000 0.991 18 R CB -0.104 30.215 30.300 0.031 0.000 0.893 18 R HN 0.610 nan 8.270 nan 0.000 0.443 19 R N 2.513 123.051 120.500 0.063 0.000 2.421 19 R HA 0.017 4.356 4.340 -0.001 0.000 0.305 19 R C -0.850 175.567 176.300 0.194 0.000 1.039 19 R CA 0.027 56.180 56.100 0.089 0.000 1.003 19 R CB -0.049 30.264 30.300 0.021 0.000 0.959 19 R HN 0.114 nan 8.270 nan 0.000 0.427 20 E N 2.378 122.687 120.200 0.181 0.000 2.023 20 E HA -0.196 4.154 4.350 -0.001 0.000 0.164 20 E C -1.748 174.958 176.600 0.178 0.000 1.456 20 E CA -0.115 56.395 56.400 0.182 0.000 0.617 20 E CB -0.528 29.302 29.700 0.218 0.000 1.042 20 E HN 0.657 nan 8.360 nan 0.000 0.301 21 P HA -0.186 nan 4.420 nan 0.000 0.218 21 P C 1.182 178.518 177.300 0.060 0.000 1.149 21 P CA 1.557 64.719 63.100 0.104 0.000 0.817 21 P CB 0.205 31.948 31.700 0.072 0.000 0.785 22 A N -1.186 121.651 122.820 0.029 0.000 2.239 22 A HA -0.001 4.318 4.320 -0.001 0.000 0.209 22 A C 1.886 179.439 177.584 -0.051 0.000 1.171 22 A CA 1.161 53.195 52.037 -0.005 0.000 0.768 22 A CB -1.001 17.995 19.000 -0.007 0.000 0.790 22 A HN 0.093 nan 8.150 nan 0.000 0.478 23 V N -3.017 116.841 119.914 -0.093 0.000 2.911 23 V HA 0.033 4.153 4.120 -0.001 0.000 0.237 23 V C 1.589 177.487 176.094 -0.327 0.000 1.156 23 V CA 0.815 62.945 62.300 -0.283 0.000 1.180 23 V CB -0.589 30.943 31.823 -0.486 0.000 0.932 23 V HN 0.549 nan 8.190 nan 0.000 0.483 24 Y N 0.960 121.285 120.300 0.043 0.000 2.442 24 Y HA 0.604 5.154 4.550 -0.001 0.000 0.250 24 Y C 1.303 177.238 175.900 0.058 0.000 1.113 24 Y CA 0.281 58.416 58.100 0.059 0.000 1.273 24 Y CB 0.495 38.997 38.460 0.071 0.000 1.138 24 Y HN 0.348 nan 8.280 nan 0.000 0.522 25 G N -0.283 108.613 108.800 0.160 0.000 2.661 25 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.685 25 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.685 25 G C 0.717 175.680 174.900 0.104 0.000 1.298 25 G CA -0.485 44.681 45.100 0.110 0.000 0.855 25 G HN 0.442 nan 8.290 nan 0.000 0.560 26 G N -1.013 107.830 108.800 0.071 0.000 3.088 26 G HA2 0.417 4.377 3.960 -0.001 0.000 0.217 26 G HA3 0.417 4.377 3.960 -0.001 0.000 0.217 26 G C 0.781 175.710 174.900 0.049 0.000 1.159 26 G CA 1.279 46.413 45.100 0.057 0.000 0.760 26 G HN 1.100 nan 8.290 nan 0.000 0.550 27 T N 2.207 116.791 114.554 0.051 0.000 2.834 27 T HA 0.369 4.719 4.350 -0.001 0.000 0.298 27 T C 0.970 175.689 174.700 0.033 0.000 0.966 27 T CA 0.106 62.225 62.100 0.032 0.000 1.141 27 T CB 1.074 69.957 68.868 0.025 0.000 0.905 27 T HN 0.327 nan 8.240 nan 0.000 0.535 28 T N 0.496 115.063 114.554 0.021 0.000 2.788 28 T HA 0.108 4.457 4.350 -0.001 0.000 0.287 28 T C 1.276 175.990 174.700 0.023 0.000 1.007 28 T CA -0.595 61.526 62.100 0.034 0.000 1.005 28 T CB 0.664 69.550 68.868 0.030 0.000 1.012 28 T HN 0.688 nan 8.240 nan 0.000 0.530 29 H N 0.222 119.268 119.070 -0.040 0.000 2.389 29 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 29 H C 1.242 176.527 175.328 -0.072 0.000 1.081 29 H CA 1.943 57.950 56.048 -0.067 0.000 1.345 29 H CB -0.079 29.647 29.762 -0.060 0.000 1.393 29 H HN 0.690 nan 8.280 nan 0.000 0.520 30 D N 0.605 121.018 120.400 0.022 0.000 2.123 30 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 30 D C 2.143 178.395 176.300 -0.081 0.000 0.992 30 D CA 1.109 55.095 54.000 -0.023 0.000 0.833 30 D CB -0.201 40.605 40.800 0.009 0.000 0.954 30 D HN 0.562 nan 8.370 nan 0.000 0.455 31 E N -0.286 119.873 120.200 -0.069 0.000 2.106 31 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 31 E C 1.995 178.523 176.600 -0.121 0.000 0.984 31 E CA 0.234 56.590 56.400 -0.072 0.000 0.806 31 E CB -0.047 29.628 29.700 -0.041 0.000 0.750 31 E HN 0.130 nan 8.360 nan 0.000 0.458 32 L N 0.649 121.756 121.223 -0.194 0.000 2.046 32 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 32 L C 2.162 178.844 176.870 -0.314 0.000 1.077 32 L CA 1.367 56.035 54.840 -0.287 0.000 0.747 32 L CB -0.332 41.462 42.059 -0.441 0.000 0.896 32 L HN -0.057 nan 8.230 nan 0.000 0.432 33 V N 0.247 119.958 119.914 -0.338 0.000 2.287 33 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 33 V C 2.820 178.822 176.094 -0.154 0.000 1.053 33 V CA 1.796 63.945 62.300 -0.252 0.000 1.027 33 V CB -1.448 30.257 31.823 -0.197 0.000 0.646 33 V HN 0.631 nan 8.190 nan 0.000 0.447 34 A N -0.519 122.229 122.820 -0.119 0.000 1.902 34 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 34 A C 2.219 179.760 177.584 -0.071 0.000 1.181 34 A CA 1.724 53.713 52.037 -0.079 0.000 0.623 34 A CB -0.510 18.455 19.000 -0.059 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.443 35 L N -0.653 120.521 121.223 -0.081 0.000 2.046 35 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 35 L C 2.462 179.298 176.870 -0.057 0.000 1.077 35 L CA 1.258 56.062 54.840 -0.060 0.000 0.747 35 L CB -0.442 41.582 42.059 -0.058 0.000 0.896 35 L HN 0.374 nan 8.230 nan 0.000 0.432 36 I N -0.423 120.094 120.570 -0.088 0.000 2.226 36 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 36 I C 2.364 178.450 176.117 -0.052 0.000 1.100 36 I CA 1.329 62.587 61.300 -0.071 0.000 1.374 36 I CB -0.230 37.700 38.000 -0.118 0.000 1.057 36 I HN 0.272 nan 8.210 nan 0.000 0.413 37 E N 0.473 120.636 120.200 -0.062 0.000 2.150 37 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 37 E C 2.617 179.197 176.600 -0.033 0.000 0.985 37 E CA 1.294 57.665 56.400 -0.047 0.000 0.814 37 E CB -0.142 29.527 29.700 -0.052 0.000 0.752 37 E HN 0.494 nan 8.360 nan 0.000 0.466 38 R N 1.118 121.599 120.500 -0.031 0.000 2.090 38 R HA -0.103 4.237 4.340 -0.001 0.000 0.228 38 R C 1.905 178.197 176.300 -0.014 0.000 1.110 38 R CA 1.720 57.807 56.100 -0.021 0.000 0.973 38 R CB -0.915 29.373 30.300 -0.021 0.000 0.869 38 R HN 0.079 nan 8.270 nan 0.000 0.440 39 E N 0.059 120.252 120.200 -0.012 0.000 2.107 39 E HA 0.085 4.434 4.350 -0.001 0.000 0.191 39 E C 2.255 178.855 176.600 -0.000 0.000 0.982 39 E CA 1.312 57.711 56.400 -0.001 0.000 0.809 39 E CB -0.250 29.455 29.700 0.008 0.000 0.756 39 E HN 0.551 nan 8.360 nan 0.000 0.459 40 A N 0.789 123.605 122.820 -0.006 0.000 1.902 40 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 40 A C 2.421 180.000 177.584 -0.008 0.000 1.181 40 A CA 1.967 54.001 52.037 -0.006 0.000 0.623 40 A CB -1.005 17.987 19.000 -0.013 0.000 0.818 40 A HN 0.367 nan 8.150 nan 0.000 0.443 41 A N -0.258 122.555 122.820 -0.011 0.000 1.902 41 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 41 A C 1.919 179.498 177.584 -0.008 0.000 1.181 41 A CA 1.652 53.682 52.037 -0.011 0.000 0.623 41 A CB -0.532 18.460 19.000 -0.013 0.000 0.818 41 A HN 0.642 nan 8.150 nan 0.000 0.443 42 E N -0.437 119.759 120.200 -0.007 0.000 2.110 42 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 42 E C 1.591 178.188 176.600 -0.005 0.000 0.988 42 E CA 1.030 57.426 56.400 -0.005 0.000 0.804 42 E CB -0.210 29.488 29.700 -0.003 0.000 0.745 42 E HN 0.622 nan 8.360 nan 0.000 0.458 43 L N -0.569 120.653 121.223 -0.003 0.000 2.554 43 L HA 0.122 4.462 4.340 -0.001 0.000 0.226 43 L C 1.263 178.129 176.870 -0.007 0.000 1.137 43 L CA 0.343 55.181 54.840 -0.004 0.000 0.863 43 L CB 0.177 42.237 42.059 0.003 0.000 0.985 43 L HN 0.253 nan 8.230 nan 0.000 0.451 44 G N 0.444 109.240 108.800 -0.008 0.000 2.160 44 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 44 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 44 G C -0.001 174.894 174.900 -0.008 0.000 1.022 44 G CA 0.064 45.158 45.100 -0.009 0.000 0.741 44 G HN 0.231 nan 8.290 nan 0.000 0.508 45 L N -1.162 120.057 121.223 -0.007 0.000 2.298 45 L HA 0.829 5.169 4.340 -0.001 0.000 0.268 45 L C 0.346 177.210 176.870 -0.010 0.000 1.010 45 L CA -1.208 53.628 54.840 -0.006 0.000 0.812 45 L CB 1.827 43.886 42.059 -0.000 0.000 1.331 45 L HN 0.018 nan 8.230 nan 0.000 0.450 46 K N 0.482 120.875 120.400 -0.012 0.000 2.413 46 K HA 0.789 5.108 4.320 -0.001 0.000 0.257 46 K C -1.004 175.582 176.600 -0.023 0.000 0.946 46 K CA -0.387 55.889 56.287 -0.018 0.000 0.823 46 K CB 1.309 33.798 32.500 -0.018 0.000 1.109 46 K HN 0.697 nan 8.250 nan 0.000 0.427 47 A N 3.350 126.151 122.820 -0.032 0.000 2.287 47 A HA 0.653 4.972 4.320 -0.001 0.000 0.317 47 A C -0.689 176.856 177.584 -0.065 0.000 1.220 47 A CA -0.610 51.401 52.037 -0.042 0.000 0.835 47 A CB 1.229 20.206 19.000 -0.038 0.000 1.180 47 A HN 0.659 nan 8.150 nan 0.000 0.500 48 V N 4.002 123.867 119.914 -0.083 0.000 2.328 48 V HA 0.324 4.444 4.120 -0.001 0.000 0.278 48 V C -0.191 175.806 176.094 -0.162 0.000 1.021 48 V CA -0.443 61.784 62.300 -0.122 0.000 0.838 48 V CB 1.101 32.843 31.823 -0.136 0.000 0.999 48 V HN 0.605 nan 8.190 nan 0.000 0.447 49 V N 6.434 126.250 119.914 -0.164 0.000 2.394 49 V HA 0.595 4.714 4.120 -0.001 0.000 0.282 49 V C 0.140 176.108 176.094 -0.210 0.000 1.031 49 V CA -0.600 61.596 62.300 -0.173 0.000 0.881 49 V CB 1.392 33.115 31.823 -0.166 0.000 0.982 49 V HN 0.838 nan 8.190 nan 0.000 0.451 50 R N 3.006 123.330 120.500 -0.292 0.000 2.725 50 R HA 0.585 4.924 4.340 -0.001 0.000 0.277 50 R C -1.232 174.969 176.300 -0.166 0.000 0.987 50 R CA -0.747 55.093 56.100 -0.433 0.000 0.901 50 R CB 2.471 32.001 30.300 -1.284 0.000 1.207 50 R HN 0.632 nan 8.270 nan 0.000 0.463 51 Q N 1.638 121.460 119.800 0.037 0.000 2.347 51 Q HA 0.500 4.839 4.340 -0.001 0.000 0.271 51 Q C -1.676 174.492 176.000 0.280 0.000 1.064 51 Q CA -0.248 55.624 55.803 0.115 0.000 0.800 51 Q CB 2.540 31.121 28.738 -0.262 0.000 1.304 51 Q HN 0.603 nan 8.270 nan 0.000 0.438 52 S N 2.307 118.155 115.700 0.247 0.000 2.541 52 S HA 0.357 4.827 4.470 -0.001 0.000 0.271 52 S C -0.708 173.897 174.600 0.008 0.000 1.133 52 S CA -0.461 57.794 58.200 0.091 0.000 0.876 52 S CB 1.140 64.299 63.200 -0.069 0.000 1.105 52 S HN 0.586 nan 8.310 nan 0.000 0.470 53 D N 1.595 121.978 120.400 -0.029 0.000 2.349 53 D HA 0.140 4.779 4.640 -0.001 0.000 0.215 53 D C 0.415 176.685 176.300 -0.050 0.000 1.016 53 D CA 0.554 54.533 54.000 -0.035 0.000 0.870 53 D CB 0.439 41.218 40.800 -0.034 0.000 0.917 53 D HN 0.339 nan 8.370 nan 0.000 0.524 54 S N 0.246 115.896 115.700 -0.083 0.000 2.457 54 S HA 0.102 4.571 4.470 -0.001 0.000 0.289 54 S C 1.109 175.633 174.600 -0.126 0.000 1.163 54 S CA -0.638 57.498 58.200 -0.106 0.000 1.078 54 S CB 1.819 64.937 63.200 -0.137 0.000 0.987 54 S HN 0.042 nan 8.310 nan 0.000 0.482 55 E N 4.155 124.298 120.200 -0.096 0.000 2.085 55 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 55 E C 2.003 178.521 176.600 -0.136 0.000 0.994 55 E CA 1.390 57.734 56.400 -0.094 0.000 0.801 55 E CB -0.294 29.367 29.700 -0.065 0.000 0.743 55 E HN 0.874 nan 8.360 nan 0.000 0.453 56 A N 0.741 123.478 122.820 -0.138 0.000 1.908 56 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 56 A C 2.122 179.555 177.584 -0.253 0.000 1.181 56 A CA 1.878 53.824 52.037 -0.153 0.000 0.627 56 A CB -0.663 18.267 19.000 -0.116 0.000 0.818 56 A HN 0.305 nan 8.150 nan 0.000 0.445 57 Q N 0.002 119.593 119.800 -0.349 0.000 2.119 57 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 57 Q C 1.812 177.318 176.000 -0.823 0.000 0.972 57 Q CA 1.666 57.082 55.803 -0.644 0.000 0.847 57 Q CB -0.518 27.789 28.738 -0.718 0.000 0.903 57 Q HN 0.671 nan 8.270 nan 0.000 0.433 58 L N -0.507 120.438 121.223 -0.464 0.000 2.056 58 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 58 L C 2.310 179.078 176.870 -0.171 0.000 1.078 58 L CA 0.830 55.559 54.840 -0.186 0.000 0.749 58 L CB -0.522 41.508 42.059 -0.049 0.000 0.901 58 L HN 0.243 nan 8.230 nan 0.000 0.433 59 L N -0.189 120.877 121.223 -0.262 0.000 2.046 59 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 59 L C 2.292 178.739 176.870 -0.705 0.000 1.077 59 L CA 1.466 56.054 54.840 -0.420 0.000 0.747 59 L CB -0.567 41.307 42.059 -0.309 0.000 0.896 59 L HN 0.290 nan 8.230 nan 0.000 0.432 60 D N -0.747 119.410 120.400 -0.407 0.000 2.117 60 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 60 D C 1.998 178.285 176.300 -0.021 0.000 0.987 60 D CA 1.186 55.077 54.000 -0.181 0.000 0.829 60 D CB -0.012 40.682 40.800 -0.176 0.000 0.961 60 D HN 0.202 nan 8.370 nan 0.000 0.460 61 W N 0.620 121.865 121.300 -0.091 0.000 2.388 61 W HA -0.029 4.630 4.660 -0.001 0.000 0.294 61 W C 2.124 178.612 176.519 -0.053 0.000 1.212 61 W CA 0.113 57.429 57.345 -0.048 0.000 1.271 61 W CB -0.784 28.653 29.460 -0.039 0.000 1.126 61 W HN 0.103 nan 8.180 nan 0.000 0.535 62 I N -0.506 120.122 120.570 0.097 0.000 2.252 62 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 62 I C 2.052 178.213 176.117 0.074 0.000 1.102 62 I CA 1.569 62.888 61.300 0.033 0.000 1.385 62 I CB -1.664 36.306 38.000 -0.050 0.000 1.064 62 I HN 0.147 nan 8.210 nan 0.000 0.414 63 H N 0.568 119.683 119.070 0.075 0.000 2.319 63 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 63 H C 2.356 177.721 175.328 0.062 0.000 1.092 63 H CA 1.387 57.467 56.048 0.052 0.000 1.302 63 H CB -0.014 29.768 29.762 0.034 0.000 1.373 63 H HN 0.421 nan 8.280 nan 0.000 0.497 64 Q N 0.264 120.192 119.800 0.212 0.000 2.084 64 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 64 Q C 2.661 178.727 176.000 0.109 0.000 0.978 64 Q CA 1.017 56.911 55.803 0.151 0.000 0.844 64 Q CB -0.063 28.777 28.738 0.169 0.000 0.898 64 Q HN 0.492 nan 8.270 nan 0.000 0.426 65 A N 0.879 123.763 122.820 0.107 0.000 2.015 65 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 65 A C 2.216 179.841 177.584 0.068 0.000 1.163 65 A CA 1.455 53.535 52.037 0.072 0.000 0.646 65 A CB -0.537 18.502 19.000 0.065 0.000 0.806 65 A HN 0.391 nan 8.150 nan 0.000 0.448 66 A N -0.081 122.790 122.820 0.085 0.000 1.897 66 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 66 A C 1.734 179.354 177.584 0.059 0.000 1.181 66 A CA 1.595 53.676 52.037 0.074 0.000 0.620 66 A CB -0.400 18.656 19.000 0.094 0.000 0.821 66 A HN 0.413 nan 8.150 nan 0.000 0.443 67 D N 0.130 120.569 120.400 0.065 0.000 2.178 67 D HA 0.004 4.644 4.640 -0.001 0.000 0.202 67 D C 1.854 178.178 176.300 0.039 0.000 0.974 67 D CA 1.451 55.480 54.000 0.048 0.000 0.841 67 D CB -0.175 40.655 40.800 0.050 0.000 0.953 67 D HN 0.433 nan 8.370 nan 0.000 0.478 68 A N -0.028 122.817 122.820 0.043 0.000 2.275 68 A HA 0.502 4.822 4.320 -0.001 0.000 0.212 68 A C 1.291 178.892 177.584 0.028 0.000 1.201 68 A CA 0.877 52.933 52.037 0.033 0.000 0.843 68 A CB 0.035 19.054 19.000 0.032 0.000 0.873 68 A HN 0.162 nan 8.150 nan 0.000 0.492 69 A N -0.027 122.813 122.820 0.032 0.000 2.822 69 A HA -0.194 4.126 4.320 -0.001 0.000 0.287 69 A C -0.058 177.542 177.584 0.027 0.000 1.479 69 A CA 1.286 53.340 52.037 0.029 0.000 0.779 69 A CB -2.322 16.693 19.000 0.024 0.000 1.022 69 A HN 0.669 nan 8.150 nan 0.000 0.532 70 E N 0.793 121.010 120.200 0.028 0.000 2.216 70 E HA 0.481 4.830 4.350 -0.001 0.000 0.279 70 E C -2.218 174.398 176.600 0.028 0.000 0.997 70 E CA -2.172 54.242 56.400 0.024 0.000 0.817 70 E CB 1.108 30.819 29.700 0.017 0.000 1.096 70 E HN 0.433 nan 8.360 nan 0.000 0.393 71 P HA -0.013 nan 4.420 nan 0.000 0.269 71 P C -0.665 176.655 177.300 0.033 0.000 1.215 71 P CA -0.071 63.052 63.100 0.038 0.000 0.780 71 P CB 0.683 32.412 31.700 0.049 0.000 0.898 72 V N 3.579 123.515 119.914 0.036 0.000 2.531 72 V HA 0.353 4.472 4.120 -0.001 0.000 0.301 72 V C 0.333 176.444 176.094 0.028 0.000 1.034 72 V CA -0.553 61.765 62.300 0.029 0.000 0.865 72 V CB 1.710 33.552 31.823 0.030 0.000 0.995 72 V HN 0.354 nan 8.190 nan 0.000 0.424 73 I N 5.749 126.339 120.570 0.034 0.000 2.307 73 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 73 I C -0.724 175.417 176.117 0.040 0.000 1.021 73 I CA -0.392 60.927 61.300 0.033 0.000 1.224 73 I CB 1.406 39.452 38.000 0.075 0.000 1.376 73 I HN 0.387 nan 8.210 nan 0.000 0.470 74 L N 7.677 128.896 121.223 -0.008 0.000 2.333 74 L HA 0.542 4.881 4.340 -0.001 0.000 0.280 74 L C -0.728 176.100 176.870 -0.070 0.000 1.004 74 L CA -0.144 54.694 54.840 -0.003 0.000 0.820 74 L CB 1.438 43.492 42.059 -0.009 0.000 1.247 74 L HN 0.452 nan 8.230 nan 0.000 0.416 75 N N 3.626 122.324 118.700 -0.002 0.000 2.569 75 N HA 0.451 5.190 4.740 -0.001 0.000 0.254 75 N C 0.157 175.671 175.510 0.006 0.000 1.004 75 N CA 0.151 53.169 53.050 -0.054 0.000 0.904 75 N CB 1.801 40.321 38.487 0.056 0.000 1.165 75 N HN 0.734 nan 8.380 nan 0.000 0.513 76 A N 2.250 125.050 122.820 -0.033 0.000 2.238 76 A HA 0.408 4.728 4.320 -0.001 0.000 0.208 76 A C 1.394 178.989 177.584 0.019 0.000 1.177 76 A CA 0.725 52.762 52.037 0.000 0.000 0.804 76 A CB -0.880 18.108 19.000 -0.019 0.000 0.823 76 A HN 0.946 nan 8.150 nan 0.000 0.482 77 G N -0.674 108.152 108.800 0.044 0.000 2.583 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.292 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.292 77 G C 1.361 176.313 174.900 0.087 0.000 1.203 77 G CA 0.397 45.544 45.100 0.079 0.000 0.987 77 G HN 1.275 nan 8.290 nan 0.000 0.554 78 G N -0.260 108.611 108.800 0.119 0.000 2.448 78 G HA2 0.100 4.059 3.960 -0.001 0.000 0.219 78 G HA3 0.100 4.059 3.960 -0.001 0.000 0.219 78 G C 1.915 176.888 174.900 0.121 0.000 1.127 78 G CA 1.328 46.544 45.100 0.192 0.000 0.766 78 G HN 0.767 nan 8.290 nan 0.000 0.552 79 L N 0.702 121.953 121.223 0.047 0.000 2.265 79 L HA -0.092 4.248 4.340 -0.001 0.000 0.215 79 L C 3.057 179.927 176.870 0.000 0.000 1.117 79 L CA 1.168 56.026 54.840 0.031 0.000 0.782 79 L CB -0.853 41.213 42.059 0.012 0.000 0.914 79 L HN 0.165 nan 8.230 nan 0.000 0.441 80 T N -1.282 113.197 114.554 -0.125 0.000 2.653 80 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 80 T C 1.538 176.127 174.700 -0.186 0.000 1.035 80 T CA 1.610 63.572 62.100 -0.229 0.000 1.154 80 T CB -0.352 68.271 68.868 -0.410 0.000 0.862 80 T HN 0.484 nan 8.240 nan 0.000 0.441 81 H N 0.061 119.232 119.070 0.168 0.000 2.539 81 H HA 0.228 4.784 4.556 -0.001 0.000 0.269 81 H C 2.234 177.773 175.328 0.352 0.000 0.980 81 H CA 1.404 57.560 56.048 0.180 0.000 1.152 81 H CB 0.013 29.892 29.762 0.194 0.000 1.407 81 H HN 0.579 nan 8.280 nan 0.000 0.564 82 T N -3.159 111.638 114.554 0.405 0.000 3.028 82 T HA 0.075 4.425 4.350 -0.001 0.000 0.250 82 T C 1.074 175.842 174.700 0.114 0.000 0.979 82 T CA -0.164 62.126 62.100 0.316 0.000 1.004 82 T CB 0.003 68.972 68.868 0.168 0.000 1.120 82 T HN 0.050 nan 8.240 nan 0.000 0.482 83 S N 1.229 116.958 115.700 0.049 0.000 2.430 83 S HA 0.456 4.925 4.470 -0.001 0.000 0.289 83 S C 1.080 175.520 174.600 -0.266 0.000 1.143 83 S CA -0.632 57.508 58.200 -0.099 0.000 1.067 83 S CB 0.784 63.962 63.200 -0.038 0.000 0.964 83 S HN 0.245 nan 8.310 nan 0.000 0.485 84 V N 5.876 125.554 119.914 -0.395 0.000 2.488 84 V HA -0.027 4.093 4.120 -0.001 0.000 0.246 84 V C 2.637 178.638 176.094 -0.155 0.000 1.046 84 V CA 1.813 63.890 62.300 -0.373 0.000 1.053 84 V CB -1.108 30.498 31.823 -0.362 0.000 0.679 84 V HN 0.938 nan 8.190 nan 0.000 0.458 85 A N -0.010 122.741 122.820 -0.114 0.000 1.940 85 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 85 A C 2.156 179.718 177.584 -0.037 0.000 1.176 85 A CA 2.084 54.087 52.037 -0.057 0.000 0.631 85 A CB -0.518 18.453 19.000 -0.048 0.000 0.814 85 A HN 0.436 nan 8.150 nan 0.000 0.446 86 L N -0.258 120.937 121.223 -0.047 0.000 2.056 86 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 86 L C 2.502 179.366 176.870 -0.010 0.000 1.078 86 L CA 2.200 57.021 54.840 -0.031 0.000 0.749 86 L CB -0.598 41.446 42.059 -0.025 0.000 0.901 86 L HN 0.498 nan 8.230 nan 0.000 0.433 87 R N -0.493 120.004 120.500 -0.005 0.000 2.083 87 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 87 R C 1.782 178.096 176.300 0.022 0.000 1.137 87 R CA 2.068 58.181 56.100 0.023 0.000 0.951 87 R CB -0.423 29.905 30.300 0.046 0.000 0.851 87 R HN 0.389 nan 8.270 nan 0.000 0.434 88 D N 0.214 120.620 120.400 0.010 0.000 2.178 88 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 88 D C 1.697 178.026 176.300 0.048 0.000 0.980 88 D CA 1.415 55.430 54.000 0.024 0.000 0.842 88 D CB -0.188 40.620 40.800 0.013 0.000 0.948 88 D HN 0.426 nan 8.370 nan 0.000 0.472 89 A N 0.198 123.048 122.820 0.051 0.000 1.873 89 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 89 A C 2.469 180.091 177.584 0.063 0.000 1.186 89 A CA 1.074 53.160 52.037 0.081 0.000 0.616 89 A CB -0.841 18.162 19.000 0.004 0.000 0.823 89 A HN 0.342 nan 8.150 nan 0.000 0.442 90 C N -0.821 118.500 119.300 0.036 0.000 2.432 90 C HA 0.132 4.592 4.460 -0.001 0.000 0.280 90 C C 3.193 178.206 174.990 0.039 0.000 1.353 90 C CA 0.507 59.545 59.018 0.034 0.000 1.766 90 C CB -1.297 26.456 27.740 0.023 0.000 1.924 90 C HN 0.686 nan 8.230 nan 0.000 0.509 91 A N 0.015 122.859 122.820 0.040 0.000 2.070 91 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 91 A C 2.082 179.690 177.584 0.040 0.000 1.159 91 A CA 1.496 53.556 52.037 0.038 0.000 0.656 91 A CB -0.544 18.479 19.000 0.037 0.000 0.800 91 A HN 0.721 nan 8.150 nan 0.000 0.453 92 E N -0.582 119.648 120.200 0.051 0.000 2.358 92 E HA 0.037 4.386 4.350 -0.001 0.000 0.195 92 E C -0.262 176.368 176.600 0.050 0.000 1.010 92 E CA -0.267 56.164 56.400 0.053 0.000 0.856 92 E CB -0.118 29.626 29.700 0.073 0.000 0.795 92 E HN 0.626 nan 8.360 nan 0.000 0.504 93 L N 1.456 122.708 121.223 0.049 0.000 2.462 93 L HA 0.001 4.341 4.340 -0.001 0.000 0.272 93 L C 1.520 178.411 176.870 0.036 0.000 1.166 93 L CA -0.261 54.605 54.840 0.045 0.000 0.880 93 L CB 1.175 43.260 42.059 0.042 0.000 1.142 93 L HN 0.080 nan 8.230 nan 0.000 0.473 94 S N 1.561 117.281 115.700 0.034 0.000 2.456 94 S HA 0.155 4.625 4.470 -0.001 0.000 0.224 94 S C 0.910 175.527 174.600 0.028 0.000 1.035 94 S CA 0.091 58.307 58.200 0.028 0.000 0.940 94 S CB 0.171 63.387 63.200 0.025 0.000 0.799 94 S HN 0.642 nan 8.310 nan 0.000 0.508 95 A N 3.009 125.848 122.820 0.031 0.000 2.332 95 A HA 0.646 4.965 4.320 -0.001 0.000 0.258 95 A C -2.509 175.097 177.584 0.037 0.000 1.087 95 A CA -1.587 50.469 52.037 0.032 0.000 0.802 95 A CB -0.563 18.456 19.000 0.032 0.000 1.042 95 A HN 0.285 nan 8.150 nan 0.000 0.489 96 P HA 0.287 nan 4.420 nan 0.000 0.268 96 P C -0.930 176.398 177.300 0.047 0.000 1.208 96 P CA 0.019 63.154 63.100 0.057 0.000 0.777 96 P CB 0.345 32.108 31.700 0.106 0.000 0.875 97 L N 3.647 124.887 121.223 0.027 0.000 2.376 97 L HA 0.475 4.814 4.340 -0.001 0.000 0.275 97 L C -1.376 175.479 176.870 -0.024 0.000 0.987 97 L CA -0.358 54.488 54.840 0.008 0.000 0.828 97 L CB 0.907 42.970 42.059 0.006 0.000 1.249 97 L HN 0.122 nan 8.230 nan 0.000 0.409 98 I N 3.907 124.457 120.570 -0.034 0.000 2.362 98 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 98 I C 0.110 176.165 176.117 -0.104 0.000 0.994 98 I CA -0.391 60.857 61.300 -0.086 0.000 1.158 98 I CB 1.333 39.280 38.000 -0.088 0.000 1.315 98 I HN 0.721 nan 8.210 nan 0.000 0.451 99 E N 5.396 125.518 120.200 -0.130 0.000 2.259 99 E HA 0.509 4.859 4.350 -0.001 0.000 0.281 99 E C -1.421 175.016 176.600 -0.271 0.000 1.027 99 E CA -0.413 55.873 56.400 -0.190 0.000 0.838 99 E CB 1.505 31.113 29.700 -0.154 0.000 1.066 99 E HN 0.409 nan 8.360 nan 0.000 0.401 100 V N 5.513 125.185 119.914 -0.402 0.000 2.588 100 V HA 0.289 4.408 4.120 -0.001 0.000 0.304 100 V C -0.769 174.980 176.094 -0.576 0.000 1.042 100 V CA -0.797 61.226 62.300 -0.462 0.000 0.877 100 V CB 1.740 33.179 31.823 -0.640 0.000 0.996 100 V HN 0.703 nan 8.190 nan 0.000 0.425 101 H N 4.786 123.771 119.070 -0.141 0.000 2.547 101 H HA 0.490 5.046 4.556 -0.001 0.000 0.342 101 H C 0.694 176.005 175.328 -0.030 0.000 1.048 101 H CA -0.482 55.536 56.048 -0.051 0.000 1.204 101 H CB 2.511 32.263 29.762 -0.017 0.000 1.493 101 H HN 0.494 nan 8.280 nan 0.000 0.511 102 I N 1.333 122.008 120.570 0.175 0.000 2.163 102 I HA -0.190 3.980 4.170 -0.001 0.000 0.240 102 I C 1.342 177.544 176.117 0.141 0.000 1.081 102 I CA 0.948 62.360 61.300 0.187 0.000 1.353 102 I CB -0.007 38.194 38.000 0.335 0.000 1.054 102 I HN 0.426 nan 8.210 nan 0.000 0.407 103 S N 1.257 117.039 115.700 0.137 0.000 2.603 103 S HA 0.089 4.559 4.470 -0.001 0.000 0.268 103 S C 0.194 174.781 174.600 -0.021 0.000 1.317 103 S CA -0.706 57.475 58.200 -0.032 0.000 1.012 103 S CB 0.849 63.915 63.200 -0.223 0.000 0.926 103 S HN 0.235 nan 8.310 nan 0.000 0.539 104 N N 1.709 120.377 118.700 -0.053 0.000 2.421 104 N HA 0.048 4.787 4.740 -0.001 0.000 0.260 104 N C 0.691 176.133 175.510 -0.114 0.000 1.173 104 N CA -0.087 52.938 53.050 -0.042 0.000 0.960 104 N CB 0.430 38.907 38.487 -0.016 0.000 1.273 104 N HN 0.545 nan 8.380 nan 0.000 0.497 105 V N 4.350 124.139 119.914 -0.209 0.000 2.913 105 V HA -0.124 3.995 4.120 -0.001 0.000 0.260 105 V C 1.356 177.187 176.094 -0.438 0.000 1.098 105 V CA 1.410 63.487 62.300 -0.372 0.000 1.121 105 V CB -0.650 30.842 31.823 -0.551 0.000 0.714 105 V HN 0.709 nan 8.190 nan 0.000 0.487 106 H N -0.987 118.010 119.070 -0.121 0.000 2.553 106 H HA 0.312 4.867 4.556 -0.001 0.000 0.265 106 H C 1.927 177.194 175.328 -0.102 0.000 0.964 106 H CA 0.857 56.841 56.048 -0.107 0.000 1.156 106 H CB 0.288 30.004 29.762 -0.077 0.000 1.411 106 H HN 0.501 nan 8.280 nan 0.000 0.558 107 A N 0.933 123.737 122.820 -0.025 0.000 2.275 107 A HA 0.140 4.460 4.320 -0.001 0.000 0.212 107 A C 1.368 178.894 177.584 -0.096 0.000 1.201 107 A CA -0.117 51.891 52.037 -0.048 0.000 0.843 107 A CB 0.189 19.162 19.000 -0.044 0.000 0.873 107 A HN 0.166 nan 8.150 nan 0.000 0.492 108 R N -0.333 120.078 120.500 -0.149 0.000 3.287 108 R HA 0.467 4.806 4.340 -0.001 0.000 0.221 108 R C -0.718 175.429 176.300 -0.256 0.000 1.684 108 R CA -0.977 55.004 56.100 -0.198 0.000 0.976 108 R CB 0.005 30.163 30.300 -0.236 0.000 2.102 108 R HN 0.185 nan 8.270 nan 0.000 0.541 109 E N 1.682 121.652 120.200 -0.384 0.000 2.437 109 E HA -0.099 4.250 4.350 -0.001 0.000 0.263 109 E C 0.532 176.811 176.600 -0.535 0.000 1.030 109 E CA 0.268 56.362 56.400 -0.511 0.000 0.934 109 E CB 0.445 29.610 29.700 -0.893 0.000 0.943 109 E HN 0.466 nan 8.360 nan 0.000 0.444 110 E N 1.830 121.834 120.200 -0.327 0.000 2.153 110 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 110 E C 1.485 177.981 176.600 -0.172 0.000 0.988 110 E CA 0.966 57.257 56.400 -0.182 0.000 0.811 110 E CB -0.081 29.583 29.700 -0.060 0.000 0.746 110 E HN 0.684 nan 8.360 nan 0.000 0.466 111 F N -0.054 119.833 119.950 -0.106 0.000 2.451 111 F HA 0.028 4.555 4.527 -0.001 0.000 0.299 111 F C 1.786 177.413 175.800 -0.288 0.000 1.101 111 F CA 0.499 58.421 58.000 -0.131 0.000 1.436 111 F CB -0.375 38.563 39.000 -0.102 0.000 1.074 111 F HN -0.165 nan 8.300 nan 0.000 0.553 112 R N 0.558 120.682 120.500 -0.627 0.000 2.275 112 R HA 0.154 4.494 4.340 -0.001 0.000 0.199 112 R C 1.576 177.669 176.300 -0.345 0.000 0.989 112 R CA 0.242 55.902 56.100 -0.734 0.000 1.016 112 R CB -0.199 29.692 30.300 -0.682 0.000 0.918 112 R HN 0.334 nan 8.270 nan 0.000 0.473 113 R N 0.018 120.386 120.500 -0.221 0.000 2.319 113 R HA 0.016 4.356 4.340 -0.001 0.000 0.204 113 R C -0.076 176.268 176.300 0.074 0.000 0.954 113 R CA 0.214 56.250 56.100 -0.107 0.000 1.066 113 R CB -0.087 30.228 30.300 0.025 0.000 0.991 113 R HN 0.148 nan 8.270 nan 0.000 0.486 114 H N -0.517 118.554 119.070 0.001 0.000 2.538 114 H HA 0.370 4.925 4.556 -0.001 0.000 0.353 114 H C -1.301 174.066 175.328 0.066 0.000 1.109 114 H CA -0.718 55.335 56.048 0.008 0.000 1.192 114 H CB 1.833 31.560 29.762 -0.059 0.000 1.555 114 H HN -0.140 nan 8.280 nan 0.000 0.518 115 S N 3.987 119.214 115.700 -0.789 0.000 2.532 115 S HA 0.209 4.678 4.470 -0.001 0.000 0.299 115 S C -0.243 173.916 174.600 -0.736 0.000 1.105 115 S CA -0.598 57.265 58.200 -0.562 0.000 1.018 115 S CB 0.475 63.575 63.200 -0.167 0.000 1.021 115 S HN 0.663 nan 8.310 nan 0.000 0.483 116 Y N 3.522 123.628 120.300 -0.323 0.000 2.516 116 Y HA 0.200 4.750 4.550 -0.001 0.000 0.291 116 Y C 1.644 177.507 175.900 -0.063 0.000 1.131 116 Y CA 0.816 58.851 58.100 -0.108 0.000 1.281 116 Y CB -0.026 38.433 38.460 -0.001 0.000 1.013 116 Y HN 0.589 nan 8.280 nan 0.000 0.554 117 L N -2.138 119.116 121.223 0.052 0.000 2.249 117 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 117 L C 2.321 179.197 176.870 0.010 0.000 1.090 117 L CA 0.516 55.376 54.840 0.032 0.000 0.802 117 L CB -0.498 41.565 42.059 0.006 0.000 0.947 117 L HN -0.028 nan 8.230 nan 0.000 0.453 118 S N 0.644 116.339 115.700 -0.009 0.000 2.365 118 S HA -0.132 4.337 4.470 -0.001 0.000 0.225 118 S C -0.391 174.212 174.600 0.007 0.000 1.039 118 S CA 1.770 59.969 58.200 -0.002 0.000 1.033 118 S CB -1.172 62.029 63.200 0.002 0.000 0.887 118 S HN 0.299 nan 8.310 nan 0.000 0.447 119 P HA -0.035 nan 4.420 nan 0.000 0.218 119 P C 1.272 178.589 177.300 0.028 0.000 1.148 119 P CA 0.853 63.972 63.100 0.031 0.000 0.822 119 P CB -0.221 31.512 31.700 0.055 0.000 0.784 120 I N -4.931 115.658 120.570 0.031 0.000 3.860 120 I HA 0.316 4.486 4.170 -0.001 0.000 0.319 120 I C 0.950 177.075 176.117 0.014 0.000 1.279 120 I CA -0.602 60.715 61.300 0.028 0.000 1.220 120 I CB -1.065 36.958 38.000 0.038 0.000 1.027 120 I HN -0.253 nan 8.210 nan 0.000 0.428 121 A N 0.942 123.764 122.820 0.003 0.000 2.332 121 A HA 0.479 4.799 4.320 -0.001 0.000 0.258 121 A C 1.397 178.968 177.584 -0.022 0.000 1.087 121 A CA 0.323 52.352 52.037 -0.013 0.000 0.802 121 A CB 0.031 19.014 19.000 -0.029 0.000 1.042 121 A HN 0.345 nan 8.150 nan 0.000 0.489 122 T N 0.536 115.070 114.554 -0.034 0.000 2.732 122 T HA 0.294 4.644 4.350 -0.001 0.000 0.261 122 T C 0.991 175.632 174.700 -0.098 0.000 1.040 122 T CA 1.350 63.422 62.100 -0.046 0.000 1.145 122 T CB -0.223 68.629 68.868 -0.027 0.000 0.866 122 T HN 1.153 nan 8.240 nan 0.000 0.427 123 G N -0.211 108.503 108.800 -0.144 0.000 2.695 123 G HA2 0.575 4.534 3.960 -0.001 0.000 0.290 123 G HA3 0.575 4.534 3.960 -0.001 0.000 0.290 123 G C -2.004 172.814 174.900 -0.137 0.000 1.410 123 G CA -0.565 44.427 45.100 -0.180 0.000 0.844 123 G HN 0.163 nan 8.290 nan 0.000 0.478 124 V N 0.749 120.598 119.914 -0.109 0.000 2.623 124 V HA 0.491 4.610 4.120 -0.001 0.000 0.304 124 V C -0.588 175.473 176.094 -0.055 0.000 1.054 124 V CA -0.495 61.766 62.300 -0.065 0.000 0.882 124 V CB 1.608 33.434 31.823 0.004 0.000 1.002 124 V HN 0.652 nan 8.190 nan 0.000 0.424 125 I N 4.753 125.282 120.570 -0.069 0.000 2.389 125 I HA 0.629 4.798 4.170 -0.001 0.000 0.288 125 I C -0.840 175.278 176.117 0.001 0.000 0.999 125 I CA -0.810 60.459 61.300 -0.051 0.000 1.129 125 I CB 2.028 39.970 38.000 -0.096 0.000 1.288 125 I HN 0.289 nan 8.210 nan 0.000 0.444 126 V N 4.508 124.453 119.914 0.052 0.000 2.588 126 V HA 0.608 4.727 4.120 -0.001 0.000 0.304 126 V C 0.745 176.877 176.094 0.063 0.000 1.042 126 V CA -0.208 62.155 62.300 0.105 0.000 0.877 126 V CB 1.521 33.435 31.823 0.152 0.000 0.996 126 V HN 1.035 nan 8.190 nan 0.000 0.425 127 G N 3.794 112.629 108.800 0.057 0.000 2.148 127 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 127 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 127 G C 0.341 175.256 174.900 0.026 0.000 0.981 127 G CA 0.481 45.602 45.100 0.034 0.000 0.670 127 G HN 0.677 nan 8.290 nan 0.000 0.528 128 L N 0.317 121.554 121.223 0.023 0.000 2.700 128 L HA 0.455 4.795 4.340 -0.001 0.000 0.234 128 L C 1.893 178.785 176.870 0.037 0.000 1.156 128 L CA 0.301 55.154 54.840 0.022 0.000 0.946 128 L CB -0.407 41.659 42.059 0.011 0.000 1.216 128 L HN 0.907 nan 8.230 nan 0.000 0.493 129 G N 0.907 109.739 108.800 0.053 0.000 2.552 129 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.265 129 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.265 129 G C 0.466 175.443 174.900 0.129 0.000 1.234 129 G CA 0.159 45.313 45.100 0.090 0.000 0.944 129 G HN 0.034 nan 8.290 nan 0.000 0.568 130 I N 0.897 121.563 120.570 0.161 0.000 2.493 130 I HA -0.043 4.126 4.170 -0.001 0.000 0.254 130 I C 2.763 179.016 176.117 0.226 0.000 1.160 130 I CA 2.302 63.746 61.300 0.241 0.000 1.445 130 I CB -0.354 37.730 38.000 0.139 0.000 1.086 130 I HN 0.614 nan 8.210 nan 0.000 0.433 131 Q N 0.676 120.549 119.800 0.122 0.000 2.181 131 Q HA -0.152 4.188 4.340 -0.001 0.000 0.205 131 Q C 2.302 178.345 176.000 0.072 0.000 0.980 131 Q CA 1.928 57.783 55.803 0.087 0.000 0.862 131 Q CB -0.764 28.007 28.738 0.054 0.000 0.905 131 Q HN 0.497 nan 8.270 nan 0.000 0.429 132 G N -0.750 108.067 108.800 0.028 0.000 2.505 132 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 132 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 132 G C 0.919 175.764 174.900 -0.092 0.000 1.145 132 G CA 1.206 46.262 45.100 -0.072 0.000 0.761 132 G HN 0.505 nan 8.290 nan 0.000 0.571 133 Y N 0.545 120.845 120.300 -0.000 0.000 2.181 133 Y HA -0.027 4.523 4.550 -0.001 0.000 0.288 133 Y C 2.833 178.733 175.900 -0.000 0.000 1.146 133 Y CA 1.028 59.123 58.100 -0.009 0.000 1.164 133 Y CB -0.271 38.177 38.460 -0.021 0.000 0.982 133 Y HN 0.085 nan 8.280 nan 0.000 0.515 134 L N -0.783 120.540 121.223 0.168 0.000 2.109 134 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 134 L C 2.109 179.026 176.870 0.078 0.000 1.086 134 L CA 0.911 55.810 54.840 0.099 0.000 0.760 134 L CB -0.663 41.441 42.059 0.074 0.000 0.910 134 L HN 0.278 nan 8.230 nan 0.000 0.437 135 L N -0.006 121.256 121.223 0.066 0.000 2.093 135 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 135 L C 2.907 179.826 176.870 0.081 0.000 1.085 135 L CA 0.994 55.871 54.840 0.061 0.000 0.755 135 L CB -0.723 41.357 42.059 0.034 0.000 0.904 135 L HN 0.227 nan 8.230 nan 0.000 0.435 136 A N 0.109 122.964 122.820 0.058 0.000 1.930 136 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 136 A C 2.284 179.949 177.584 0.135 0.000 1.175 136 A CA 1.176 53.256 52.037 0.071 0.000 0.627 136 A CB -0.560 18.445 19.000 0.010 0.000 0.815 136 A HN 0.326 nan 8.150 nan 0.000 0.443 137 L N -1.157 120.131 121.223 0.109 0.000 2.017 137 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 137 L C 2.843 179.772 176.870 0.099 0.000 1.073 137 L CA 1.894 56.791 54.840 0.095 0.000 0.745 137 L CB -0.393 41.707 42.059 0.068 0.000 0.894 137 L HN 0.455 nan 8.230 nan 0.000 0.432 138 R N -1.033 119.528 120.500 0.101 0.000 2.096 138 R HA -0.241 4.098 4.340 -0.001 0.000 0.235 138 R C 2.430 178.801 176.300 0.119 0.000 1.127 138 R CA 1.564 57.716 56.100 0.086 0.000 0.968 138 R CB -0.403 29.942 30.300 0.075 0.000 0.861 138 R HN 0.289 nan 8.270 nan 0.000 0.440 139 Y N 1.040 121.380 120.300 0.067 0.000 2.128 139 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 139 Y C 1.765 177.771 175.900 0.177 0.000 1.154 139 Y CA 1.860 60.034 58.100 0.124 0.000 1.149 139 Y CB -0.227 38.281 38.460 0.079 0.000 0.976 139 Y HN 0.035 nan 8.280 nan 0.000 0.505 140 L N -0.394 120.928 121.223 0.165 0.000 2.141 140 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 140 L C 2.739 179.615 176.870 0.010 0.000 1.094 140 L CA 0.937 55.820 54.840 0.071 0.000 0.763 140 L CB -0.846 41.287 42.059 0.123 0.000 0.908 140 L HN 0.348 nan 8.230 nan 0.000 0.437 141 A N -0.282 122.546 122.820 0.012 0.000 1.930 141 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 141 A C 2.169 179.715 177.584 -0.063 0.000 1.175 141 A CA 1.459 53.488 52.037 -0.015 0.000 0.627 141 A CB -0.329 18.669 19.000 -0.003 0.000 0.815 141 A HN 0.395 nan 8.150 nan 0.000 0.443 142 E N -1.728 118.406 120.200 -0.111 0.000 2.481 142 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 142 E C 0.592 176.933 176.600 -0.433 0.000 1.047 142 E CA 0.396 56.653 56.400 -0.238 0.000 0.867 142 E CB -0.008 29.539 29.700 -0.255 0.000 0.858 142 E HN 0.832 nan 8.360 nan 0.000 0.513 143 H N -2.245 116.699 119.070 -0.211 0.000 3.058 143 H HA 0.264 4.819 4.556 -0.001 0.000 0.266 143 H C 0.621 175.877 175.328 -0.119 0.000 1.135 143 H CA 0.173 56.104 56.048 -0.196 0.000 1.174 143 H CB 0.980 30.547 29.762 -0.324 0.000 1.581 143 H HN 0.067 nan 8.280 nan 0.000 0.553 144 V N 0.000 119.910 119.914 -0.007 0.000 2.409 144 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 144 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 144 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556