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 3e1d_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 0.382 120.955 120.570 0.006 0.000 2.845 2 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 2 I C 0.275 176.396 176.117 0.007 0.000 1.202 2 I CA 0.835 62.138 61.300 0.006 0.000 1.406 2 I CB 0.161 38.164 38.000 0.006 0.000 1.383 2 I HN 1.075 nan 8.210 nan 0.000 0.549 3 R N 4.511 125.015 120.500 0.006 0.000 2.307 3 R HA 0.179 4.519 4.340 -0.000 0.000 0.200 3 R C 1.144 177.447 176.300 0.005 0.000 0.893 3 R CA 0.136 56.239 56.100 0.006 0.000 1.042 3 R CB 0.360 30.663 30.300 0.004 0.000 1.059 3 R HN 0.783 nan 8.270 nan 0.000 0.530 4 E N 1.267 121.470 120.200 0.005 0.000 2.463 4 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 4 E C -0.441 176.162 176.600 0.005 0.000 1.083 4 E CA 0.065 56.468 56.400 0.004 0.000 0.872 4 E CB 0.253 29.955 29.700 0.003 0.000 0.966 4 E HN 0.424 nan 8.360 nan 0.000 0.491 5 E N 0.176 120.380 120.200 0.006 0.000 2.283 5 E HA 0.188 4.538 4.350 -0.000 0.000 0.267 5 E C 0.654 177.259 176.600 0.008 0.000 1.045 5 E CA -0.772 55.633 56.400 0.007 0.000 0.884 5 E CB 1.031 30.736 29.700 0.008 0.000 1.106 5 E HN -0.223 nan 8.360 nan 0.000 0.408 6 R N 1.344 121.848 120.500 0.007 0.000 2.276 6 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 6 R C 1.794 178.100 176.300 0.009 0.000 1.161 6 R CA 1.072 57.176 56.100 0.008 0.000 1.007 6 R CB -0.675 29.629 30.300 0.007 0.000 0.867 6 R HN 0.834 nan 8.270 nan 0.000 0.472 7 L N 0.340 121.570 121.223 0.012 0.000 2.085 7 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 7 L C 1.485 178.365 176.870 0.016 0.000 1.080 7 L CA 2.045 56.894 54.840 0.016 0.000 0.776 7 L CB -0.686 41.384 42.059 0.019 0.000 0.891 7 L HN 0.392 nan 8.230 nan 0.000 0.437 8 L N -0.223 121.008 121.223 0.014 0.000 2.187 8 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 8 L C 2.275 179.151 176.870 0.010 0.000 1.100 8 L CA 1.444 56.292 54.840 0.012 0.000 0.765 8 L CB -0.430 41.634 42.059 0.009 0.000 0.904 8 L HN 0.235 nan 8.230 nan 0.000 0.437 9 K N -1.414 118.991 120.400 0.008 0.000 2.374 9 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 9 K C 1.219 177.821 176.600 0.004 0.000 1.040 9 K CA 0.216 56.506 56.287 0.005 0.000 1.085 9 K CB 0.644 33.146 32.500 0.003 0.000 0.873 9 K HN -0.066 nan 8.250 nan 0.000 0.539 10 V N 0.330 120.248 119.914 0.007 0.000 3.263 10 V HA 0.231 4.351 4.120 -0.000 0.000 0.248 10 V C 0.807 176.902 176.094 0.001 0.000 1.145 10 V CA 0.215 62.517 62.300 0.004 0.000 1.107 10 V CB 0.022 31.849 31.823 0.007 0.000 0.797 10 V HN 0.102 nan 8.190 nan 0.000 0.467 11 L N -0.101 121.126 121.223 0.007 0.000 2.475 11 L HA 0.381 4.721 4.340 -0.000 0.000 0.253 11 L C 0.462 177.330 176.870 -0.003 0.000 1.198 11 L CA 0.051 54.894 54.840 0.004 0.000 0.814 11 L CB 0.446 42.520 42.059 0.025 0.000 1.134 11 L HN 0.140 nan 8.230 nan 0.000 0.478 12 R N -0.225 120.269 120.500 -0.011 0.000 3.045 12 R HA 0.676 5.016 4.340 -0.000 0.000 0.245 12 R C -0.841 175.465 176.300 0.010 0.000 1.333 12 R CA -0.368 55.724 56.100 -0.013 0.000 1.036 12 R CB 1.165 31.436 30.300 -0.049 0.000 1.340 12 R HN 0.702 nan 8.270 nan 0.000 0.488 13 A N 1.791 124.621 122.820 0.016 0.000 2.536 13 A HA 0.229 4.549 4.320 -0.000 0.000 0.234 13 A C -2.043 175.563 177.584 0.036 0.000 1.076 13 A CA -0.391 51.668 52.037 0.037 0.000 0.769 13 A CB -0.810 18.203 19.000 0.021 0.000 1.020 13 A HN 0.418 nan 8.150 nan 0.000 0.508 14 P HA 0.061 nan 4.420 nan 0.000 0.271 14 P C 0.331 177.669 177.300 0.063 0.000 1.238 14 P CA 0.169 63.275 63.100 0.010 0.000 0.794 14 P CB 0.303 31.995 31.700 -0.013 0.000 0.959 15 H N -0.086 118.939 119.070 -0.075 0.000 2.893 15 H HA 0.114 4.670 4.556 -0.000 0.000 0.270 15 H C 0.905 176.210 175.328 -0.039 0.000 1.095 15 H CA -0.113 55.897 56.048 -0.063 0.000 1.186 15 H CB 0.666 30.384 29.762 -0.074 0.000 1.562 15 H HN 0.126 nan 8.280 nan 0.000 0.536 16 V N 0.752 120.633 119.914 -0.054 0.000 1.829 16 V HA -0.335 3.785 4.120 -0.000 0.000 0.077 16 V C 0.695 176.764 176.094 -0.042 0.000 0.722 16 V CA 1.484 63.749 62.300 -0.058 0.000 1.573 16 V CB -1.405 30.373 31.823 -0.075 0.000 1.665 16 V HN 0.477 nan 8.190 nan 0.000 0.866 17 S N -0.670 115.012 115.700 -0.031 0.000 2.580 17 S HA 0.117 4.587 4.470 -0.000 0.000 0.261 17 S C 1.056 175.666 174.600 0.016 0.000 1.366 17 S CA 0.758 58.957 58.200 -0.002 0.000 0.996 17 S CB 1.421 64.642 63.200 0.035 0.000 0.902 17 S HN 0.737 nan 8.310 nan 0.000 0.566 18 E N 1.519 121.734 120.200 0.025 0.000 2.160 18 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 18 E C 1.599 178.222 176.600 0.038 0.000 0.991 18 E CA 1.676 58.092 56.400 0.027 0.000 0.810 18 E CB -0.085 29.632 29.700 0.027 0.000 0.742 18 E HN 0.608 nan 8.360 nan 0.000 0.466 19 K N -0.503 119.932 120.400 0.058 0.000 2.442 19 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 19 K C 1.727 178.368 176.600 0.068 0.000 1.044 19 K CA 0.682 57.017 56.287 0.080 0.000 0.941 19 K CB -0.095 32.489 32.500 0.141 0.000 0.759 19 K HN 0.211 nan 8.250 nan 0.000 0.472 20 A N 0.142 122.989 122.820 0.045 0.000 2.119 20 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 20 A C 2.054 179.656 177.584 0.030 0.000 1.153 20 A CA 1.398 53.455 52.037 0.034 0.000 0.692 20 A CB -0.115 18.897 19.000 0.019 0.000 0.799 20 A HN 0.209 nan 8.150 nan 0.000 0.458 21 S N -0.634 115.084 115.700 0.029 0.000 2.346 21 S HA -0.081 4.389 4.470 -0.000 0.000 0.204 21 S C 2.319 176.936 174.600 0.028 0.000 1.008 21 S CA 1.696 59.911 58.200 0.025 0.000 0.925 21 S CB -0.750 62.462 63.200 0.020 0.000 0.903 21 S HN 0.716 nan 8.310 nan 0.000 0.537 22 T N 0.749 115.322 114.554 0.031 0.000 2.746 22 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 22 T C 1.855 176.575 174.700 0.033 0.000 1.039 22 T CA 1.501 63.619 62.100 0.030 0.000 1.142 22 T CB -0.848 68.039 68.868 0.031 0.000 0.866 22 T HN 0.413 nan 8.240 nan 0.000 0.444 23 A N 2.044 124.891 122.820 0.046 0.000 1.903 23 A HA 0.396 4.716 4.320 -0.000 0.000 0.213 23 A C 1.655 179.264 177.584 0.041 0.000 1.185 23 A CA 0.260 52.325 52.037 0.047 0.000 0.628 23 A CB -0.541 18.505 19.000 0.076 0.000 0.830 23 A HN 0.574 nan 8.150 nan 0.000 0.446 24 M N 0.868 120.494 119.600 0.044 0.000 2.612 24 M HA 0.108 4.588 4.480 -0.000 0.000 0.336 24 M C 0.656 176.972 176.300 0.027 0.000 1.699 24 M CA 0.461 55.782 55.300 0.036 0.000 1.284 24 M CB 0.256 32.877 32.600 0.036 0.000 1.957 24 M HN 0.540 nan 8.290 nan 0.000 0.456 25 E N 3.771 123.984 120.200 0.022 0.000 2.756 25 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 25 E C 0.985 177.595 176.600 0.016 0.000 1.022 25 E CA 0.954 57.364 56.400 0.018 0.000 1.224 25 E CB 0.456 30.165 29.700 0.015 0.000 1.252 25 E HN 0.642 nan 8.360 nan 0.000 0.494 26 K N -0.874 119.535 120.400 0.015 0.000 2.402 26 K HA 0.480 4.800 4.320 -0.000 0.000 0.204 26 K C -0.014 176.595 176.600 0.015 0.000 1.056 26 K CA -0.224 56.071 56.287 0.014 0.000 1.069 26 K CB 1.311 33.818 32.500 0.011 0.000 0.888 26 K HN -0.040 nan 8.250 nan 0.000 0.546 27 S N 0.497 116.207 115.700 0.017 0.000 2.806 27 S HA 0.373 4.843 4.470 -0.000 0.000 0.306 27 S C -1.235 173.380 174.600 0.025 0.000 1.167 27 S CA -1.073 57.138 58.200 0.020 0.000 0.847 27 S CB 1.078 64.289 63.200 0.018 0.000 1.216 27 S HN 0.151 nan 8.310 nan 0.000 0.532 28 N N 2.927 121.643 118.700 0.027 0.000 2.816 28 N HA 0.203 4.943 4.740 -0.000 0.000 0.236 28 N C -0.829 174.705 175.510 0.041 0.000 1.076 28 N CA -0.116 52.953 53.050 0.031 0.000 0.902 28 N CB 1.013 39.516 38.487 0.026 0.000 1.149 28 N HN 0.672 nan 8.380 nan 0.000 0.506 29 T N -0.289 114.299 114.554 0.057 0.000 3.474 29 T HA 0.247 4.597 4.350 -0.000 0.000 0.270 29 T C 0.447 175.219 174.700 0.121 0.000 1.079 29 T CA -0.458 61.702 62.100 0.101 0.000 1.110 29 T CB -0.362 68.573 68.868 0.113 0.000 1.087 29 T HN 0.197 nan 8.240 nan 0.000 0.784 30 I N 3.867 124.484 120.570 0.079 0.000 2.577 30 I HA 0.534 4.704 4.170 -0.000 0.000 0.305 30 I C -0.064 176.028 176.117 -0.041 0.000 0.986 30 I CA -1.583 59.732 61.300 0.024 0.000 1.189 30 I CB 1.864 39.856 38.000 -0.014 0.000 1.355 30 I HN 0.553 nan 8.210 nan 0.000 0.476 31 V N 5.894 125.737 119.914 -0.117 0.000 2.607 31 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 31 V C -0.487 175.529 176.094 -0.131 0.000 1.053 31 V CA -0.489 61.653 62.300 -0.263 0.000 0.996 31 V CB 1.081 32.768 31.823 -0.227 0.000 0.995 31 V HN 0.735 nan 8.190 nan 0.000 0.476 32 L N 2.807 123.933 121.223 -0.162 0.000 2.322 32 L HA 0.818 5.158 4.340 -0.000 0.000 0.252 32 L C -0.590 176.188 176.870 -0.153 0.000 1.055 32 L CA -0.699 54.079 54.840 -0.103 0.000 0.849 32 L CB 2.195 44.186 42.059 -0.114 0.000 1.446 32 L HN 1.009 nan 8.230 nan 0.000 0.416 33 K N 1.007 121.333 120.400 -0.124 0.000 2.469 33 K HA 0.838 5.158 4.320 -0.000 0.000 0.254 33 K C -1.902 174.644 176.600 -0.089 0.000 0.939 33 K CA -0.647 55.535 56.287 -0.174 0.000 0.812 33 K CB 2.123 34.481 32.500 -0.236 0.000 1.301 33 K HN 0.580 nan 8.250 nan 0.000 0.433 34 V N -0.839 119.032 119.914 -0.071 0.000 3.159 34 V HA 0.897 5.017 4.120 -0.000 0.000 0.308 34 V C -0.587 175.493 176.094 -0.024 0.000 1.190 34 V CA -1.040 61.238 62.300 -0.037 0.000 1.037 34 V CB 1.163 32.975 31.823 -0.019 0.000 1.060 34 V HN 0.954 nan 8.190 nan 0.000 0.437 35 A N 0.766 123.577 122.820 -0.015 0.000 2.298 35 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 35 A C 1.047 178.634 177.584 0.006 0.000 1.177 35 A CA -0.035 51.997 52.037 -0.008 0.000 0.912 35 A CB 0.656 19.648 19.000 -0.012 0.000 1.331 35 A HN 1.037 nan 8.150 nan 0.000 0.504 36 K N -0.507 119.898 120.400 0.009 0.000 2.152 36 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 36 K C 0.464 177.073 176.600 0.014 0.000 1.048 36 K CA 1.942 58.239 56.287 0.016 0.000 0.933 36 K CB -0.062 32.446 32.500 0.013 0.000 0.721 36 K HN 0.694 nan 8.250 nan 0.000 0.447 37 D N 0.266 120.672 120.400 0.010 0.000 2.349 37 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 37 D C 0.032 176.338 176.300 0.010 0.000 1.029 37 D CA 0.290 54.296 54.000 0.009 0.000 0.879 37 D CB 0.201 41.006 40.800 0.007 0.000 0.906 37 D HN 0.188 nan 8.370 nan 0.000 0.528 38 A N 1.805 124.631 122.820 0.011 0.000 3.051 38 A HA 0.064 4.384 4.320 -0.000 0.000 0.275 38 A C 0.872 178.465 177.584 0.014 0.000 1.900 38 A CA 0.103 52.147 52.037 0.011 0.000 1.496 38 A CB -0.897 18.109 19.000 0.011 0.000 1.013 38 A HN -0.012 nan 8.150 nan 0.000 0.611 39 T N -0.021 114.541 114.554 0.012 0.000 2.903 39 T HA 0.025 4.375 4.350 -0.000 0.000 0.314 39 T C 1.449 176.156 174.700 0.012 0.000 1.078 39 T CA 0.359 62.466 62.100 0.012 0.000 1.114 39 T CB 0.398 69.272 68.868 0.010 0.000 0.987 39 T HN 0.699 nan 8.240 nan 0.000 0.548 40 K N 2.730 123.137 120.400 0.012 0.000 2.147 40 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 40 K C 2.291 178.898 176.600 0.011 0.000 1.049 40 K CA 1.295 57.590 56.287 0.013 0.000 0.936 40 K CB -0.587 31.921 32.500 0.013 0.000 0.722 40 K HN 0.713 nan 8.250 nan 0.000 0.446 41 A N 1.552 124.377 122.820 0.009 0.000 1.958 41 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 41 A C 1.713 179.302 177.584 0.009 0.000 1.178 41 A CA 1.911 53.953 52.037 0.008 0.000 0.642 41 A CB -0.363 18.641 19.000 0.007 0.000 0.816 41 A HN 0.392 nan 8.150 nan 0.000 0.453 42 E N -0.831 119.374 120.200 0.009 0.000 2.318 42 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 42 E C 1.789 178.394 176.600 0.009 0.000 0.998 42 E CA 0.481 56.886 56.400 0.009 0.000 0.859 42 E CB -0.313 29.392 29.700 0.008 0.000 0.812 42 E HN 0.777 nan 8.360 nan 0.000 0.492 43 I N 0.376 120.951 120.570 0.008 0.000 2.716 43 I HA -0.126 4.044 4.170 -0.000 0.000 0.259 43 I C 1.869 177.989 176.117 0.006 0.000 1.172 43 I CA 0.649 61.952 61.300 0.006 0.000 1.478 43 I CB 0.209 38.212 38.000 0.005 0.000 1.104 43 I HN -0.057 nan 8.210 nan 0.000 0.439 44 K N 1.194 121.600 120.400 0.009 0.000 1.991 44 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 44 K C 1.862 178.468 176.600 0.010 0.000 1.049 44 K CA 1.839 58.132 56.287 0.009 0.000 0.932 44 K CB -0.273 32.232 32.500 0.009 0.000 0.717 44 K HN 0.411 nan 8.250 nan 0.000 0.441 45 A N 0.277 123.103 122.820 0.011 0.000 2.235 45 A HA 0.149 4.469 4.320 -0.000 0.000 0.208 45 A C 1.749 179.343 177.584 0.018 0.000 1.172 45 A CA 1.085 53.130 52.037 0.013 0.000 0.786 45 A CB -0.302 18.705 19.000 0.012 0.000 0.804 45 A HN 0.367 nan 8.150 nan 0.000 0.479 46 A N -0.526 122.304 122.820 0.018 0.000 1.859 46 A HA 0.168 4.488 4.320 -0.000 0.000 0.212 46 A C 1.979 179.587 177.584 0.041 0.000 1.238 46 A CA 1.165 53.217 52.037 0.026 0.000 0.613 46 A CB -0.927 18.085 19.000 0.019 0.000 0.904 46 A HN 0.371 nan 8.150 nan 0.000 0.457 47 V N 0.770 120.701 119.914 0.029 0.000 2.370 47 V HA -0.379 3.741 4.120 -0.000 0.000 0.252 47 V C 2.588 178.728 176.094 0.076 0.000 1.068 47 V CA 2.518 64.840 62.300 0.036 0.000 1.061 47 V CB -1.272 30.528 31.823 -0.037 0.000 0.656 47 V HN 0.679 nan 8.190 nan 0.000 0.455 48 Q N 0.658 120.489 119.800 0.052 0.000 2.297 48 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 48 Q C 2.003 178.034 176.000 0.052 0.000 0.962 48 Q CA 1.436 57.269 55.803 0.050 0.000 0.879 48 Q CB -0.201 28.555 28.738 0.030 0.000 0.947 48 Q HN 0.854 nan 8.270 nan 0.000 0.462 49 K N -1.124 119.307 120.400 0.052 0.000 2.402 49 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 49 K C 1.083 177.711 176.600 0.048 0.000 1.056 49 K CA -0.075 56.236 56.287 0.040 0.000 1.069 49 K CB 0.488 33.004 32.500 0.027 0.000 0.888 49 K HN 0.083 nan 8.250 nan 0.000 0.546 50 L N -0.378 120.893 121.223 0.081 0.000 2.515 50 L HA 0.350 4.690 4.340 -0.000 0.000 0.202 50 L C 0.544 177.492 176.870 0.130 0.000 1.056 50 L CA 0.825 55.723 54.840 0.097 0.000 0.847 50 L CB 0.119 42.245 42.059 0.111 0.000 1.131 50 L HN 0.183 nan 8.230 nan 0.000 0.484 51 F N 0.818 120.771 119.950 0.004 0.000 2.682 51 F HA 0.206 4.733 4.527 -0.000 0.000 0.308 51 F C 0.897 176.700 175.800 0.005 0.000 1.093 51 F CA 0.137 58.142 58.000 0.008 0.000 1.244 51 F CB 0.396 39.403 39.000 0.013 0.000 1.052 51 F HN 0.202 nan 8.300 nan 0.000 0.573 52 E N -0.506 119.781 120.200 0.144 0.000 3.496 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.300 52 E C -0.371 176.289 176.600 0.099 0.000 0.877 52 E CA 0.696 57.146 56.400 0.084 0.000 1.050 52 E CB -1.934 27.775 29.700 0.016 0.000 1.532 52 E HN 0.257 nan 8.360 nan 0.000 0.447 53 V N -2.777 117.217 119.914 0.135 0.000 3.141 53 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 53 V C -0.435 175.693 176.094 0.055 0.000 1.157 53 V CA -0.866 61.488 62.300 0.090 0.000 1.041 53 V CB 2.272 34.163 31.823 0.112 0.000 1.071 53 V HN 0.169 nan 8.190 nan 0.000 0.441 54 E N 0.741 120.963 120.200 0.036 0.000 2.241 54 E HA 0.646 4.996 4.350 -0.000 0.000 0.263 54 E C -1.289 175.321 176.600 0.016 0.000 0.882 54 E CA -0.698 55.716 56.400 0.024 0.000 0.769 54 E CB 2.249 31.963 29.700 0.023 0.000 1.185 54 E HN 1.099 nan 8.360 nan 0.000 0.415 55 V N 1.380 121.300 119.914 0.011 0.000 2.881 55 V HA 0.498 4.618 4.120 -0.000 0.000 0.316 55 V C 0.746 176.846 176.094 0.010 0.000 1.070 55 V CA -0.538 61.767 62.300 0.008 0.000 0.976 55 V CB 1.902 33.726 31.823 0.001 0.000 1.038 55 V HN 0.723 nan 8.190 nan 0.000 0.446 56 E N 1.388 121.595 120.200 0.011 0.000 2.030 56 E HA 0.177 4.527 4.350 -0.000 0.000 0.189 56 E C 0.045 176.650 176.600 0.009 0.000 0.974 56 E CA 1.194 57.599 56.400 0.010 0.000 0.807 56 E CB 0.503 30.208 29.700 0.009 0.000 0.771 56 E HN 0.600 nan 8.360 nan 0.000 0.451 57 V N 1.064 120.985 119.914 0.012 0.000 2.841 57 V HA 0.305 4.425 4.120 -0.000 0.000 0.310 57 V C -0.605 175.502 176.094 0.022 0.000 1.090 57 V CA -0.768 61.539 62.300 0.012 0.000 0.930 57 V CB 2.528 34.355 31.823 0.007 0.000 1.014 57 V HN -0.143 nan 8.190 nan 0.000 0.425 58 V N 3.232 123.160 119.914 0.023 0.000 2.588 58 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 58 V C -0.656 175.464 176.094 0.042 0.000 1.042 58 V CA -0.825 61.499 62.300 0.039 0.000 0.877 58 V CB 2.163 34.003 31.823 0.029 0.000 0.996 58 V HN 0.900 nan 8.190 nan 0.000 0.425 59 N N 1.478 120.222 118.700 0.074 0.000 2.405 59 N HA 0.692 5.432 4.740 -0.000 0.000 0.299 59 N C -0.479 175.103 175.510 0.120 0.000 1.075 59 N CA -0.322 52.771 53.050 0.072 0.000 0.884 59 N CB 2.008 40.508 38.487 0.022 0.000 1.194 59 N HN 0.751 nan 8.380 nan 0.000 0.491 60 T N 0.994 115.598 114.554 0.083 0.000 2.893 60 T HA 0.725 5.075 4.350 -0.000 0.000 0.293 60 T C -1.719 173.021 174.700 0.066 0.000 1.027 60 T CA -0.481 61.662 62.100 0.072 0.000 0.988 60 T CB 0.392 69.285 68.868 0.042 0.000 1.043 60 T HN 0.211 nan 8.240 nan 0.000 0.461 61 L N 4.798 126.059 121.223 0.063 0.000 2.504 61 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 61 L C -0.124 176.768 176.870 0.037 0.000 0.975 61 L CA -0.577 54.299 54.840 0.059 0.000 0.864 61 L CB 2.068 44.182 42.059 0.093 0.000 1.212 61 L HN 0.486 nan 8.230 nan 0.000 0.416 62 V N 4.508 124.433 119.914 0.019 0.000 2.304 62 V HA 0.029 4.149 4.120 -0.000 0.000 0.239 62 V C 0.257 176.334 176.094 -0.028 0.000 1.201 62 V CA 0.110 62.414 62.300 0.006 0.000 1.254 62 V CB -0.026 31.797 31.823 0.001 0.000 1.335 62 V HN 0.400 nan 8.190 nan 0.000 0.491 63 V N 6.152 126.040 119.914 -0.043 0.000 2.318 63 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 63 V C 0.993 176.953 176.094 -0.223 0.000 1.030 63 V CA -0.502 61.686 62.300 -0.188 0.000 0.844 63 V CB 1.145 32.800 31.823 -0.280 0.000 1.015 63 V HN 0.731 nan 8.190 nan 0.000 0.460 64 K N 3.557 123.838 120.400 -0.198 0.000 2.596 64 K HA 0.169 4.489 4.320 -0.000 0.000 0.211 64 K C 1.290 177.806 176.600 -0.141 0.000 1.046 64 K CA -0.102 56.118 56.287 -0.112 0.000 1.202 64 K CB 0.446 32.908 32.500 -0.063 0.000 0.925 64 K HN 0.851 nan 8.250 nan 0.000 0.486 65 G N 2.854 111.456 108.800 -0.329 0.000 2.681 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.303 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.303 65 G C 0.141 175.032 174.900 -0.015 0.000 0.528 65 G CA 0.188 45.075 45.100 -0.355 0.000 1.476 65 G HN 0.199 nan 8.290 nan 0.000 0.288 66 K N 1.391 121.780 120.400 -0.019 0.000 2.473 66 K HA 0.192 4.512 4.320 -0.000 0.000 0.277 66 K C -0.201 176.439 176.600 0.067 0.000 1.052 66 K CA 0.208 56.512 56.287 0.027 0.000 1.114 66 K CB 0.442 32.944 32.500 0.004 0.000 0.869 66 K HN 0.148 nan 8.250 nan 0.000 0.481 67 V N 5.091 125.054 119.914 0.081 0.000 2.962 67 V HA 0.624 4.744 4.120 -0.000 0.000 0.313 67 V C -1.179 174.954 176.094 0.065 0.000 1.099 67 V CA -0.847 61.504 62.300 0.085 0.000 0.971 67 V CB 2.174 34.064 31.823 0.112 0.000 1.028 67 V HN 0.963 nan 8.190 nan 0.000 0.430 68 K N 4.167 124.605 120.400 0.063 0.000 2.468 68 K HA 0.656 4.976 4.320 -0.000 0.000 0.252 68 K C -0.650 175.990 176.600 0.066 0.000 0.932 68 K CA -0.843 55.482 56.287 0.064 0.000 0.794 68 K CB 2.310 34.844 32.500 0.058 0.000 1.241 68 K HN 0.524 nan 8.250 nan 0.000 0.428 69 R N 0.423 120.972 120.500 0.081 0.000 2.532 69 R HA 0.105 4.445 4.340 -0.000 0.000 0.312 69 R C 0.454 176.830 176.300 0.127 0.000 0.923 69 R CA 0.419 56.568 56.100 0.081 0.000 1.115 69 R CB -0.406 29.929 30.300 0.059 0.000 1.703 69 R HN 0.820 nan 8.270 nan 0.000 0.498 70 H N -0.461 118.618 119.070 0.015 0.000 2.547 70 H HA 0.279 4.835 4.556 -0.000 0.000 0.266 70 H C 1.221 176.555 175.328 0.010 0.000 0.988 70 H CA 1.220 57.275 56.048 0.012 0.000 1.147 70 H CB 0.297 30.066 29.762 0.012 0.000 1.365 70 H HN 0.381 nan 8.280 nan 0.000 0.589 71 G N 0.159 108.976 108.800 0.029 0.000 2.640 71 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.226 71 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.226 71 G C 0.602 175.462 174.900 -0.066 0.000 1.222 71 G CA 0.506 45.581 45.100 -0.041 0.000 0.729 71 G HN 0.543 nan 8.290 nan 0.000 0.516 72 Q N 1.237 120.961 119.800 -0.127 0.000 2.563 72 Q HA 0.660 5.000 4.340 -0.000 0.000 0.232 72 Q C 1.372 177.368 176.000 -0.007 0.000 1.106 72 Q CA -0.136 55.611 55.803 -0.092 0.000 0.913 72 Q CB 0.157 28.795 28.738 -0.167 0.000 1.175 72 Q HN 0.389 nan 8.270 nan 0.000 0.540 73 R N 0.595 121.104 120.500 0.016 0.000 4.119 73 R HA -0.250 4.090 4.340 -0.000 0.000 0.421 73 R C 0.351 176.686 176.300 0.058 0.000 0.954 73 R CA 2.013 58.134 56.100 0.034 0.000 1.727 73 R CB -2.060 28.256 30.300 0.026 0.000 2.374 73 R HN 0.781 nan 8.270 nan 0.000 0.515 74 I N -3.938 116.691 120.570 0.098 0.000 2.982 74 I HA 0.786 4.956 4.170 -0.000 0.000 0.312 74 I C 0.691 176.870 176.117 0.104 0.000 1.041 74 I CA 0.069 61.430 61.300 0.102 0.000 1.053 74 I CB 2.452 40.515 38.000 0.106 0.000 1.248 74 I HN 0.077 nan 8.210 nan 0.000 0.471 75 G N 2.402 111.238 108.800 0.059 0.000 2.552 75 G HA2 0.360 4.320 3.960 -0.000 0.000 0.137 75 G HA3 0.360 4.320 3.960 -0.000 0.000 0.137 75 G C -1.316 173.598 174.900 0.024 0.000 1.135 75 G CA -0.962 44.156 45.100 0.030 0.000 1.047 75 G HN 0.708 nan 8.290 nan 0.000 0.501 76 R N -0.611 119.909 120.500 0.033 0.000 2.919 76 R HA 0.725 5.065 4.340 -0.000 0.000 0.260 76 R C 0.382 176.721 176.300 0.066 0.000 1.067 76 R CA -0.873 55.250 56.100 0.038 0.000 1.003 76 R CB 2.455 32.769 30.300 0.025 0.000 1.192 76 R HN 0.513 nan 8.270 nan 0.000 0.488 77 R N -0.002 120.543 120.500 0.075 0.000 2.453 77 R HA 0.127 4.467 4.340 -0.000 0.000 0.233 77 R C -0.182 176.219 176.300 0.169 0.000 0.895 77 R CA 0.449 56.616 56.100 0.111 0.000 1.028 77 R CB 0.607 30.953 30.300 0.077 0.000 1.255 77 R HN 0.732 nan 8.270 nan 0.000 0.571 78 S N 0.010 115.782 115.700 0.120 0.000 0.000 78 S HA -0.191 4.279 4.470 -0.000 0.000 0.000 78 S C 0.209 174.881 174.600 0.120 0.000 0.000 78 S CA 0.957 59.219 58.200 0.104 0.000 0.000 78 S CB -0.660 62.600 63.200 0.099 0.000 0.000 78 S HN 0.670 nan 8.310 nan 0.000 0.000 79 D N -0.479 119.974 120.400 0.089 0.000 2.194 79 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 79 D C 1.487 177.910 176.300 0.205 0.000 0.964 79 D CA 1.673 55.736 54.000 0.105 0.000 0.846 79 D CB -0.540 40.292 40.800 0.054 0.000 0.962 79 D HN 0.788 nan 8.370 nan 0.000 0.490 80 W N 0.974 122.264 121.300 -0.017 0.000 1.286 80 W HA -0.368 4.292 4.660 0.000 0.000 0.224 80 W C 0.188 176.667 176.519 -0.067 0.000 0.931 80 W CA 1.812 59.140 57.345 -0.029 0.000 0.390 80 W CB -0.899 28.549 29.460 -0.021 0.000 1.925 80 W HN -0.018 nan 8.180 nan 0.000 1.474 81 K N 2.135 122.696 120.400 0.268 0.000 2.392 81 K HA -0.189 4.131 4.320 -0.000 0.000 0.259 81 K C 0.585 177.244 176.600 0.098 0.000 1.141 81 K CA 0.866 57.255 56.287 0.170 0.000 1.208 81 K CB -0.016 32.535 32.500 0.084 0.000 0.786 81 K HN 0.121 nan 8.250 nan 0.000 0.498 82 K N 1.963 122.429 120.400 0.110 0.000 2.219 82 K HA 0.258 4.578 4.320 -0.000 0.000 0.258 82 K C -0.632 175.943 176.600 -0.041 0.000 1.008 82 K CA -0.217 56.041 56.287 -0.048 0.000 0.928 82 K CB 0.778 33.248 32.500 -0.050 0.000 0.983 82 K HN 0.616 nan 8.250 nan 0.000 0.484 83 A N 2.335 125.092 122.820 -0.106 0.000 2.479 83 A HA 0.586 4.906 4.320 -0.000 0.000 0.296 83 A C -1.895 175.620 177.584 -0.114 0.000 1.121 83 A CA -0.678 51.343 52.037 -0.027 0.000 0.743 83 A CB 0.776 19.774 19.000 -0.002 0.000 1.323 83 A HN 0.631 nan 8.150 nan 0.000 0.415 84 Y N -0.460 119.834 120.300 -0.009 0.000 2.429 84 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 84 Y C 0.460 176.350 175.900 -0.016 0.000 1.004 84 Y CA -0.411 57.685 58.100 -0.007 0.000 1.075 84 Y CB 2.302 40.761 38.460 -0.001 0.000 1.214 84 Y HN 0.796 nan 8.280 nan 0.000 0.455 85 V N -1.382 118.609 119.914 0.128 0.000 3.156 85 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 85 V C -0.676 175.451 176.094 0.054 0.000 1.234 85 V CA -1.017 61.321 62.300 0.063 0.000 1.065 85 V CB 1.935 33.758 31.823 -0.000 0.000 1.088 85 V HN 0.762 nan 8.190 nan 0.000 0.451 86 T N -0.261 114.310 114.554 0.028 0.000 3.305 86 T HA 0.349 4.699 4.350 -0.000 0.000 0.348 86 T C 0.230 174.938 174.700 0.014 0.000 1.394 86 T CA -0.269 61.847 62.100 0.027 0.000 1.549 86 T CB 0.492 69.376 68.868 0.026 0.000 0.962 86 T HN 0.660 nan 8.240 nan 0.000 0.609 87 L N 2.162 123.391 121.223 0.010 0.000 2.885 87 L HA 0.147 4.487 4.340 -0.000 0.000 0.258 87 L C 0.985 177.866 176.870 0.019 0.000 1.146 87 L CA 1.305 56.150 54.840 0.009 0.000 0.922 87 L CB -1.918 40.144 42.059 0.005 0.000 1.138 87 L HN 0.781 nan 8.230 nan 0.000 0.431 88 K N -1.232 119.179 120.400 0.018 0.000 1.394 88 K HA -0.307 4.013 4.320 -0.000 0.000 0.710 88 K C 1.126 177.738 176.600 0.020 0.000 1.860 88 K CA 1.253 57.551 56.287 0.018 0.000 1.178 88 K CB -0.454 32.056 32.500 0.018 0.000 2.111 88 K HN 0.029 nan 8.250 nan 0.000 0.526 89 E N -0.108 120.103 120.200 0.019 0.000 2.007 89 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 89 E C 1.823 178.436 176.600 0.021 0.000 0.999 89 E CA 2.049 58.460 56.400 0.018 0.000 0.811 89 E CB -0.143 29.566 29.700 0.015 0.000 0.762 89 E HN 0.674 nan 8.360 nan 0.000 0.450 90 G N -0.170 108.644 108.800 0.023 0.000 3.104 90 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.237 90 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.237 90 G C 0.955 175.873 174.900 0.031 0.000 1.035 90 G CA 0.102 45.217 45.100 0.024 0.000 0.844 90 G HN 0.240 nan 8.290 nan 0.000 0.531 91 Q N 0.752 120.573 119.800 0.035 0.000 2.444 91 Q HA 0.079 4.419 4.340 -0.000 0.000 0.206 91 Q C 1.505 177.538 176.000 0.055 0.000 0.948 91 Q CA 0.372 56.203 55.803 0.045 0.000 0.946 91 Q CB -0.230 28.535 28.738 0.045 0.000 1.027 91 Q HN 0.179 nan 8.270 nan 0.000 0.513 92 N N 1.805 120.533 118.700 0.046 0.000 1.090 92 N HA -0.280 4.460 4.740 -0.000 0.000 0.143 92 N C 0.557 176.105 175.510 0.063 0.000 0.239 92 N CA 2.534 55.612 53.050 0.047 0.000 1.046 92 N CB -0.765 37.745 38.487 0.039 0.000 1.498 92 N HN 0.408 nan 8.380 nan 0.000 0.719 93 L N -0.346 120.917 121.223 0.066 0.000 3.358 93 L HA 0.274 4.614 4.340 -0.000 0.000 0.301 93 L C -0.047 176.876 176.870 0.089 0.000 1.276 93 L CA -0.183 54.706 54.840 0.082 0.000 1.028 93 L CB 0.559 42.653 42.059 0.059 0.000 1.421 93 L HN 0.035 nan 8.230 nan 0.000 0.604 94 D N 0.417 120.876 120.400 0.097 0.000 2.417 94 D HA -0.189 4.451 4.640 -0.000 0.000 0.225 94 D C 1.293 177.692 176.300 0.165 0.000 0.983 94 D CA 1.453 55.516 54.000 0.104 0.000 0.949 94 D CB 0.133 40.990 40.800 0.095 0.000 0.879 94 D HN 0.390 nan 8.370 nan 0.000 0.520 95 F N -1.001 118.965 119.950 0.026 0.000 2.658 95 F HA 0.268 4.795 4.527 -0.000 0.000 0.293 95 F C -0.007 175.802 175.800 0.015 0.000 0.986 95 F CA -0.055 57.955 58.000 0.016 0.000 1.182 95 F CB 1.019 40.026 39.000 0.011 0.000 0.965 95 F HN -0.224 nan 8.300 nan 0.000 0.659 96 V N 0.049 120.012 119.914 0.082 0.000 3.120 96 V HA 0.764 4.884 4.120 -0.000 0.000 0.303 96 V C -1.058 175.081 176.094 0.075 0.000 1.238 96 V CA -0.269 62.039 62.300 0.013 0.000 1.008 96 V CB 1.798 33.650 31.823 0.048 0.000 1.064 96 V HN 0.231 nan 8.190 nan 0.000 0.434 97 G N 2.253 111.081 108.800 0.046 0.000 2.728 97 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 97 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 97 G C 0.583 175.529 174.900 0.078 0.000 1.401 97 G CA 0.084 45.225 45.100 0.067 0.000 1.007 97 G HN 1.438 nan 8.290 nan 0.000 0.527 98 G N 1.132 110.013 108.800 0.136 0.000 3.028 98 G HA2 0.348 4.308 3.960 -0.000 0.000 0.205 98 G HA3 0.348 4.308 3.960 -0.000 0.000 0.205 98 G C 0.977 175.923 174.900 0.076 0.000 1.182 98 G CA 0.853 46.044 45.100 0.153 0.000 0.860 98 G HN 0.974 nan 8.290 nan 0.000 0.507 99 A N 0.000 122.846 122.820 0.044 0.000 2.254 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 99 A CA 0.000 52.046 52.037 0.015 0.000 0.836 99 A CB 0.000 19.005 19.000 0.008 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486