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 3oas_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.220 121.796 120.570 0.009 0.000 2.147 2 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 2 I C 0.516 176.638 176.117 0.008 0.000 1.059 2 I CA 1.719 63.024 61.300 0.008 0.000 1.320 2 I CB -0.769 37.236 38.000 0.008 0.000 1.021 2 I HN 0.633 nan 8.210 nan 0.000 0.415 3 R N 0.789 121.295 120.500 0.010 0.000 2.510 3 R HA 0.215 4.555 4.340 -0.000 0.000 0.287 3 R C -0.350 175.957 176.300 0.012 0.000 1.084 3 R CA -0.801 55.305 56.100 0.010 0.000 0.934 3 R CB 1.909 32.215 30.300 0.010 0.000 1.201 3 R HN 0.023 nan 8.270 nan 0.000 0.431 4 E N 3.145 123.351 120.200 0.011 0.000 3.142 4 E HA -0.201 4.149 4.350 -0.000 0.000 0.276 4 E C 0.855 177.463 176.600 0.015 0.000 0.887 4 E CA 0.869 57.276 56.400 0.012 0.000 0.975 4 E CB 0.459 30.165 29.700 0.011 0.000 0.937 4 E HN 0.690 nan 8.360 nan 0.000 0.516 5 E N 4.273 124.483 120.200 0.016 0.000 2.209 5 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 5 E C 1.321 177.932 176.600 0.019 0.000 0.993 5 E CA 1.026 57.437 56.400 0.019 0.000 0.819 5 E CB -0.114 29.597 29.700 0.019 0.000 0.745 5 E HN 0.367 nan 8.360 nan 0.000 0.477 6 R N 0.542 121.052 120.500 0.016 0.000 2.117 6 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 6 R C 2.472 178.782 176.300 0.016 0.000 1.143 6 R CA 1.544 57.653 56.100 0.015 0.000 0.968 6 R CB -0.461 29.846 30.300 0.012 0.000 0.863 6 R HN 0.272 nan 8.270 nan 0.000 0.444 7 L N 0.605 121.837 121.223 0.016 0.000 2.341 7 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 7 L C 1.669 178.551 176.870 0.020 0.000 1.115 7 L CA 0.404 55.254 54.840 0.017 0.000 0.820 7 L CB 0.150 42.218 42.059 0.014 0.000 0.944 7 L HN 0.185 nan 8.230 nan 0.000 0.452 8 L N 0.873 122.110 121.223 0.022 0.000 2.633 8 L HA -0.107 4.233 4.340 -0.000 0.000 0.235 8 L C 1.439 178.329 176.870 0.033 0.000 1.163 8 L CA 0.307 55.163 54.840 0.028 0.000 0.859 8 L CB -0.333 41.744 42.059 0.031 0.000 0.973 8 L HN 0.225 nan 8.230 nan 0.000 0.451 9 K N 0.656 121.074 120.400 0.030 0.000 3.277 9 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 9 K C 0.919 177.539 176.600 0.032 0.000 1.182 9 K CA 0.314 56.620 56.287 0.033 0.000 1.219 9 K CB -0.735 31.781 32.500 0.027 0.000 1.373 9 K HN 0.205 nan 8.250 nan 0.000 0.392 10 V N -1.787 118.147 119.914 0.033 0.000 2.326 10 V HA 0.042 4.162 4.120 -0.000 0.000 0.238 10 V C 1.031 177.147 176.094 0.036 0.000 1.038 10 V CA -0.217 62.101 62.300 0.031 0.000 1.032 10 V CB -0.794 31.045 31.823 0.026 0.000 0.675 10 V HN 0.131 nan 8.190 nan 0.000 0.467 11 L N 0.591 121.836 121.223 0.037 0.000 2.535 11 L HA 0.032 4.372 4.340 -0.000 0.000 0.301 11 L C 1.573 178.470 176.870 0.044 0.000 1.275 11 L CA 1.399 56.262 54.840 0.039 0.000 0.843 11 L CB -0.471 41.610 42.059 0.037 0.000 1.094 11 L HN 0.333 nan 8.230 nan 0.000 0.532 12 R N 0.173 120.699 120.500 0.044 0.000 2.573 12 R HA 0.628 4.968 4.340 -0.000 0.000 0.224 12 R C -0.547 175.772 176.300 0.032 0.000 0.904 12 R CA 0.524 56.645 56.100 0.036 0.000 0.995 12 R CB 0.721 31.039 30.300 0.031 0.000 1.430 12 R HN 0.763 nan 8.270 nan 0.000 0.631 13 A N -0.018 122.824 122.820 0.037 0.000 2.564 13 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 13 A C -2.626 174.989 177.584 0.051 0.000 1.102 13 A CA -1.221 50.837 52.037 0.036 0.000 0.660 13 A CB 0.999 20.004 19.000 0.009 0.000 1.283 13 A HN -0.115 nan 8.150 nan 0.000 0.430 14 P HA 0.329 nan 4.420 nan 0.000 0.193 14 P C 0.496 177.886 177.300 0.149 0.000 1.119 14 P CA 1.841 64.985 63.100 0.074 0.000 0.798 14 P CB 0.662 32.402 31.700 0.067 0.000 0.698 15 H N -3.697 115.357 119.070 -0.026 0.000 1.795 15 H HA -0.012 4.544 4.556 -0.000 0.000 0.115 15 H C -0.540 174.771 175.328 -0.028 0.000 1.194 15 H CA 0.768 56.792 56.048 -0.039 0.000 0.413 15 H CB -0.429 29.334 29.762 0.002 0.000 0.313 15 H HN -0.159 nan 8.280 nan 0.000 0.206 16 V N 1.757 121.689 119.914 0.030 0.000 5.881 16 V HA -0.127 3.993 4.120 -0.000 0.000 0.227 16 V C -0.884 175.170 176.094 -0.068 0.000 0.683 16 V CA 1.464 63.751 62.300 -0.022 0.000 0.747 16 V CB -1.857 29.940 31.823 -0.043 0.000 0.784 16 V HN 0.563 nan 8.190 nan 0.000 0.430 17 S N 3.538 119.248 115.700 0.016 0.000 2.536 17 S HA 0.486 4.956 4.470 -0.000 0.000 0.246 17 S C 0.356 175.010 174.600 0.090 0.000 1.077 17 S CA -0.420 57.798 58.200 0.031 0.000 1.091 17 S CB 1.712 64.930 63.200 0.029 0.000 1.148 17 S HN 0.903 nan 8.310 nan 0.000 0.447 18 E N 1.969 122.200 120.200 0.052 0.000 3.574 18 E HA -0.269 4.081 4.350 -0.000 0.000 0.379 18 E C -0.399 176.242 176.600 0.068 0.000 1.582 18 E CA 0.792 57.225 56.400 0.056 0.000 1.849 18 E CB -0.714 29.022 29.700 0.060 0.000 1.717 18 E HN 0.404 nan 8.360 nan 0.000 0.433 19 K N 2.690 123.139 120.400 0.082 0.000 1.985 19 K HA 0.283 4.603 4.320 -0.000 0.000 0.234 19 K C 0.390 177.063 176.600 0.122 0.000 1.140 19 K CA 0.988 57.331 56.287 0.094 0.000 1.141 19 K CB -0.570 31.990 32.500 0.101 0.000 1.165 19 K HN 0.549 nan 8.250 nan 0.000 0.301 20 A N 0.208 123.053 122.820 0.041 0.000 2.166 20 A HA -0.079 4.241 4.320 -0.000 0.000 0.178 20 A C 0.698 178.192 177.584 -0.151 0.000 2.314 20 A CA 0.335 52.310 52.037 -0.104 0.000 1.535 20 A CB -0.319 18.686 19.000 0.009 0.000 1.347 20 A HN 0.393 nan 8.150 nan 0.000 0.351 21 S N 0.011 115.690 115.700 -0.035 0.000 3.009 21 S HA 0.372 4.842 4.470 -0.000 0.000 0.254 21 S C 0.784 175.379 174.600 -0.007 0.000 1.004 21 S CA 0.999 59.182 58.200 -0.029 0.000 1.119 21 S CB -0.294 62.912 63.200 0.009 0.000 1.075 21 S HN 1.216 nan 8.310 nan 0.000 0.618 22 T N -0.655 113.899 114.554 -0.000 0.000 2.312 22 T HA 0.695 5.045 4.350 -0.000 0.000 0.175 22 T C 1.945 176.649 174.700 0.006 0.000 0.727 22 T CA 0.459 62.563 62.100 0.007 0.000 1.333 22 T CB -0.746 68.132 68.868 0.017 0.000 2.928 22 T HN 0.286 nan 8.240 nan 0.000 0.403 23 A N 1.374 124.203 122.820 0.015 0.000 1.927 23 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 23 A C 2.554 180.147 177.584 0.014 0.000 1.185 23 A CA 2.383 54.429 52.037 0.017 0.000 0.639 23 A CB -1.184 17.830 19.000 0.024 0.000 0.820 23 A HN 0.625 nan 8.150 nan 0.000 0.451 24 M N -1.338 118.270 119.600 0.013 0.000 2.064 24 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 24 M C 2.143 178.432 176.300 -0.019 0.000 1.073 24 M CA 2.016 57.319 55.300 0.006 0.000 1.124 24 M CB -1.342 31.259 32.600 0.001 0.000 1.326 24 M HN 0.629 nan 8.290 nan 0.000 0.410 25 E N 1.077 121.254 120.200 -0.039 0.000 2.086 25 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 25 E C 1.931 178.524 176.600 -0.013 0.000 1.012 25 E CA 2.169 58.547 56.400 -0.037 0.000 0.812 25 E CB -0.318 29.363 29.700 -0.033 0.000 0.743 25 E HN 0.388 nan 8.360 nan 0.000 0.453 26 K N -0.237 120.160 120.400 -0.004 0.000 2.044 26 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 26 K C 2.380 178.983 176.600 0.005 0.000 1.049 26 K CA 1.659 57.948 56.287 0.003 0.000 0.927 26 K CB -0.523 31.980 32.500 0.006 0.000 0.713 26 K HN 0.185 nan 8.250 nan 0.000 0.443 27 S N 0.532 116.236 115.700 0.006 0.000 2.343 27 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 27 S C 0.472 175.076 174.600 0.007 0.000 1.033 27 S CA 1.598 59.804 58.200 0.009 0.000 1.014 27 S CB -0.299 62.909 63.200 0.014 0.000 0.915 27 S HN 0.625 nan 8.310 nan 0.000 0.435 28 N N -1.337 117.364 118.700 0.002 0.000 3.465 28 N HA 0.145 4.885 4.740 -0.000 0.000 0.244 28 N C -0.741 174.758 175.510 -0.018 0.000 1.454 28 N CA 0.257 53.306 53.050 -0.001 0.000 0.865 28 N CB 0.208 38.699 38.487 0.006 0.000 1.439 28 N HN 0.231 nan 8.380 nan 0.000 0.480 29 T N -0.784 113.757 114.554 -0.022 0.000 0.541 29 T HA -0.163 4.187 4.350 -0.000 0.000 0.774 29 T C -0.882 173.763 174.700 -0.092 0.000 0.992 29 T CA 0.491 62.562 62.100 -0.049 0.000 4.077 29 T CB -0.460 68.385 68.868 -0.039 0.000 2.303 29 T HN 0.942 nan 8.240 nan 0.000 0.398 30 I N 4.892 125.392 120.570 -0.117 0.000 2.608 30 I HA 0.758 4.928 4.170 -0.000 0.000 0.295 30 I C -0.138 175.862 176.117 -0.196 0.000 1.049 30 I CA -0.503 60.712 61.300 -0.141 0.000 1.063 30 I CB 1.934 39.875 38.000 -0.098 0.000 1.248 30 I HN 0.844 nan 8.210 nan 0.000 0.424 31 V N 6.707 126.485 119.914 -0.228 0.000 2.713 31 V HA 0.905 5.025 4.120 -0.000 0.000 0.307 31 V C -0.707 175.345 176.094 -0.071 0.000 1.052 31 V CA -0.514 61.661 62.300 -0.208 0.000 0.967 31 V CB 1.258 32.889 31.823 -0.321 0.000 1.019 31 V HN 1.006 nan 8.190 nan 0.000 0.459 32 L N -0.653 120.557 121.223 -0.023 0.000 2.845 32 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 32 L C -0.614 176.288 176.870 0.053 0.000 0.968 32 L CA -1.260 53.591 54.840 0.017 0.000 0.944 32 L CB 1.549 43.596 42.059 -0.020 0.000 1.494 32 L HN 0.724 nan 8.230 nan 0.000 0.419 33 K N 0.484 120.935 120.400 0.084 0.000 2.580 33 K HA 0.282 4.602 4.320 -0.000 0.000 0.278 33 K C 0.006 176.651 176.600 0.076 0.000 0.960 33 K CA 0.887 57.246 56.287 0.121 0.000 0.988 33 K CB 0.702 33.258 32.500 0.092 0.000 0.887 33 K HN 0.546 nan 8.250 nan 0.000 0.509 34 V N 2.242 122.207 119.914 0.084 0.000 3.261 34 V HA 0.357 4.476 4.120 -0.000 0.000 0.330 34 V C -0.332 175.793 176.094 0.050 0.000 1.461 34 V CA 0.056 62.386 62.300 0.049 0.000 1.127 34 V CB -0.819 31.024 31.823 0.033 0.000 1.044 34 V HN 1.071 nan 8.190 nan 0.000 0.499 35 A N 0.836 123.698 122.820 0.070 0.000 3.112 35 A HA -0.188 4.132 4.320 -0.000 0.000 0.660 35 A C 1.109 178.728 177.584 0.059 0.000 0.470 35 A CA 0.912 52.986 52.037 0.062 0.000 0.194 35 A CB -0.854 18.172 19.000 0.043 0.000 3.812 35 A HN 0.334 nan 8.150 nan 0.000 0.537 36 K N -0.641 119.791 120.400 0.053 0.000 2.007 36 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 36 K C 1.358 177.974 176.600 0.027 0.000 1.047 36 K CA 1.783 58.096 56.287 0.044 0.000 0.937 36 K CB -0.273 32.253 32.500 0.042 0.000 0.718 36 K HN 0.682 nan 8.250 nan 0.000 0.438 37 D N 0.595 121.010 120.400 0.024 0.000 2.149 37 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 37 D C 0.783 177.091 176.300 0.013 0.000 1.001 37 D CA 1.369 55.379 54.000 0.017 0.000 0.849 37 D CB -0.413 40.397 40.800 0.017 0.000 0.939 37 D HN 0.476 nan 8.370 nan 0.000 0.449 38 A N -1.667 121.163 122.820 0.016 0.000 6.624 38 A HA -0.116 4.204 4.320 -0.000 0.000 0.256 38 A C 1.190 178.778 177.584 0.007 0.000 2.105 38 A CA 2.265 54.308 52.037 0.011 0.000 0.727 38 A CB -1.281 17.722 19.000 0.005 0.000 1.026 38 A HN 0.602 nan 8.150 nan 0.000 0.385 39 T N -2.493 112.063 114.554 0.003 0.000 3.868 39 T HA 0.106 4.456 4.350 -0.000 0.000 0.334 39 T C 0.910 175.609 174.700 -0.002 0.000 0.878 39 T CA 1.606 63.706 62.100 0.001 0.000 1.165 39 T CB -1.284 67.586 68.868 0.004 0.000 1.025 39 T HN 2.392 nan 8.240 nan 0.000 0.578 40 K N -0.250 120.149 120.400 -0.001 0.000 3.606 40 K HA -0.246 4.074 4.320 -0.000 0.000 0.279 40 K C 1.277 177.876 176.600 -0.002 0.000 1.137 40 K CA 1.657 57.942 56.287 -0.003 0.000 1.058 40 K CB -1.732 30.764 32.500 -0.006 0.000 1.343 40 K HN 0.630 nan 8.250 nan 0.000 0.462 41 A N 0.300 123.120 122.820 -0.001 0.000 2.095 41 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 41 A C 1.208 178.794 177.584 0.003 0.000 1.162 41 A CA 0.905 52.942 52.037 0.001 0.000 0.753 41 A CB 0.020 19.020 19.000 0.001 0.000 0.840 41 A HN 0.511 nan 8.150 nan 0.000 0.468 42 E N -0.774 119.429 120.200 0.004 0.000 2.481 42 E HA 0.273 4.623 4.350 -0.000 0.000 0.198 42 E C 1.252 177.855 176.600 0.005 0.000 1.027 42 E CA -0.151 56.253 56.400 0.007 0.000 0.900 42 E CB 0.349 30.054 29.700 0.009 0.000 0.993 42 E HN 0.657 nan 8.360 nan 0.000 0.482 43 I N 0.871 121.441 120.570 -0.000 0.000 2.731 43 I HA -0.083 4.087 4.170 -0.000 0.000 0.260 43 I C 2.207 178.315 176.117 -0.014 0.000 1.138 43 I CA 0.622 61.917 61.300 -0.009 0.000 1.461 43 I CB 0.254 38.247 38.000 -0.011 0.000 1.128 43 I HN -0.075 nan 8.210 nan 0.000 0.438 44 K N 1.320 121.715 120.400 -0.007 0.000 2.147 44 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 44 K C 1.833 178.435 176.600 0.003 0.000 1.049 44 K CA 1.478 57.763 56.287 -0.005 0.000 0.936 44 K CB -0.023 32.477 32.500 -0.000 0.000 0.722 44 K HN 0.403 nan 8.250 nan 0.000 0.446 45 A N 0.422 123.247 122.820 0.007 0.000 2.123 45 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 45 A C 1.908 179.505 177.584 0.023 0.000 1.152 45 A CA 1.009 53.056 52.037 0.016 0.000 0.728 45 A CB -0.177 18.831 19.000 0.014 0.000 0.814 45 A HN 0.377 nan 8.150 nan 0.000 0.464 46 A N -0.297 122.533 122.820 0.016 0.000 2.259 46 A HA 0.350 4.670 4.320 -0.000 0.000 0.208 46 A C 1.293 178.896 177.584 0.033 0.000 1.201 46 A CA 1.230 53.283 52.037 0.026 0.000 0.824 46 A CB -0.562 18.444 19.000 0.010 0.000 0.838 46 A HN 1.231 nan 8.150 nan 0.000 0.485 47 V N -5.741 114.188 119.914 0.026 0.000 3.544 47 V HA 0.156 4.276 4.120 -0.000 0.000 0.298 47 V C 1.116 177.243 176.094 0.054 0.000 1.580 47 V CA -0.005 62.322 62.300 0.046 0.000 1.122 47 V CB -0.456 31.346 31.823 -0.036 0.000 0.951 47 V HN 0.208 nan 8.190 nan 0.000 0.448 48 Q N 1.198 121.022 119.800 0.041 0.000 1.994 48 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 48 Q C 1.726 177.753 176.000 0.046 0.000 0.976 48 Q CA 1.705 57.530 55.803 0.036 0.000 0.828 48 Q CB 0.029 28.782 28.738 0.026 0.000 0.894 48 Q HN 0.575 nan 8.270 nan 0.000 0.432 49 K N 0.552 120.982 120.400 0.049 0.000 2.025 49 K HA 0.108 4.428 4.320 -0.000 0.000 0.211 49 K C 1.560 178.202 176.600 0.070 0.000 1.029 49 K CA -0.144 56.172 56.287 0.049 0.000 0.948 49 K CB -0.920 31.604 32.500 0.040 0.000 0.768 49 K HN 0.109 nan 8.250 nan 0.000 0.446 50 L N 0.768 122.044 121.223 0.090 0.000 2.477 50 L HA -0.136 4.204 4.340 -0.000 0.000 0.289 50 L C -0.007 176.998 176.870 0.225 0.000 1.279 50 L CA 0.367 55.284 54.840 0.128 0.000 0.825 50 L CB -0.091 42.067 42.059 0.165 0.000 1.085 50 L HN 0.373 nan 8.230 nan 0.000 0.548 51 F N 1.693 121.646 119.950 0.005 0.000 3.027 51 F HA -0.322 4.205 4.527 -0.000 0.000 0.276 51 F C 1.169 176.971 175.800 0.004 0.000 0.967 51 F CA 0.929 58.932 58.000 0.004 0.000 0.929 51 F CB -1.122 37.881 39.000 0.005 0.000 0.873 51 F HN 0.734 nan 8.300 nan 0.000 0.787 52 E N -2.563 117.687 120.200 0.084 0.000 3.383 52 E HA -0.342 4.008 4.350 -0.000 0.000 0.447 52 E C 1.237 177.882 176.600 0.075 0.000 1.596 52 E CA 1.880 58.314 56.400 0.058 0.000 1.229 52 E CB -1.516 28.208 29.700 0.040 0.000 1.375 52 E HN 0.566 nan 8.360 nan 0.000 0.443 53 V N 1.097 121.057 119.914 0.077 0.000 3.816 53 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 53 V C 0.975 177.109 176.094 0.066 0.000 1.027 53 V CA 0.594 62.930 62.300 0.061 0.000 1.032 53 V CB 0.563 32.417 31.823 0.050 0.000 1.226 53 V HN 0.628 nan 8.190 nan 0.000 0.448 54 E N -0.466 119.761 120.200 0.044 0.000 2.437 54 E HA 0.752 5.102 4.350 -0.000 0.000 0.253 54 E C -1.175 175.436 176.600 0.018 0.000 0.905 54 E CA -0.846 55.573 56.400 0.031 0.000 0.871 54 E CB 1.796 31.512 29.700 0.027 0.000 1.649 54 E HN 0.768 nan 8.360 nan 0.000 0.422 55 V N -0.019 119.900 119.914 0.009 0.000 3.049 55 V HA 0.210 4.330 4.120 -0.000 0.000 0.309 55 V C 0.003 176.100 176.094 0.006 0.000 1.148 55 V CA -0.369 61.934 62.300 0.005 0.000 0.990 55 V CB 1.939 33.759 31.823 -0.005 0.000 1.039 55 V HN 0.717 nan 8.190 nan 0.000 0.430 56 E N 2.567 122.772 120.200 0.007 0.000 1.949 56 E HA 0.038 4.388 4.350 -0.000 0.000 0.205 56 E C 0.058 176.661 176.600 0.005 0.000 0.957 56 E CA 1.616 58.020 56.400 0.007 0.000 0.886 56 E CB -0.104 29.600 29.700 0.008 0.000 0.824 56 E HN 0.485 nan 8.360 nan 0.000 0.555 57 V N 0.620 120.538 119.914 0.006 0.000 2.628 57 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 57 V C -0.601 175.498 176.094 0.009 0.000 1.045 57 V CA -0.891 61.412 62.300 0.005 0.000 0.905 57 V CB 1.899 33.723 31.823 0.003 0.000 0.997 57 V HN 0.184 nan 8.190 nan 0.000 0.436 58 V N 5.709 125.628 119.914 0.008 0.000 2.997 58 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 58 V C -0.433 175.672 176.094 0.018 0.000 1.066 58 V CA -0.514 61.797 62.300 0.018 0.000 1.039 58 V CB 2.068 33.898 31.823 0.011 0.000 1.081 58 V HN 1.001 nan 8.190 nan 0.000 0.467 59 N N 2.462 121.184 118.700 0.036 0.000 2.609 59 N HA 0.314 5.054 4.740 -0.000 0.000 0.268 59 N C -0.367 175.141 175.510 -0.003 0.000 1.106 59 N CA -0.272 52.781 53.050 0.005 0.000 0.823 59 N CB 1.709 40.188 38.487 -0.013 0.000 1.263 59 N HN 0.905 nan 8.380 nan 0.000 0.533 60 T N -0.790 113.754 114.554 -0.017 0.000 2.867 60 T HA 0.849 5.199 4.350 -0.000 0.000 0.286 60 T C 0.128 174.779 174.700 -0.082 0.000 1.022 60 T CA -0.536 61.551 62.100 -0.022 0.000 0.933 60 T CB 0.947 69.808 68.868 -0.012 0.000 1.280 60 T HN 0.350 nan 8.240 nan 0.000 0.566 61 L N -2.565 118.603 121.223 -0.091 0.000 2.983 61 L HA 0.671 5.011 4.340 -0.000 0.000 0.249 61 L C -1.241 175.528 176.870 -0.169 0.000 0.963 61 L CA -1.171 53.587 54.840 -0.136 0.000 1.011 61 L CB 0.616 42.566 42.059 -0.182 0.000 1.607 61 L HN 0.562 nan 8.230 nan 0.000 0.447 62 V N 1.555 121.362 119.914 -0.180 0.000 3.134 62 V HA 0.938 5.058 4.120 -0.000 0.000 0.313 62 V C 0.224 176.118 176.094 -0.333 0.000 1.069 62 V CA 0.012 62.171 62.300 -0.236 0.000 1.048 62 V CB 1.647 33.373 31.823 -0.161 0.000 1.119 62 V HN 1.062 nan 8.190 nan 0.000 0.461 63 V N -0.147 119.482 119.914 -0.476 0.000 3.114 63 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 63 V C -1.212 174.664 176.094 -0.363 0.000 1.168 63 V CA -1.223 60.787 62.300 -0.483 0.000 1.015 63 V CB 2.208 33.561 31.823 -0.783 0.000 1.050 63 V HN 0.750 nan 8.190 nan 0.000 0.433 64 K N 1.742 122.026 120.400 -0.192 0.000 2.244 64 K HA 0.750 5.070 4.320 -0.000 0.000 0.260 64 K C 0.246 176.863 176.600 0.029 0.000 0.951 64 K CA 0.261 56.508 56.287 -0.066 0.000 0.826 64 K CB 1.781 34.258 32.500 -0.038 0.000 1.108 64 K HN 1.213 nan 8.250 nan 0.000 0.433 65 G N 2.380 111.250 108.800 0.117 0.000 2.442 65 G HA2 0.124 4.084 3.960 -0.000 0.000 0.249 65 G HA3 0.124 4.084 3.960 -0.000 0.000 0.249 65 G C -0.380 174.585 174.900 0.108 0.000 1.263 65 G CA -0.500 44.709 45.100 0.181 0.000 0.846 65 G HN 0.455 nan 8.290 nan 0.000 0.555 66 K N -0.512 119.951 120.400 0.105 0.000 2.143 66 K HA 0.404 4.724 4.320 -0.000 0.000 0.239 66 K C -0.237 176.400 176.600 0.062 0.000 1.048 66 K CA -0.283 56.046 56.287 0.071 0.000 0.867 66 K CB 1.213 33.754 32.500 0.068 0.000 1.088 66 K HN 0.287 nan 8.250 nan 0.000 0.510 67 V N 0.219 120.162 119.914 0.049 0.000 2.888 67 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 67 V C -0.932 175.187 176.094 0.042 0.000 1.114 67 V CA -0.241 62.086 62.300 0.045 0.000 0.940 67 V CB 1.729 33.574 31.823 0.037 0.000 1.021 67 V HN 0.856 nan 8.190 nan 0.000 0.426 68 K N 2.410 122.839 120.400 0.047 0.000 1.618 68 K HA 0.528 4.848 4.320 -0.000 0.000 0.282 68 K C -0.841 175.800 176.600 0.068 0.000 0.754 68 K CA -0.447 55.869 56.287 0.048 0.000 0.374 68 K CB 0.624 33.148 32.500 0.040 0.000 2.724 68 K HN 0.916 nan 8.250 nan 0.000 0.958 69 R N 1.359 121.898 120.500 0.065 0.000 3.286 69 R HA -0.176 4.164 4.340 -0.000 0.000 0.524 69 R C -0.948 175.446 176.300 0.157 0.000 0.855 69 R CA 1.539 57.690 56.100 0.085 0.000 1.580 69 R CB -1.571 28.798 30.300 0.114 0.000 2.083 69 R HN 0.725 nan 8.270 nan 0.000 0.541 70 H N -1.089 117.985 119.070 0.008 0.000 1.609 70 H HA -0.194 4.362 4.556 -0.000 0.000 0.119 70 H C 0.793 176.125 175.328 0.007 0.000 1.456 70 H CA 1.743 57.795 56.048 0.007 0.000 1.836 70 H CB -1.081 28.686 29.762 0.007 0.000 2.167 70 H HN 0.918 nan 8.280 nan 0.000 0.944 71 G N -0.454 108.449 108.800 0.172 0.000 2.487 71 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 71 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 71 G C 0.943 175.891 174.900 0.079 0.000 1.988 71 G CA 0.604 45.759 45.100 0.091 0.000 0.724 71 G HN 0.498 nan 8.290 nan 0.000 0.755 72 Q N 0.257 120.098 119.800 0.068 0.000 2.124 72 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 72 Q C 1.621 177.633 176.000 0.020 0.000 0.977 72 Q CA 0.740 56.566 55.803 0.039 0.000 0.850 72 Q CB -0.029 28.727 28.738 0.031 0.000 0.901 72 Q HN 0.090 nan 8.270 nan 0.000 0.429 73 R N -0.074 120.441 120.500 0.025 0.000 2.668 73 R HA 0.510 4.850 4.340 -0.000 0.000 0.268 73 R C -0.056 176.195 176.300 -0.081 0.000 1.232 73 R CA -0.355 55.674 56.100 -0.118 0.000 1.166 73 R CB 0.237 30.310 30.300 -0.379 0.000 1.179 73 R HN 0.101 nan 8.270 nan 0.000 0.606 74 I N -2.724 117.725 120.570 -0.201 0.000 3.244 74 I HA 0.529 4.699 4.170 -0.000 0.000 0.314 74 I C -0.987 175.092 176.117 -0.063 0.000 1.342 74 I CA -0.257 61.016 61.300 -0.045 0.000 0.925 74 I CB 2.273 40.268 38.000 -0.009 0.000 1.321 74 I HN 0.691 nan 8.210 nan 0.000 0.500 75 G N 1.455 110.272 108.800 0.028 0.000 2.523 75 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 75 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 75 G C -2.113 172.814 174.900 0.045 0.000 1.450 75 G CA -0.732 44.389 45.100 0.035 0.000 0.790 75 G HN 0.598 nan 8.290 nan 0.000 0.496 76 R N -0.435 120.090 120.500 0.041 0.000 2.774 76 R HA 0.566 4.906 4.340 -0.000 0.000 0.272 76 R C -0.079 176.252 176.300 0.052 0.000 1.000 76 R CA -0.831 55.297 56.100 0.047 0.000 0.906 76 R CB 1.960 32.284 30.300 0.040 0.000 1.227 76 R HN 0.639 nan 8.270 nan 0.000 0.468 77 R N 0.235 120.773 120.500 0.063 0.000 2.571 77 R HA 0.274 4.614 4.340 -0.000 0.000 0.259 77 R C -0.013 176.339 176.300 0.087 0.000 1.226 77 R CA -0.419 55.724 56.100 0.071 0.000 1.157 77 R CB 0.665 31.014 30.300 0.081 0.000 1.220 77 R HN 0.443 nan 8.270 nan 0.000 0.605 78 S N -0.384 115.380 115.700 0.107 0.000 2.713 78 S HA 0.147 4.617 4.470 -0.000 0.000 0.283 78 S C -0.835 173.881 174.600 0.194 0.000 1.161 78 S CA -0.820 57.453 58.200 0.121 0.000 0.999 78 S CB 0.813 64.076 63.200 0.106 0.000 1.039 78 S HN 0.318 nan 8.310 nan 0.000 0.548 79 D N 2.794 123.282 120.400 0.147 0.000 2.264 79 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 79 D C -0.132 176.290 176.300 0.203 0.000 1.113 79 D CA -0.123 53.951 54.000 0.123 0.000 0.871 79 D CB 0.522 41.334 40.800 0.019 0.000 1.167 79 D HN 0.541 nan 8.370 nan 0.000 0.447 80 W N 0.812 122.113 121.300 0.002 0.000 2.804 80 W HA 0.609 5.269 4.660 -0.000 0.000 0.352 80 W C -0.421 176.089 176.519 -0.016 0.000 1.153 80 W CA -1.178 56.164 57.345 -0.004 0.000 1.119 80 W CB 0.622 30.082 29.460 -0.000 0.000 1.448 80 W HN 0.120 nan 8.180 nan 0.000 0.600 81 K N 1.338 121.823 120.400 0.141 0.000 2.267 81 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 81 K C -0.610 176.021 176.600 0.051 0.000 0.954 81 K CA -0.536 55.736 56.287 -0.025 0.000 0.824 81 K CB 2.291 34.800 32.500 0.015 0.000 1.167 81 K HN 0.440 nan 8.250 nan 0.000 0.431 82 K N 0.678 121.045 120.400 -0.055 0.000 2.280 82 K HA 0.553 4.873 4.320 -0.000 0.000 0.234 82 K C -0.215 176.428 176.600 0.072 0.000 1.028 82 K CA -0.486 55.828 56.287 0.044 0.000 0.882 82 K CB 1.823 34.334 32.500 0.019 0.000 1.194 82 K HN 0.691 nan 8.250 nan 0.000 0.458 83 A N 0.150 123.043 122.820 0.120 0.000 2.083 83 A HA 0.213 4.533 4.320 -0.000 0.000 0.209 83 A C -0.810 176.892 177.584 0.198 0.000 1.969 83 A CA 0.300 52.393 52.037 0.093 0.000 0.933 83 A CB -0.340 18.671 19.000 0.018 0.000 1.304 83 A HN 0.712 nan 8.150 nan 0.000 0.621 84 Y N -0.882 119.398 120.300 -0.033 0.000 2.908 84 Y HA -0.172 4.378 4.550 -0.000 0.000 0.107 84 Y C 1.157 177.038 175.900 -0.033 0.000 1.948 84 Y CA 0.185 58.268 58.100 -0.028 0.000 1.029 84 Y CB -1.803 36.640 38.460 -0.028 0.000 1.668 84 Y HN 0.085 nan 8.280 nan 0.000 0.326 85 V N 1.249 121.166 119.914 0.005 0.000 2.307 85 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 85 V C 1.414 177.518 176.094 0.017 0.000 1.045 85 V CA 2.504 64.798 62.300 -0.010 0.000 1.024 85 V CB -0.531 31.254 31.823 -0.063 0.000 0.651 85 V HN 1.323 nan 8.190 nan 0.000 0.449 86 T N -2.089 112.480 114.554 0.025 0.000 3.716 86 T HA -0.227 4.123 4.350 -0.000 0.000 0.395 86 T C -0.515 174.192 174.700 0.012 0.000 0.763 86 T CA 0.370 62.488 62.100 0.031 0.000 2.091 86 T CB -2.465 66.428 68.868 0.041 0.000 1.750 86 T HN 0.389 nan 8.240 nan 0.000 0.788 87 L N 1.465 122.689 121.223 0.002 0.000 2.529 87 L HA 0.179 4.519 4.340 -0.000 0.000 0.287 87 L C 1.848 178.724 176.870 0.009 0.000 1.241 87 L CA 0.171 55.012 54.840 0.002 0.000 0.857 87 L CB 0.401 42.460 42.059 0.001 0.000 1.113 87 L HN 0.583 nan 8.230 nan 0.000 0.504 88 K N 2.504 122.910 120.400 0.011 0.000 2.005 88 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 88 K C 0.864 177.471 176.600 0.013 0.000 1.033 88 K CA 1.704 57.998 56.287 0.012 0.000 1.012 88 K CB 0.036 32.544 32.500 0.014 0.000 1.106 88 K HN 0.715 nan 8.250 nan 0.000 0.452 89 E N -1.104 119.104 120.200 0.014 0.000 2.940 89 E HA 0.077 4.427 4.350 -0.000 0.000 0.203 89 E C 0.654 177.263 176.600 0.014 0.000 0.995 89 E CA -0.055 56.353 56.400 0.013 0.000 1.396 89 E CB 0.541 30.248 29.700 0.011 0.000 1.310 89 E HN 0.386 nan 8.360 nan 0.000 0.613 90 G N 3.731 112.540 108.800 0.016 0.000 2.852 90 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.280 90 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.280 90 G C 0.046 174.959 174.900 0.021 0.000 0.731 90 G CA -0.128 44.982 45.100 0.017 0.000 2.037 90 G HN 0.014 nan 8.290 nan 0.000 0.560 91 Q N 1.584 121.396 119.800 0.019 0.000 2.262 91 Q HA 0.006 4.346 4.340 -0.000 0.000 0.298 91 Q C 0.022 176.039 176.000 0.028 0.000 1.083 91 Q CA 0.531 56.348 55.803 0.023 0.000 0.962 91 Q CB 0.649 29.398 28.738 0.018 0.000 1.104 91 Q HN 0.537 nan 8.270 nan 0.000 0.376 92 N N 1.573 120.298 118.700 0.041 0.000 2.683 92 N HA 0.450 5.190 4.740 -0.000 0.000 0.135 92 N C 0.164 175.709 175.510 0.059 0.000 1.546 92 N CA -0.120 52.956 53.050 0.045 0.000 1.140 92 N CB 0.311 38.828 38.487 0.050 0.000 1.077 92 N HN 0.281 nan 8.380 nan 0.000 0.390 93 L N 0.000 121.281 121.223 0.096 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.916 54.840 0.126 0.000 0.813 93 L CB 0.000 42.075 42.059 0.028 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502