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 1oco_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.076 113.624 115.700 -0.000 0.000 3.000 2 S HA 0.506 4.976 4.470 -0.000 0.000 0.826 2 S C 0.165 174.765 174.600 -0.000 0.000 0.910 2 S CA 0.853 59.053 58.200 -0.000 0.000 1.391 2 S CB -1.230 61.970 63.200 0.000 0.000 0.990 2 S HN 3.339 nan 8.310 nan 0.000 0.237 3 G N 1.063 109.863 108.800 -0.000 0.000 2.357 3 G HA2 0.545 4.505 3.960 -0.000 0.000 0.643 3 G HA3 0.545 4.505 3.960 -0.000 0.000 0.643 3 G C 0.029 174.929 174.900 -0.000 0.000 1.358 3 G CA 0.374 45.474 45.100 -0.000 0.000 0.986 3 G HN 1.952 nan 8.290 nan 0.000 0.620 4 G N -2.395 106.405 108.800 -0.000 0.000 3.247 4 G HA2 0.932 4.892 3.960 -0.000 0.000 0.226 4 G HA3 0.932 4.892 3.960 -0.000 0.000 0.226 4 G C 0.913 175.812 174.900 -0.001 0.000 1.220 4 G CA 0.927 46.027 45.100 -0.000 0.000 0.875 4 G HN 2.519 nan 8.290 nan 0.000 0.606 5 G N -2.249 106.550 108.800 -0.001 0.000 2.336 5 G HA2 0.137 4.097 3.960 -0.000 0.000 0.194 5 G HA3 0.137 4.097 3.960 -0.000 0.000 0.194 5 G C 0.397 175.296 174.900 -0.001 0.000 0.999 5 G CA 0.761 45.861 45.100 -0.001 0.000 0.669 5 G HN 2.008 nan 8.290 nan 0.000 0.482 6 V N 0.922 120.835 119.914 -0.001 0.000 2.439 6 V HA 0.823 4.943 4.120 -0.000 0.000 0.282 6 V C -1.508 174.585 176.094 -0.002 0.000 1.039 6 V CA -1.811 60.488 62.300 -0.002 0.000 0.913 6 V CB 0.847 32.669 31.823 -0.002 0.000 0.983 6 V HN 0.136 nan 8.190 nan 0.000 0.460 7 P HA 0.343 nan 4.420 nan 0.000 0.270 7 P C -0.011 177.288 177.300 -0.002 0.000 1.223 7 P CA -0.009 63.089 63.100 -0.002 0.000 0.785 7 P CB 0.333 32.031 31.700 -0.004 0.000 0.923 8 T N -2.710 111.842 114.554 -0.002 0.000 2.936 8 T HA 0.265 4.615 4.350 -0.000 0.000 0.282 8 T C 0.662 175.361 174.700 -0.003 0.000 1.003 8 T CA -0.599 61.501 62.100 -0.002 0.000 1.005 8 T CB 0.990 69.858 68.868 -0.000 0.000 1.097 8 T HN 0.155 nan 8.240 nan 0.000 0.532 9 D N -0.099 120.300 120.400 -0.003 0.000 2.117 9 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 9 D C 1.911 178.209 176.300 -0.003 0.000 0.982 9 D CA 0.786 54.783 54.000 -0.005 0.000 0.828 9 D CB -0.144 40.653 40.800 -0.004 0.000 0.967 9 D HN 0.654 nan 8.370 nan 0.000 0.464 10 E N 0.812 121.012 120.200 0.000 0.000 2.273 10 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 10 E C 1.392 177.994 176.600 0.002 0.000 1.002 10 E CA 0.946 57.348 56.400 0.003 0.000 0.828 10 E CB 0.159 29.862 29.700 0.005 0.000 0.747 10 E HN 0.661 nan 8.360 nan 0.000 0.491 11 E N -1.572 118.628 120.200 0.000 0.000 2.572 11 E HA 0.057 4.407 4.350 -0.000 0.000 0.220 11 E C 1.652 178.250 176.600 -0.003 0.000 0.945 11 E CA -0.133 56.267 56.400 -0.000 0.000 1.070 11 E CB 0.166 29.866 29.700 0.000 0.000 1.090 11 E HN 0.013 nan 8.360 nan 0.000 0.506 12 Q N 0.649 120.446 119.800 -0.005 0.000 2.179 12 Q HA 0.346 4.686 4.340 -0.000 0.000 0.244 12 Q C -0.071 175.922 176.000 -0.012 0.000 0.808 12 Q CA 0.140 55.938 55.803 -0.008 0.000 0.955 12 Q CB 1.121 29.855 28.738 -0.007 0.000 1.141 12 Q HN 0.249 nan 8.270 nan 0.000 0.485 13 A N 0.807 123.619 122.820 -0.013 0.000 2.488 13 A HA 0.372 4.692 4.320 -0.000 0.000 0.249 13 A C 0.182 177.751 177.584 -0.024 0.000 1.083 13 A CA 0.432 52.457 52.037 -0.020 0.000 0.768 13 A CB 0.708 19.697 19.000 -0.020 0.000 1.017 13 A HN 0.277 nan 8.150 nan 0.000 0.496 14 T N 1.523 116.058 114.554 -0.032 0.000 2.688 14 T HA 0.663 5.013 4.350 -0.000 0.000 0.249 14 T C 1.145 175.810 174.700 -0.059 0.000 0.944 14 T CA 1.000 63.078 62.100 -0.037 0.000 1.058 14 T CB 0.053 68.903 68.868 -0.031 0.000 1.673 14 T HN 2.369 nan 8.240 nan 0.000 0.565 15 G N 0.801 109.562 108.800 -0.065 0.000 2.530 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.405 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.405 15 G C 0.842 175.654 174.900 -0.147 0.000 1.363 15 G CA 0.567 45.611 45.100 -0.094 0.000 0.927 15 G HN 0.980 nan 8.290 nan 0.000 0.525 16 L N 0.708 121.817 121.223 -0.191 0.000 2.265 16 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 16 L C 2.521 179.233 176.870 -0.262 0.000 1.117 16 L CA 2.831 57.483 54.840 -0.313 0.000 0.782 16 L CB -0.806 41.031 42.059 -0.369 0.000 0.914 16 L HN 0.814 nan 8.230 nan 0.000 0.441 17 E N -0.471 119.632 120.200 -0.162 0.000 2.051 17 E HA -0.300 4.050 4.350 -0.000 0.000 0.192 17 E C 2.387 178.934 176.600 -0.088 0.000 0.991 17 E CA 1.240 57.574 56.400 -0.111 0.000 0.799 17 E CB -0.103 29.552 29.700 -0.074 0.000 0.748 17 E HN 0.496 nan 8.360 nan 0.000 0.449 18 R N 0.511 120.961 120.500 -0.082 0.000 2.096 18 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 18 R C 2.159 178.433 176.300 -0.042 0.000 1.127 18 R CA 1.693 57.764 56.100 -0.049 0.000 0.968 18 R CB -0.014 30.262 30.300 -0.040 0.000 0.861 18 R HN 0.208 nan 8.270 nan 0.000 0.440 19 E N -0.279 119.854 120.200 -0.111 0.000 2.085 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 19 E C 1.911 178.546 176.600 0.059 0.000 0.994 19 E CA 1.627 57.964 56.400 -0.106 0.000 0.801 19 E CB -0.034 29.405 29.700 -0.434 0.000 0.743 19 E HN 0.314 nan 8.360 nan 0.000 0.453 20 V N 0.037 119.938 119.914 -0.022 0.000 2.871 20 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 20 V C 1.987 178.126 176.094 0.076 0.000 1.082 20 V CA 1.316 63.669 62.300 0.089 0.000 1.105 20 V CB -0.109 31.734 31.823 0.032 0.000 0.713 20 V HN 0.268 nan 8.190 nan 0.000 0.473 21 M N -0.078 119.541 119.600 0.032 0.000 2.059 21 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 21 M C 2.082 178.412 176.300 0.051 0.000 1.072 21 M CA 2.554 57.873 55.300 0.032 0.000 1.117 21 M CB -0.217 32.389 32.600 0.011 0.000 1.320 21 M HN 0.413 nan 8.290 nan 0.000 0.408 22 L N 0.283 121.544 121.223 0.063 0.000 1.994 22 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 22 L C 2.834 179.756 176.870 0.086 0.000 1.071 22 L CA 1.292 56.174 54.840 0.070 0.000 0.745 22 L CB -1.300 40.807 42.059 0.080 0.000 0.892 22 L HN 0.450 nan 8.230 nan 0.000 0.431 23 A N 0.330 123.231 122.820 0.135 0.000 1.927 23 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 23 A C 2.538 180.176 177.584 0.089 0.000 1.185 23 A CA 2.287 54.404 52.037 0.134 0.000 0.639 23 A CB -0.904 18.233 19.000 0.229 0.000 0.820 23 A HN 0.454 nan 8.150 nan 0.000 0.451 24 A N 0.553 123.427 122.820 0.090 0.000 1.902 24 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 24 A C 2.185 179.796 177.584 0.045 0.000 1.181 24 A CA 1.826 53.903 52.037 0.065 0.000 0.623 24 A CB -0.527 18.510 19.000 0.061 0.000 0.818 24 A HN 0.765 nan 8.150 nan 0.000 0.443 25 R N -0.397 120.128 120.500 0.042 0.000 2.189 25 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 25 R C 1.360 177.676 176.300 0.025 0.000 1.074 25 R CA 1.471 57.589 56.100 0.030 0.000 0.991 25 R CB -0.310 30.006 30.300 0.027 0.000 0.883 25 R HN 0.333 nan 8.270 nan 0.000 0.457 26 K N 0.177 120.594 120.400 0.029 0.000 2.487 26 K HA 0.140 4.460 4.320 -0.000 0.000 0.192 26 K C 0.843 177.451 176.600 0.013 0.000 1.027 26 K CA 0.530 56.828 56.287 0.018 0.000 1.054 26 K CB 0.552 33.062 32.500 0.016 0.000 0.824 26 K HN 0.531 nan 8.250 nan 0.000 0.510 27 G N 0.885 109.697 108.800 0.019 0.000 2.320 27 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.242 27 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.242 27 G C -0.012 174.898 174.900 0.015 0.000 1.033 27 G CA 0.020 45.129 45.100 0.016 0.000 0.620 27 G HN 0.373 nan 8.290 nan 0.000 0.517 28 Q N 0.416 120.223 119.800 0.012 0.000 2.368 28 Q HA 0.548 4.888 4.340 -0.000 0.000 0.237 28 Q C -0.344 175.674 176.000 0.030 0.000 0.987 28 Q CA 0.388 56.193 55.803 0.003 0.000 0.896 28 Q CB 0.987 29.708 28.738 -0.028 0.000 1.241 28 Q HN 0.233 nan 8.270 nan 0.000 0.485 29 D N 0.489 120.904 120.400 0.025 0.000 2.513 29 D HA 0.207 4.847 4.640 -0.000 0.000 0.295 29 D C -1.945 174.389 176.300 0.056 0.000 1.202 29 D CA -1.848 52.190 54.000 0.063 0.000 0.849 29 D CB 0.756 41.592 40.800 0.061 0.000 1.116 29 D HN 0.260 nan 8.370 nan 0.000 0.502 30 P HA -0.104 nan 4.420 nan 0.000 0.226 30 P C 0.369 177.518 177.300 -0.252 0.000 1.153 30 P CA 0.603 63.677 63.100 -0.045 0.000 0.777 30 P CB 0.087 31.675 31.700 -0.186 0.000 0.794 31 Y N 0.090 120.487 120.300 0.162 0.000 2.571 31 Y HA 0.226 4.776 4.550 -0.000 0.000 0.275 31 Y C 0.767 176.700 175.900 0.055 0.000 1.179 31 Y CA -0.523 57.633 58.100 0.094 0.000 1.242 31 Y CB -0.764 37.741 38.460 0.074 0.000 1.126 31 Y HN -0.071 nan 8.280 nan 0.000 0.524 32 N N 0.471 119.238 118.700 0.112 0.000 2.727 32 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 32 N C 0.804 176.362 175.510 0.080 0.000 1.048 32 N CA 0.912 54.008 53.050 0.077 0.000 0.714 32 N CB -1.303 37.210 38.487 0.043 0.000 0.959 32 N HN 0.495 nan 8.380 nan 0.000 0.544 33 I N -0.778 119.849 120.570 0.096 0.000 2.500 33 I HA -0.093 4.077 4.170 -0.000 0.000 0.252 33 I C 0.777 176.926 176.117 0.053 0.000 1.142 33 I CA 0.860 62.205 61.300 0.075 0.000 1.451 33 I CB 0.183 38.234 38.000 0.085 0.000 1.093 33 I HN 0.044 nan 8.210 nan 0.000 0.430 34 L N -0.095 121.159 121.223 0.051 0.000 2.365 34 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 34 L C 0.233 177.122 176.870 0.032 0.000 1.033 34 L CA -0.622 54.241 54.840 0.038 0.000 0.802 34 L CB 0.787 42.867 42.059 0.036 0.000 1.267 34 L HN -0.126 nan 8.230 nan 0.000 0.457 35 A N 1.130 123.965 122.820 0.025 0.000 2.289 35 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 35 A C -2.314 175.282 177.584 0.021 0.000 1.208 35 A CA -1.263 50.786 52.037 0.020 0.000 0.845 35 A CB -0.421 18.588 19.000 0.015 0.000 1.125 35 A HN 0.547 nan 8.150 nan 0.000 0.517 36 P HA 0.121 nan 4.420 nan 0.000 0.266 36 P C -0.716 176.599 177.300 0.026 0.000 1.195 36 P CA 0.154 63.271 63.100 0.028 0.000 0.768 36 P CB 0.454 32.174 31.700 0.034 0.000 0.838 37 K N 1.624 122.039 120.400 0.025 0.000 2.185 37 K HA 0.662 4.982 4.320 -0.000 0.000 0.269 37 K C -0.080 176.534 176.600 0.024 0.000 0.987 37 K CA -0.821 55.478 56.287 0.020 0.000 0.865 37 K CB 1.188 33.697 32.500 0.015 0.000 1.090 37 K HN 0.413 nan 8.250 nan 0.000 0.450 38 A N 2.368 125.201 122.820 0.022 0.000 2.406 38 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 38 A C 0.525 178.111 177.584 0.003 0.000 1.082 38 A CA 0.039 52.087 52.037 0.019 0.000 0.786 38 A CB -0.111 18.898 19.000 0.016 0.000 1.029 38 A HN 0.888 nan 8.150 nan 0.000 0.495 39 T N -2.174 112.374 114.554 -0.011 0.000 2.870 39 T HA 0.468 4.818 4.350 -0.000 0.000 0.277 39 T C 1.269 175.952 174.700 -0.029 0.000 1.000 39 T CA 0.152 62.241 62.100 -0.018 0.000 0.982 39 T CB 0.811 69.665 68.868 -0.022 0.000 1.249 39 T HN 1.311 nan 8.240 nan 0.000 0.589 40 S N -0.592 115.092 115.700 -0.027 0.000 2.465 40 S HA 0.123 4.593 4.470 -0.000 0.000 0.241 40 S C 2.050 176.631 174.600 -0.032 0.000 1.000 40 S CA 0.925 59.109 58.200 -0.026 0.000 0.964 40 S CB -1.548 61.638 63.200 -0.023 0.000 0.763 40 S HN 2.266 nan 8.310 nan 0.000 0.512 41 G N 1.510 110.279 108.800 -0.052 0.000 2.187 41 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 41 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 41 G C 0.319 175.244 174.900 0.041 0.000 1.000 41 G CA 0.860 45.921 45.100 -0.065 0.000 0.718 41 G HN 1.240 nan 8.290 nan 0.000 0.519 42 T N -2.879 111.668 114.554 -0.011 0.000 2.698 42 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 42 T C 1.442 175.969 174.700 -0.289 0.000 1.007 42 T CA 0.616 62.684 62.100 -0.054 0.000 0.980 42 T CB 1.175 70.000 68.868 -0.072 0.000 1.036 42 T HN 0.279 nan 8.240 nan 0.000 0.526 43 K N 0.335 120.408 120.400 -0.544 0.000 2.211 43 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 43 K C 1.858 178.250 176.600 -0.346 0.000 1.050 43 K CA 1.264 57.061 56.287 -0.817 0.000 0.945 43 K CB -0.005 32.163 32.500 -0.555 0.000 0.732 43 K HN 0.780 nan 8.250 nan 0.000 0.451 44 E N -0.488 119.589 120.200 -0.205 0.000 2.481 44 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 44 E C -0.333 176.218 176.600 -0.081 0.000 1.027 44 E CA 0.265 56.597 56.400 -0.114 0.000 0.900 44 E CB 0.491 30.142 29.700 -0.082 0.000 0.993 44 E HN 0.107 nan 8.360 nan 0.000 0.482 45 D N 1.783 122.129 120.400 -0.089 0.000 2.997 45 D HA 0.191 4.831 4.640 -0.000 0.000 0.362 45 D C -2.607 173.661 176.300 -0.053 0.000 1.298 45 D CA -2.037 51.930 54.000 -0.056 0.000 0.756 45 D CB 0.858 41.631 40.800 -0.045 0.000 1.216 45 D HN -0.050 nan 8.370 nan 0.000 0.496 46 P HA 0.081 nan 4.420 nan 0.000 0.272 46 P C -0.170 177.110 177.300 -0.034 0.000 1.230 46 P CA -0.343 62.739 63.100 -0.030 0.000 0.788 46 P CB 0.874 32.591 31.700 0.028 0.000 0.949 47 N N 1.755 120.399 118.700 -0.093 0.000 2.470 47 N HA 0.124 4.864 4.740 -0.000 0.000 0.268 47 N C -0.112 175.459 175.510 0.101 0.000 1.136 47 N CA -0.086 52.961 53.050 -0.006 0.000 0.961 47 N CB 0.318 38.792 38.487 -0.022 0.000 1.067 47 N HN 0.353 nan 8.380 nan 0.000 0.468 48 L N 2.732 124.006 121.223 0.085 0.000 2.295 48 L HA 0.226 4.566 4.340 -0.000 0.000 0.288 48 L C 0.048 176.981 176.870 0.104 0.000 1.079 48 L CA -0.605 54.289 54.840 0.091 0.000 0.830 48 L CB 0.746 42.839 42.059 0.055 0.000 1.200 48 L HN 0.120 nan 8.230 nan 0.000 0.438 49 V N 5.915 125.906 119.914 0.128 0.000 2.339 49 V HA 0.221 4.341 4.120 -0.000 0.000 0.261 49 V C -1.959 174.185 176.094 0.083 0.000 1.058 49 V CA -1.604 60.757 62.300 0.101 0.000 0.897 49 V CB 0.576 32.457 31.823 0.097 0.000 1.052 49 V HN 0.553 nan 8.190 nan 0.000 0.480 50 P HA 0.273 nan 4.420 nan 0.000 0.272 50 P C -0.380 176.980 177.300 0.101 0.000 1.223 50 P CA 0.143 63.301 63.100 0.095 0.000 0.784 50 P CB 0.834 32.603 31.700 0.115 0.000 0.923 51 S N 1.602 117.370 115.700 0.114 0.000 2.535 51 S HA 0.353 4.823 4.470 -0.000 0.000 0.272 51 S C 0.018 174.672 174.600 0.089 0.000 1.149 51 S CA -0.621 57.623 58.200 0.074 0.000 0.888 51 S CB 0.508 63.749 63.200 0.067 0.000 1.110 51 S HN 0.408 nan 8.310 nan 0.000 0.463 52 I N 3.503 124.080 120.570 0.012 0.000 3.749 52 I HA 0.182 4.352 4.170 -0.000 0.000 0.314 52 I C -0.007 176.128 176.117 0.030 0.000 1.267 52 I CA 0.797 62.106 61.300 0.016 0.000 1.169 52 I CB -0.478 37.457 38.000 -0.108 0.000 1.009 52 I HN 0.707 nan 8.210 nan 0.000 0.444 53 T N -0.554 114.026 114.554 0.043 0.000 2.584 53 T HA 0.210 4.560 4.350 -0.000 0.000 0.273 53 T C 0.408 175.145 174.700 0.061 0.000 0.978 53 T CA -0.527 61.601 62.100 0.046 0.000 1.159 53 T CB 0.529 69.425 68.868 0.045 0.000 1.556 53 T HN 0.144 nan 8.240 nan 0.000 0.472 54 N N 1.148 119.888 118.700 0.066 0.000 2.200 54 N HA 0.168 4.908 4.740 -0.000 0.000 0.224 54 N C -0.487 175.100 175.510 0.128 0.000 1.179 54 N CA -0.448 52.655 53.050 0.089 0.000 0.877 54 N CB 0.343 38.875 38.487 0.076 0.000 1.072 54 N HN 0.784 nan 8.380 nan 0.000 0.519 55 K N -0.826 119.638 120.400 0.108 0.000 2.572 55 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 55 K C -1.522 175.220 176.600 0.236 0.000 0.932 55 K CA -0.852 55.495 56.287 0.100 0.000 0.838 55 K CB 2.285 34.738 32.500 -0.078 0.000 1.366 55 K HN -0.005 nan 8.250 nan 0.000 0.425 56 R N 3.212 123.854 120.500 0.236 0.000 2.651 56 R HA 0.428 4.768 4.340 -0.000 0.000 0.278 56 R C -1.036 175.215 176.300 -0.081 0.000 1.010 56 R CA -0.756 55.424 56.100 0.133 0.000 0.896 56 R CB 1.519 31.837 30.300 0.031 0.000 1.211 56 R HN 0.777 nan 8.270 nan 0.000 0.456 57 I N 3.915 124.239 120.570 -0.411 0.000 2.556 57 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 57 I C -0.209 175.667 176.117 -0.401 0.000 1.114 57 I CA -0.290 60.633 61.300 -0.630 0.000 1.418 57 I CB 1.332 38.845 38.000 -0.812 0.000 1.394 57 I HN 0.248 nan 8.210 nan 0.000 0.552 58 V N 5.137 124.696 119.914 -0.590 0.000 2.540 58 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 58 V C 0.393 176.020 176.094 -0.779 0.000 1.035 58 V CA -0.544 61.292 62.300 -0.774 0.000 0.873 58 V CB 1.828 32.864 31.823 -1.312 0.000 0.992 58 V HN 0.905 nan 8.190 nan 0.000 0.428 59 G N 2.013 110.381 108.800 -0.719 0.000 2.417 59 G HA2 0.514 4.474 3.960 -0.000 0.000 0.320 59 G HA3 0.514 4.474 3.960 -0.000 0.000 0.320 59 G C -0.919 173.500 174.900 -0.801 0.000 1.204 59 G CA -0.359 43.975 45.100 -1.276 0.000 0.923 59 G HN 0.819 nan 8.290 nan 0.000 0.466 60 C N 4.495 123.428 119.300 -0.612 0.000 2.319 60 C HA 0.596 5.056 4.460 -0.000 0.000 0.323 60 C C 0.317 175.165 174.990 -0.236 0.000 1.277 60 C CA -0.896 57.962 59.018 -0.265 0.000 1.517 60 C CB -0.509 27.238 27.740 0.012 0.000 2.206 60 C HN 0.618 nan 8.230 nan 0.000 0.486 61 I N 7.625 128.097 120.570 -0.164 0.000 2.243 61 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 61 I C 1.438 177.524 176.117 -0.052 0.000 1.140 61 I CA -0.345 60.883 61.300 -0.121 0.000 1.289 61 I CB 0.053 37.991 38.000 -0.103 0.000 1.498 61 I HN 0.797 nan 8.210 nan 0.000 0.561 62 C N 2.521 121.798 119.300 -0.038 0.000 2.349 62 C HA -0.195 4.265 4.460 -0.000 0.000 0.274 62 C C 1.359 176.344 174.990 -0.008 0.000 1.178 62 C CA 1.025 60.039 59.018 -0.007 0.000 1.769 62 C CB -0.932 26.805 27.740 -0.005 0.000 2.047 62 C HN 0.600 nan 8.230 nan 0.000 0.448 63 E N -0.443 119.748 120.200 -0.015 0.000 2.212 63 E HA 0.148 4.498 4.350 -0.000 0.000 0.268 63 E C 0.549 177.140 176.600 -0.015 0.000 0.902 63 E CA -0.315 56.078 56.400 -0.011 0.000 0.779 63 E CB 1.305 30.999 29.700 -0.009 0.000 1.172 63 E HN 0.378 nan 8.360 nan 0.000 0.409 64 E N 2.250 122.443 120.200 -0.011 0.000 2.110 64 E HA -0.296 4.054 4.350 -0.000 0.000 0.225 64 E C 0.269 176.862 176.600 -0.012 0.000 1.063 64 E CA 1.940 58.333 56.400 -0.011 0.000 0.906 64 E CB 0.137 29.833 29.700 -0.007 0.000 0.795 64 E HN 0.422 nan 8.360 nan 0.000 0.479 65 D N 0.573 120.967 120.400 -0.010 0.000 2.336 65 D HA 0.065 4.705 4.640 -0.000 0.000 0.228 65 D C -0.353 175.941 176.300 -0.010 0.000 1.120 65 D CA -0.009 53.986 54.000 -0.008 0.000 0.839 65 D CB -0.549 40.248 40.800 -0.005 0.000 0.932 65 D HN 0.216 nan 8.370 nan 0.000 0.509 66 N N 0.384 119.075 118.700 -0.015 0.000 2.412 66 N HA -0.049 4.691 4.740 -0.000 0.000 0.254 66 N C 1.332 176.832 175.510 -0.017 0.000 1.232 66 N CA 0.161 53.200 53.050 -0.018 0.000 0.880 66 N CB 0.870 39.340 38.487 -0.028 0.000 1.076 66 N HN 0.031 nan 8.380 nan 0.000 0.458 67 S N 0.224 115.919 115.700 -0.008 0.000 2.503 67 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 67 S C 0.533 175.136 174.600 0.004 0.000 0.999 67 S CA 0.022 58.223 58.200 0.000 0.000 0.914 67 S CB 0.340 63.544 63.200 0.007 0.000 0.782 67 S HN 0.427 nan 8.310 nan 0.000 0.520 68 T N 2.758 117.308 114.554 -0.007 0.000 2.758 68 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 68 T C -0.525 174.135 174.700 -0.067 0.000 0.981 68 T CA -0.529 61.568 62.100 -0.005 0.000 0.965 68 T CB 1.695 70.567 68.868 0.007 0.000 0.927 68 T HN 0.062 nan 8.240 nan 0.000 0.448 69 V N 4.829 124.676 119.914 -0.112 0.000 2.465 69 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 69 V C 0.234 176.045 176.094 -0.472 0.000 1.045 69 V CA -0.913 61.160 62.300 -0.380 0.000 0.938 69 V CB 1.007 32.463 31.823 -0.612 0.000 0.986 69 V HN 0.734 nan 8.190 nan 0.000 0.467 70 I N 4.198 124.520 120.570 -0.414 0.000 2.312 70 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 70 I C -0.317 175.627 176.117 -0.289 0.000 1.031 70 I CA -0.314 60.868 61.300 -0.197 0.000 1.293 70 I CB 0.674 38.665 38.000 -0.015 0.000 1.403 70 I HN 0.661 nan 8.210 nan 0.000 0.484 71 W N 8.286 129.601 121.300 0.026 0.000 2.449 71 W HA 0.605 5.265 4.660 -0.000 0.000 0.331 71 W C -0.247 176.313 176.519 0.068 0.000 1.119 71 W CA -0.466 56.821 57.345 -0.097 0.000 1.240 71 W CB 1.177 30.538 29.460 -0.165 0.000 1.251 71 W HN 0.370 nan 8.180 nan 0.000 0.576 72 F N -0.541 119.424 119.950 0.025 0.000 2.725 72 F HA 0.413 4.940 4.527 -0.000 0.000 0.311 72 F C -1.506 174.228 175.800 -0.110 0.000 1.121 72 F CA -2.463 55.519 58.000 -0.030 0.000 0.978 72 F CB 0.307 39.320 39.000 0.021 0.000 1.274 72 F HN 0.288 nan 8.300 nan 0.000 0.440 73 W N 4.277 125.659 121.300 0.137 0.000 2.303 73 W HA 0.507 5.167 4.660 -0.000 0.000 0.318 73 W C -0.346 176.158 176.519 -0.025 0.000 1.362 73 W CA -0.455 56.840 57.345 -0.083 0.000 1.234 73 W CB 1.039 30.366 29.460 -0.222 0.000 1.248 73 W HN 0.543 nan 8.180 nan 0.000 0.546 74 L N 5.758 127.063 121.223 0.137 0.000 2.275 74 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 74 L C 0.024 176.947 176.870 0.088 0.000 1.046 74 L CA -0.526 54.428 54.840 0.189 0.000 0.805 74 L CB 0.419 42.546 42.059 0.113 0.000 1.193 74 L HN 0.442 nan 8.230 nan 0.000 0.426 75 H N 3.859 123.061 119.070 0.219 0.000 2.567 75 H HA 0.213 4.769 4.556 -0.000 0.000 0.345 75 H C -0.591 174.808 175.328 0.118 0.000 1.169 75 H CA -0.820 55.317 56.048 0.147 0.000 1.227 75 H CB 1.945 31.770 29.762 0.105 0.000 1.607 75 H HN 0.457 nan 8.280 nan 0.000 0.534 76 K N 1.112 121.653 120.400 0.236 0.000 2.472 76 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 76 K C 0.218 176.893 176.600 0.126 0.000 1.028 76 K CA 0.690 57.065 56.287 0.147 0.000 1.045 76 K CB 0.032 32.596 32.500 0.107 0.000 0.902 76 K HN 0.941 nan 8.250 nan 0.000 0.478 77 G N 3.058 111.924 108.800 0.108 0.000 2.288 77 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.227 77 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.227 77 G C -1.415 173.540 174.900 0.091 0.000 1.339 77 G CA -0.823 44.329 45.100 0.086 0.000 1.057 77 G HN 0.517 nan 8.290 nan 0.000 0.470 78 E N 0.827 121.077 120.200 0.084 0.000 2.392 78 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 78 E C 0.884 177.558 176.600 0.123 0.000 1.024 78 E CA 0.402 56.854 56.400 0.086 0.000 0.903 78 E CB 1.239 30.981 29.700 0.070 0.000 0.963 78 E HN 1.043 nan 8.360 nan 0.000 0.432 79 A N 3.844 126.743 122.820 0.131 0.000 2.567 79 A HA -0.039 4.281 4.320 -0.000 0.000 0.240 79 A C 0.383 178.094 177.584 0.211 0.000 1.053 79 A CA 0.403 52.550 52.037 0.184 0.000 0.755 79 A CB 0.037 19.146 19.000 0.182 0.000 0.978 79 A HN 0.518 nan 8.150 nan 0.000 0.507 80 Q N 1.017 120.953 119.800 0.227 0.000 2.169 80 Q HA 0.649 4.989 4.340 -0.000 0.000 0.234 80 Q C -0.553 175.512 176.000 0.109 0.000 0.980 80 Q CA -0.632 55.272 55.803 0.169 0.000 0.941 80 Q CB 1.351 30.218 28.738 0.215 0.000 1.199 80 Q HN 0.782 nan 8.270 nan 0.000 0.496 81 R N -0.285 120.174 120.500 -0.068 0.000 2.686 81 R HA 0.355 4.695 4.340 -0.000 0.000 0.283 81 R C -1.002 175.134 176.300 -0.274 0.000 0.978 81 R CA -0.774 55.215 56.100 -0.184 0.000 0.897 81 R CB 1.623 31.689 30.300 -0.391 0.000 1.192 81 R HN 0.708 nan 8.270 nan 0.000 0.457 82 C N 4.002 123.258 119.300 -0.074 0.000 2.523 82 C HA 0.077 4.537 4.460 -0.000 0.000 0.406 82 C C -0.977 173.871 174.990 -0.236 0.000 1.449 82 C CA -1.156 57.765 59.018 -0.161 0.000 1.588 82 C CB -0.010 27.865 27.740 0.225 0.000 2.514 82 C HN 0.680 nan 8.230 nan 0.000 0.606 83 P HA -0.107 nan 4.420 nan 0.000 0.219 83 P C 1.488 178.733 177.300 -0.091 0.000 1.146 83 P CA 2.164 65.153 63.100 -0.185 0.000 0.808 83 P CB 0.032 31.636 31.700 -0.160 0.000 0.779 84 S N -1.891 113.776 115.700 -0.056 0.000 2.492 84 S HA -0.007 4.463 4.470 -0.000 0.000 0.218 84 S C 1.471 176.057 174.600 -0.025 0.000 1.016 84 S CA 0.552 58.735 58.200 -0.029 0.000 0.916 84 S CB -1.035 62.158 63.200 -0.012 0.000 0.791 84 S HN 0.329 nan 8.310 nan 0.000 0.513 85 C N -0.449 118.837 119.300 -0.023 0.000 3.359 85 C HA 0.807 5.267 4.460 -0.000 0.000 0.258 85 C C 1.659 176.624 174.990 -0.042 0.000 1.840 85 C CA -0.575 58.431 59.018 -0.019 0.000 1.746 85 C CB -0.638 27.103 27.740 0.002 0.000 3.306 85 C HN 0.863 nan 8.230 nan 0.000 0.485 86 G N 1.669 110.418 108.800 -0.084 0.000 2.675 86 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.312 86 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.312 86 G C 0.295 175.067 174.900 -0.213 0.000 1.186 86 G CA 1.088 46.093 45.100 -0.158 0.000 0.965 86 G HN 1.808 nan 8.290 nan 0.000 0.548 87 T N 1.055 115.500 114.554 -0.181 0.000 0.814 87 T HA -0.114 4.236 4.350 -0.000 0.000 0.743 87 T C 0.035 174.514 174.700 -0.369 0.000 0.988 87 T CA 1.646 63.633 62.100 -0.188 0.000 3.927 87 T CB -0.750 68.068 68.868 -0.083 0.000 2.218 87 T HN 1.032 nan 8.240 nan 0.000 0.384 88 H N 1.648 120.564 119.070 -0.257 0.000 2.525 88 H HA 0.596 5.152 4.556 -0.000 0.000 0.339 88 H C -0.254 174.810 175.328 -0.441 0.000 1.109 88 H CA -0.075 55.851 56.048 -0.203 0.000 1.352 88 H CB 0.527 30.232 29.762 -0.095 0.000 1.461 88 H HN 0.576 nan 8.280 nan 0.000 0.533 89 Y N 0.562 120.982 120.300 0.199 0.000 2.421 89 Y HA 0.310 4.860 4.550 -0.000 0.000 0.339 89 Y C -0.147 175.848 175.900 0.157 0.000 0.996 89 Y CA -0.935 57.264 58.100 0.165 0.000 1.046 89 Y CB 1.865 40.439 38.460 0.190 0.000 1.226 89 Y HN 0.477 nan 8.280 nan 0.000 0.445 90 K N 3.685 124.232 120.400 0.245 0.000 2.502 90 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 90 K C -1.292 175.401 176.600 0.155 0.000 0.947 90 K CA -0.802 55.592 56.287 0.179 0.000 0.834 90 K CB 1.270 33.840 32.500 0.118 0.000 1.112 90 K HN 0.641 nan 8.250 nan 0.000 0.427 91 L N 3.627 124.941 121.223 0.151 0.000 2.483 91 L HA 0.251 4.591 4.340 -0.000 0.000 0.277 91 L C -0.822 176.105 176.870 0.095 0.000 1.248 91 L CA 0.534 55.447 54.840 0.122 0.000 0.825 91 L CB 1.061 43.195 42.059 0.124 0.000 1.096 91 L HN 0.474 nan 8.230 nan 0.000 0.512 92 V N 2.506 122.470 119.914 0.083 0.000 3.077 92 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 92 V C -2.481 173.652 176.094 0.065 0.000 1.276 92 V CA -1.120 61.218 62.300 0.064 0.000 0.993 92 V CB 2.408 34.263 31.823 0.054 0.000 1.076 92 V HN 0.766 nan 8.190 nan 0.000 0.434 93 P HA 0.107 nan 4.420 nan 0.000 0.271 93 P C -0.863 176.471 177.300 0.055 0.000 1.220 93 P CA 0.133 63.266 63.100 0.055 0.000 0.768 93 P CB 0.274 31.992 31.700 0.031 0.000 0.848 94 H N 2.845 121.908 119.070 -0.013 0.000 2.803 94 H HA 0.022 4.578 4.556 -0.000 0.000 0.330 94 H C 1.243 176.540 175.328 -0.051 0.000 1.057 94 H CA 0.121 56.147 56.048 -0.036 0.000 1.458 94 H CB 0.846 30.581 29.762 -0.045 0.000 1.470 94 H HN 0.293 nan 8.280 nan 0.000 0.560 95 Q N 3.992 123.422 119.800 -0.617 0.000 1.447 95 Q HA 0.005 4.345 4.340 -0.000 0.000 0.583 95 Q C 0.237 175.959 176.000 -0.463 0.000 0.915 95 Q CA 0.086 55.618 55.803 -0.451 0.000 0.902 95 Q CB -0.749 27.786 28.738 -0.339 0.000 0.981 95 Q HN 0.558 nan 8.270 nan 0.000 0.359 96 L N 1.661 122.586 121.223 -0.497 0.000 3.036 96 L HA 0.156 4.496 4.340 -0.000 0.000 0.304 96 L C -0.705 175.989 176.870 -0.295 0.000 1.203 96 L CA 0.373 54.957 54.840 -0.427 0.000 1.194 96 L CB -1.526 40.280 42.059 -0.421 0.000 1.517 96 L HN 0.513 nan 8.230 nan 0.000 0.423 97 A N 5.226 127.969 122.820 -0.129 0.000 2.341 97 A HA 0.638 4.958 4.320 -0.000 0.000 0.326 97 A C -0.414 177.270 177.584 0.167 0.000 1.402 97 A CA -0.486 51.610 52.037 0.099 0.000 0.957 97 A CB -0.112 18.960 19.000 0.119 0.000 1.151 97 A HN 0.795 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.155 119.070 0.141 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.129 56.048 0.134 0.000 1.023 98 H CB 0.000 29.835 29.762 0.122 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496