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 2eik_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 -1.485 114.215 115.700 -0.000 0.000 2.638 2 S HA 0.904 5.374 4.470 -0.000 0.000 0.274 2 S C -0.079 174.521 174.600 0.000 0.000 1.157 2 S CA 0.231 58.431 58.200 0.000 0.000 0.826 2 S CB 1.377 64.577 63.200 0.000 0.000 1.139 2 S HN 2.158 nan 8.310 nan 0.000 0.474 3 G N -0.920 107.880 108.800 0.000 0.000 2.325 3 G HA2 0.643 4.603 3.960 -0.000 0.000 0.295 3 G HA3 0.643 4.603 3.960 -0.000 0.000 0.295 3 G C -0.324 174.576 174.900 0.000 0.000 1.274 3 G CA -0.016 45.084 45.100 0.000 0.000 0.857 3 G HN 1.423 nan 8.290 nan 0.000 0.499 4 G N -2.625 106.175 108.800 0.000 0.000 3.264 4 G HA2 0.678 4.638 3.960 -0.000 0.000 0.168 4 G HA3 0.678 4.638 3.960 -0.000 0.000 0.168 4 G C 0.944 175.844 174.900 -0.000 0.000 1.145 4 G CA 0.794 45.894 45.100 -0.000 0.000 0.855 4 G HN 2.405 nan 8.290 nan 0.000 0.629 5 G N -2.209 106.591 108.800 -0.000 0.000 2.176 5 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.232 5 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.232 5 G C -0.051 174.848 174.900 -0.001 0.000 0.986 5 G CA 0.303 45.402 45.100 -0.000 0.000 0.643 5 G HN 1.314 nan 8.290 nan 0.000 0.522 6 V N 3.552 123.465 119.914 -0.001 0.000 2.347 6 V HA 0.519 4.639 4.120 -0.000 0.000 0.280 6 V C -0.775 175.318 176.094 -0.001 0.000 1.021 6 V CA -1.321 60.979 62.300 -0.001 0.000 0.847 6 V CB 1.417 33.240 31.823 -0.001 0.000 0.990 6 V HN 0.339 nan 8.190 nan 0.000 0.444 7 P HA 0.216 nan 4.420 nan 0.000 0.270 7 P C -0.154 177.145 177.300 -0.002 0.000 1.223 7 P CA -0.019 63.080 63.100 -0.001 0.000 0.785 7 P CB 0.606 32.305 31.700 -0.002 0.000 0.923 8 T N -2.724 111.829 114.554 -0.001 0.000 2.948 8 T HA 0.231 4.581 4.350 -0.000 0.000 0.285 8 T C 0.828 175.527 174.700 -0.002 0.000 1.019 8 T CA -0.606 61.494 62.100 -0.001 0.000 1.013 8 T CB 1.066 69.934 68.868 0.000 0.000 1.117 8 T HN 0.182 nan 8.240 nan 0.000 0.533 9 D N 0.126 120.525 120.400 -0.002 0.000 2.117 9 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 9 D C 1.853 178.151 176.300 -0.002 0.000 0.987 9 D CA 1.409 55.407 54.000 -0.004 0.000 0.829 9 D CB -0.231 40.566 40.800 -0.004 0.000 0.961 9 D HN 0.832 nan 8.370 nan 0.000 0.460 10 E N 1.243 121.443 120.200 0.000 0.000 2.118 10 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 10 E C 1.614 178.215 176.600 0.002 0.000 0.992 10 E CA 1.445 57.846 56.400 0.002 0.000 0.804 10 E CB -0.041 29.661 29.700 0.004 0.000 0.741 10 E HN 0.354 nan 8.360 nan 0.000 0.458 11 E N -0.843 119.358 120.200 0.001 0.000 2.190 11 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 11 E C 1.820 178.419 176.600 -0.001 0.000 0.978 11 E CA 0.746 57.146 56.400 0.001 0.000 0.839 11 E CB 0.121 29.822 29.700 0.001 0.000 0.787 11 E HN 0.262 nan 8.360 nan 0.000 0.473 12 Q N -0.032 119.767 119.800 -0.002 0.000 2.280 12 Q HA 0.254 4.594 4.340 -0.000 0.000 0.244 12 Q C -0.011 175.985 176.000 -0.007 0.000 0.847 12 Q CA -0.104 55.696 55.803 -0.004 0.000 0.945 12 Q CB 0.799 29.535 28.738 -0.004 0.000 1.115 12 Q HN 0.112 nan 8.270 nan 0.000 0.513 13 A N 0.514 123.330 122.820 -0.008 0.000 2.531 13 A HA 0.333 4.653 4.320 -0.000 0.000 0.236 13 A C 0.139 177.715 177.584 -0.013 0.000 1.062 13 A CA 0.677 52.707 52.037 -0.012 0.000 0.760 13 A CB 0.610 19.602 19.000 -0.013 0.000 0.995 13 A HN 0.239 nan 8.150 nan 0.000 0.501 14 T N 0.012 114.555 114.554 -0.019 0.000 2.696 14 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 14 T C 0.774 175.456 174.700 -0.031 0.000 1.095 14 T CA 1.106 63.195 62.100 -0.019 0.000 1.026 14 T CB 0.705 69.564 68.868 -0.015 0.000 1.390 14 T HN 2.556 nan 8.240 nan 0.000 0.513 15 G N 1.110 109.893 108.800 -0.030 0.000 2.594 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.297 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.297 15 G C 0.867 175.722 174.900 -0.075 0.000 1.273 15 G CA 0.635 45.709 45.100 -0.044 0.000 0.974 15 G HN 1.018 nan 8.290 nan 0.000 0.552 16 L N 1.046 122.197 121.223 -0.119 0.000 2.083 16 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 16 L C 2.693 179.446 176.870 -0.195 0.000 1.083 16 L CA 3.027 57.732 54.840 -0.224 0.000 0.752 16 L CB -0.825 41.063 42.059 -0.285 0.000 0.899 16 L HN 0.833 nan 8.230 nan 0.000 0.433 17 E N -0.524 119.603 120.200 -0.122 0.000 2.058 17 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 17 E C 2.430 178.994 176.600 -0.061 0.000 0.997 17 E CA 1.492 57.840 56.400 -0.086 0.000 0.801 17 E CB -0.193 29.473 29.700 -0.058 0.000 0.746 17 E HN 0.489 nan 8.360 nan 0.000 0.450 18 R N 0.410 120.881 120.500 -0.048 0.000 2.081 18 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 18 R C 2.184 178.476 176.300 -0.013 0.000 1.131 18 R CA 1.819 57.905 56.100 -0.024 0.000 0.960 18 R CB -0.046 30.244 30.300 -0.016 0.000 0.856 18 R HN 0.252 nan 8.270 nan 0.000 0.436 19 E N -0.268 119.917 120.200 -0.024 0.000 2.058 19 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 19 E C 2.003 178.634 176.600 0.052 0.000 0.997 19 E CA 1.660 58.074 56.400 0.023 0.000 0.801 19 E CB -0.024 29.699 29.700 0.038 0.000 0.746 19 E HN 0.170 nan 8.360 nan 0.000 0.450 20 V N 1.611 121.519 119.914 -0.009 0.000 2.332 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 20 V C 2.372 178.488 176.094 0.037 0.000 1.055 20 V CA 1.927 64.249 62.300 0.036 0.000 1.038 20 V CB -0.419 31.382 31.823 -0.035 0.000 0.651 20 V HN 0.352 nan 8.190 nan 0.000 0.450 21 M N -0.683 118.924 119.600 0.012 0.000 2.099 21 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 21 M C 2.125 178.439 176.300 0.023 0.000 1.067 21 M CA 1.992 57.300 55.300 0.013 0.000 1.124 21 M CB -0.135 32.467 32.600 0.002 0.000 1.353 21 M HN 0.253 nan 8.290 nan 0.000 0.410 22 L N 0.162 121.400 121.223 0.026 0.000 2.046 22 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 22 L C 2.800 179.693 176.870 0.037 0.000 1.077 22 L CA 1.240 56.099 54.840 0.030 0.000 0.747 22 L CB -1.071 41.008 42.059 0.032 0.000 0.896 22 L HN 0.409 nan 8.230 nan 0.000 0.432 23 A N 0.097 122.947 122.820 0.050 0.000 1.902 23 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 23 A C 2.536 180.145 177.584 0.043 0.000 1.181 23 A CA 1.705 53.772 52.037 0.051 0.000 0.623 23 A CB -0.735 18.310 19.000 0.076 0.000 0.818 23 A HN 0.398 nan 8.150 nan 0.000 0.443 24 A N -0.340 122.506 122.820 0.043 0.000 1.972 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.224 179.824 177.584 0.026 0.000 1.169 24 A CA 1.765 53.823 52.037 0.034 0.000 0.635 24 A CB -0.486 18.532 19.000 0.031 0.000 0.810 24 A HN 0.580 nan 8.150 nan 0.000 0.446 25 R N -0.025 120.490 120.500 0.026 0.000 2.092 25 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 25 R C 1.496 177.809 176.300 0.023 0.000 1.119 25 R CA 1.696 57.809 56.100 0.022 0.000 0.970 25 R CB -0.184 30.129 30.300 0.021 0.000 0.864 25 R HN 0.449 nan 8.270 nan 0.000 0.440 26 K N -0.837 119.579 120.400 0.027 0.000 2.487 26 K HA 0.099 4.419 4.320 -0.000 0.000 0.192 26 K C 0.591 177.205 176.600 0.025 0.000 1.027 26 K CA 0.543 56.847 56.287 0.028 0.000 1.054 26 K CB 0.566 33.087 32.500 0.035 0.000 0.824 26 K HN 0.490 nan 8.250 nan 0.000 0.510 27 G N 1.688 110.502 108.800 0.023 0.000 2.147 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 27 G C -0.272 174.640 174.900 0.021 0.000 1.005 27 G CA 0.066 45.178 45.100 0.020 0.000 0.713 27 G HN 0.358 nan 8.290 nan 0.000 0.515 28 Q N -0.684 119.130 119.800 0.023 0.000 2.204 28 Q HA 0.598 4.938 4.340 -0.000 0.000 0.254 28 Q C -0.700 175.314 176.000 0.023 0.000 0.981 28 Q CA -0.648 55.166 55.803 0.019 0.000 0.897 28 Q CB 1.463 30.211 28.738 0.016 0.000 1.273 28 Q HN 0.127 nan 8.270 nan 0.000 0.464 29 D N 0.599 121.005 120.400 0.010 0.000 2.656 29 D HA 0.191 4.831 4.640 -0.000 0.000 0.303 29 D C -1.856 174.427 176.300 -0.028 0.000 1.199 29 D CA -1.600 52.410 54.000 0.016 0.000 0.797 29 D CB 0.787 41.598 40.800 0.018 0.000 1.170 29 D HN 0.267 nan 8.370 nan 0.000 0.509 30 P HA -0.112 nan 4.420 nan 0.000 0.220 30 P C 0.487 177.506 177.300 -0.469 0.000 1.148 30 P CA 0.698 63.629 63.100 -0.283 0.000 0.803 30 P CB 0.098 31.575 31.700 -0.372 0.000 0.782 31 Y N 0.146 120.442 120.300 -0.006 0.000 2.625 31 Y HA 0.231 4.781 4.550 -0.000 0.000 0.285 31 Y C 0.679 176.575 175.900 -0.007 0.000 1.168 31 Y CA -0.522 57.573 58.100 -0.007 0.000 1.250 31 Y CB -0.832 37.623 38.460 -0.008 0.000 1.130 31 Y HN -0.072 nan 8.280 nan 0.000 0.526 32 N N 0.805 119.532 118.700 0.046 0.000 2.714 32 N HA -0.255 4.485 4.740 -0.000 0.000 0.252 32 N C 0.690 176.229 175.510 0.048 0.000 1.014 32 N CA 0.913 53.983 53.050 0.033 0.000 0.735 32 N CB -1.152 37.344 38.487 0.016 0.000 0.924 32 N HN 0.524 nan 8.380 nan 0.000 0.540 33 I N -0.394 120.211 120.570 0.058 0.000 2.716 33 I HA -0.017 4.153 4.170 -0.000 0.000 0.259 33 I C 1.104 177.240 176.117 0.031 0.000 1.172 33 I CA 0.823 62.151 61.300 0.047 0.000 1.478 33 I CB 0.168 38.200 38.000 0.053 0.000 1.104 33 I HN 0.133 nan 8.210 nan 0.000 0.439 34 L N 0.469 121.708 121.223 0.027 0.000 2.344 34 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 34 L C 0.133 177.012 176.870 0.016 0.000 1.035 34 L CA -0.888 53.964 54.840 0.019 0.000 0.807 34 L CB 1.293 43.363 42.059 0.018 0.000 1.237 34 L HN -0.080 nan 8.230 nan 0.000 0.442 35 A N 2.840 125.668 122.820 0.013 0.000 2.309 35 A HA 0.591 4.911 4.320 -0.000 0.000 0.290 35 A C -2.120 175.471 177.584 0.011 0.000 1.206 35 A CA -1.178 50.865 52.037 0.011 0.000 0.850 35 A CB -0.438 18.567 19.000 0.008 0.000 1.118 35 A HN 0.480 nan 8.150 nan 0.000 0.523 36 P HA 0.279 nan 4.420 nan 0.000 0.271 36 P C -0.738 176.571 177.300 0.016 0.000 1.216 36 P CA -0.291 62.819 63.100 0.017 0.000 0.776 36 P CB 0.681 32.396 31.700 0.024 0.000 0.881 37 K N 1.296 121.702 120.400 0.011 0.000 2.205 37 K HA 0.537 4.857 4.320 -0.000 0.000 0.279 37 K C 0.180 176.782 176.600 0.004 0.000 1.027 37 K CA -0.329 55.962 56.287 0.007 0.000 0.932 37 K CB 0.605 33.107 32.500 0.003 0.000 1.032 37 K HN 0.554 nan 8.250 nan 0.000 0.466 38 A N 2.123 124.943 122.820 -0.001 0.000 2.371 38 A HA 0.390 4.710 4.320 -0.000 0.000 0.257 38 A C 0.522 178.090 177.584 -0.026 0.000 1.089 38 A CA -0.199 51.828 52.037 -0.016 0.000 0.794 38 A CB -0.128 18.860 19.000 -0.020 0.000 1.029 38 A HN 0.842 nan 8.150 nan 0.000 0.488 39 T N -1.095 113.433 114.554 -0.044 0.000 2.865 39 T HA 0.335 4.685 4.350 -0.000 0.000 0.302 39 T C 1.438 176.110 174.700 -0.047 0.000 1.078 39 T CA 0.292 62.368 62.100 -0.041 0.000 0.942 39 T CB 0.109 68.949 68.868 -0.047 0.000 1.387 39 T HN 1.186 nan 8.240 nan 0.000 0.557 40 S N -1.089 114.587 115.700 -0.041 0.000 2.481 40 S HA 0.237 4.707 4.470 -0.000 0.000 0.231 40 S C 2.006 176.582 174.600 -0.040 0.000 0.996 40 S CA 0.527 58.706 58.200 -0.034 0.000 0.942 40 S CB -1.265 61.919 63.200 -0.027 0.000 0.768 40 S HN 2.055 nan 8.310 nan 0.000 0.520 41 G N 1.681 110.443 108.800 -0.064 0.000 2.166 41 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 41 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 41 G C 0.325 175.254 174.900 0.049 0.000 0.986 41 G CA 0.751 45.810 45.100 -0.068 0.000 0.683 41 G HN 1.171 nan 8.290 nan 0.000 0.527 42 T N -2.666 111.882 114.554 -0.010 0.000 2.698 42 T HA 0.444 4.794 4.350 -0.000 0.000 0.295 42 T C 1.483 175.975 174.700 -0.347 0.000 1.007 42 T CA 0.649 62.715 62.100 -0.057 0.000 0.980 42 T CB 1.268 70.094 68.868 -0.069 0.000 1.036 42 T HN 0.277 nan 8.240 nan 0.000 0.526 43 K N 0.097 120.145 120.400 -0.586 0.000 2.097 43 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 43 K C 1.880 178.281 176.600 -0.331 0.000 1.049 43 K CA 1.664 57.492 56.287 -0.765 0.000 0.933 43 K CB -0.163 32.073 32.500 -0.440 0.000 0.717 43 K HN 0.675 nan 8.250 nan 0.000 0.442 44 E N 0.277 120.357 120.200 -0.199 0.000 2.299 44 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 44 E C -0.042 176.505 176.600 -0.087 0.000 0.998 44 E CA 0.736 57.069 56.400 -0.112 0.000 0.851 44 E CB 0.238 29.892 29.700 -0.076 0.000 0.795 44 E HN 0.192 nan 8.360 nan 0.000 0.492 45 D N 0.445 120.788 120.400 -0.095 0.000 2.607 45 D HA 0.126 4.766 4.640 -0.000 0.000 0.318 45 D C -2.655 173.605 176.300 -0.067 0.000 1.212 45 D CA -2.541 51.420 54.000 -0.064 0.000 0.861 45 D CB 0.556 41.326 40.800 -0.050 0.000 1.064 45 D HN -0.105 nan 8.370 nan 0.000 0.500 46 P HA 0.124 nan 4.420 nan 0.000 0.274 46 P C -0.273 176.991 177.300 -0.060 0.000 1.237 46 P CA -0.488 62.587 63.100 -0.043 0.000 0.793 46 P CB 0.926 32.633 31.700 0.011 0.000 0.977 47 N N 1.716 120.332 118.700 -0.140 0.000 2.442 47 N HA 0.113 4.853 4.740 -0.000 0.000 0.265 47 N C -0.315 175.210 175.510 0.025 0.000 1.138 47 N CA -0.176 52.808 53.050 -0.110 0.000 0.956 47 N CB 0.204 38.520 38.487 -0.285 0.000 1.067 47 N HN 0.298 nan 8.380 nan 0.000 0.474 48 L N 3.312 124.559 121.223 0.040 0.000 2.278 48 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 48 L C 0.166 177.088 176.870 0.086 0.000 1.072 48 L CA -0.390 54.489 54.840 0.066 0.000 0.819 48 L CB 0.512 42.596 42.059 0.042 0.000 1.176 48 L HN 0.164 nan 8.230 nan 0.000 0.435 49 V N 6.873 126.854 119.914 0.113 0.000 2.318 49 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 49 V C -1.968 174.160 176.094 0.057 0.000 1.030 49 V CA -1.581 60.775 62.300 0.094 0.000 0.844 49 V CB 1.372 33.263 31.823 0.113 0.000 1.015 49 V HN 0.613 nan 8.190 nan 0.000 0.460 50 P HA 0.325 nan 4.420 nan 0.000 0.271 50 P C -0.415 176.887 177.300 0.004 0.000 1.218 50 P CA 0.157 63.269 63.100 0.020 0.000 0.780 50 P CB 0.935 32.638 31.700 0.005 0.000 0.901 51 S N 0.968 116.667 115.700 -0.001 0.000 2.547 51 S HA 0.428 4.898 4.470 -0.000 0.000 0.270 51 S C 0.403 174.956 174.600 -0.078 0.000 1.150 51 S CA -0.735 57.446 58.200 -0.033 0.000 0.850 51 S CB 0.528 63.722 63.200 -0.010 0.000 1.118 51 S HN 0.408 nan 8.310 nan 0.000 0.461 52 I N 0.735 121.186 120.570 -0.198 0.000 3.883 52 I HA 0.342 4.512 4.170 -0.000 0.000 0.326 52 I C 0.482 176.217 176.117 -0.637 0.000 1.283 52 I CA -0.098 60.856 61.300 -0.577 0.000 1.161 52 I CB -0.208 37.416 38.000 -0.626 0.000 1.012 52 I HN 0.500 nan 8.210 nan 0.000 0.421 53 T N -0.688 113.726 114.554 -0.234 0.000 2.633 53 T HA 0.274 4.624 4.350 -0.000 0.000 0.262 53 T C 0.758 175.446 174.700 -0.021 0.000 0.920 53 T CA -0.301 61.732 62.100 -0.112 0.000 1.062 53 T CB 0.556 69.386 68.868 -0.064 0.000 1.390 53 T HN 0.283 nan 8.240 nan 0.000 0.549 54 N N 0.876 119.579 118.700 0.006 0.000 2.322 54 N HA 0.080 4.820 4.740 -0.000 0.000 0.194 54 N C -0.201 175.335 175.510 0.044 0.000 1.126 54 N CA -0.398 52.676 53.050 0.040 0.000 0.845 54 N CB 0.262 38.779 38.487 0.050 0.000 0.976 54 N HN 0.732 nan 8.380 nan 0.000 0.475 55 K N -0.435 119.978 120.400 0.020 0.000 2.578 55 K HA 0.437 4.757 4.320 -0.000 0.000 0.269 55 K C -1.672 175.054 176.600 0.209 0.000 0.941 55 K CA -0.965 55.334 56.287 0.019 0.000 0.847 55 K CB 2.108 34.441 32.500 -0.278 0.000 1.397 55 K HN -0.051 nan 8.250 nan 0.000 0.422 56 R N 2.607 123.236 120.500 0.216 0.000 2.626 56 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 56 R C -1.124 175.083 176.300 -0.155 0.000 1.031 56 R CA -0.737 55.408 56.100 0.074 0.000 0.898 56 R CB 1.549 31.841 30.300 -0.013 0.000 1.222 56 R HN 0.762 nan 8.270 nan 0.000 0.455 57 I N 4.086 124.336 120.570 -0.533 0.000 2.533 57 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 57 I C -0.125 175.725 176.117 -0.446 0.000 1.109 57 I CA -0.269 60.611 61.300 -0.700 0.000 1.412 57 I CB 1.264 38.730 38.000 -0.890 0.000 1.396 57 I HN 0.236 nan 8.210 nan 0.000 0.543 58 V N 5.602 125.134 119.914 -0.636 0.000 2.483 58 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 58 V C 0.522 176.174 176.094 -0.736 0.000 1.035 58 V CA -0.490 61.344 62.300 -0.777 0.000 0.896 58 V CB 1.729 32.755 31.823 -1.329 0.000 0.986 58 V HN 0.895 nan 8.190 nan 0.000 0.447 59 G N 2.128 110.581 108.800 -0.578 0.000 2.487 59 G HA2 0.494 4.454 3.960 -0.000 0.000 0.314 59 G HA3 0.494 4.454 3.960 -0.000 0.000 0.314 59 G C -0.951 173.566 174.900 -0.638 0.000 1.267 59 G CA -0.340 44.212 45.100 -0.914 0.000 0.937 59 G HN 0.822 nan 8.290 nan 0.000 0.481 60 C N 4.507 123.503 119.300 -0.506 0.000 2.298 60 C HA 0.618 5.078 4.460 -0.000 0.000 0.323 60 C C 0.287 175.161 174.990 -0.194 0.000 1.284 60 C CA -0.870 58.034 59.018 -0.190 0.000 1.577 60 C CB -0.785 26.992 27.740 0.062 0.000 2.249 60 C HN 0.603 nan 8.230 nan 0.000 0.497 61 I N 7.826 128.315 120.570 -0.134 0.000 2.257 61 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 61 I C 1.440 177.532 176.117 -0.042 0.000 1.137 61 I CA -0.364 60.870 61.300 -0.110 0.000 1.255 61 I CB 0.176 38.118 38.000 -0.096 0.000 1.485 61 I HN 0.797 nan 8.210 nan 0.000 0.534 62 C N 2.825 122.108 119.300 -0.029 0.000 2.353 62 C HA -0.208 4.252 4.460 -0.000 0.000 0.272 62 C C 1.237 176.224 174.990 -0.004 0.000 1.165 62 C CA 1.025 60.043 59.018 -0.000 0.000 1.786 62 C CB -1.175 26.563 27.740 -0.003 0.000 2.071 62 C HN 0.626 nan 8.230 nan 0.000 0.451 63 E N -0.590 119.602 120.200 -0.014 0.000 2.256 63 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 63 E C -0.667 175.924 176.600 -0.015 0.000 0.892 63 E CA -0.485 55.908 56.400 -0.011 0.000 0.775 63 E CB 1.275 30.970 29.700 -0.010 0.000 1.207 63 E HN 0.346 nan 8.360 nan 0.000 0.420 64 E N 1.313 121.506 120.200 -0.012 0.000 2.452 64 E HA -0.107 4.243 4.350 -0.000 0.000 0.261 64 E C -0.647 175.946 176.600 -0.012 0.000 0.987 64 E CA 0.462 56.854 56.400 -0.012 0.000 0.926 64 E CB 0.234 29.929 29.700 -0.009 0.000 0.934 64 E HN 0.441 nan 8.360 nan 0.000 0.452 65 D N 1.240 121.632 120.400 -0.014 0.000 3.006 65 D HA -0.181 4.459 4.640 -0.000 0.000 0.205 65 D C -0.789 175.503 176.300 -0.013 0.000 1.075 65 D CA 0.683 54.676 54.000 -0.011 0.000 1.000 65 D CB -1.284 39.511 40.800 -0.007 0.000 1.097 65 D HN 0.418 nan 8.370 nan 0.000 0.426 66 N N -0.234 118.454 118.700 -0.019 0.000 2.492 66 N HA 0.213 4.953 4.740 -0.000 0.000 0.260 66 N C 1.306 176.802 175.510 -0.022 0.000 1.215 66 N CA 0.770 53.807 53.050 -0.021 0.000 0.923 66 N CB 0.965 39.433 38.487 -0.032 0.000 1.092 66 N HN 0.148 nan 8.380 nan 0.000 0.448 67 S N -0.848 114.843 115.700 -0.014 0.000 2.486 67 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 67 S C 0.532 175.128 174.600 -0.006 0.000 1.011 67 S CA 0.084 58.280 58.200 -0.006 0.000 0.921 67 S CB -0.035 63.167 63.200 0.004 0.000 0.785 67 S HN 0.443 nan 8.310 nan 0.000 0.517 68 T N 3.153 117.698 114.554 -0.016 0.000 2.780 68 T HA 0.564 4.914 4.350 -0.000 0.000 0.294 68 T C -0.438 174.212 174.700 -0.084 0.000 0.949 68 T CA -0.438 61.651 62.100 -0.019 0.000 1.074 68 T CB 1.478 70.341 68.868 -0.008 0.000 0.910 68 T HN 0.093 nan 8.240 nan 0.000 0.501 69 V N 4.857 124.690 119.914 -0.134 0.000 2.435 69 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 69 V C 0.012 175.801 176.094 -0.507 0.000 1.030 69 V CA -1.048 61.007 62.300 -0.408 0.000 0.881 69 V CB 1.390 32.799 31.823 -0.690 0.000 0.983 69 V HN 0.712 nan 8.190 nan 0.000 0.445 70 I N 3.855 124.154 120.570 -0.450 0.000 2.312 70 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 70 I C -0.496 175.434 176.117 -0.312 0.000 1.031 70 I CA -0.636 60.534 61.300 -0.217 0.000 1.293 70 I CB 0.707 38.692 38.000 -0.025 0.000 1.403 70 I HN 0.668 nan 8.210 nan 0.000 0.484 71 W N 8.433 129.752 121.300 0.031 0.000 2.520 71 W HA 0.634 5.294 4.660 -0.000 0.000 0.323 71 W C -0.344 176.195 176.519 0.032 0.000 1.062 71 W CA -0.621 56.663 57.345 -0.103 0.000 1.215 71 W CB 1.377 30.748 29.460 -0.149 0.000 1.340 71 W HN 0.367 nan 8.180 nan 0.000 0.516 72 F N -0.433 119.546 119.950 0.048 0.000 2.703 72 F HA 0.500 5.027 4.527 -0.000 0.000 0.308 72 F C -1.380 174.387 175.800 -0.054 0.000 1.126 72 F CA -2.503 55.504 58.000 0.012 0.000 0.959 72 F CB 0.573 39.596 39.000 0.037 0.000 1.297 72 F HN 0.273 nan 8.300 nan 0.000 0.441 73 W N 3.665 125.056 121.300 0.152 0.000 2.356 73 W HA 0.522 5.182 4.660 -0.000 0.000 0.311 73 W C -0.484 176.071 176.519 0.061 0.000 1.328 73 W CA -0.396 56.934 57.345 -0.026 0.000 1.251 73 W CB 1.352 30.759 29.460 -0.090 0.000 1.280 73 W HN 0.553 nan 8.180 nan 0.000 0.524 74 L N 6.079 127.413 121.223 0.184 0.000 2.257 74 L HA 0.332 4.672 4.340 -0.000 0.000 0.290 74 L C -0.136 176.810 176.870 0.127 0.000 1.044 74 L CA -0.308 54.665 54.840 0.223 0.000 0.810 74 L CB -0.074 42.058 42.059 0.122 0.000 1.193 74 L HN 0.359 nan 8.230 nan 0.000 0.425 75 H N 3.425 122.623 119.070 0.213 0.000 2.483 75 H HA 0.238 4.794 4.556 -0.000 0.000 0.338 75 H C -0.474 174.922 175.328 0.113 0.000 1.152 75 H CA -0.772 55.360 56.048 0.139 0.000 1.264 75 H CB 1.525 31.345 29.762 0.096 0.000 1.510 75 H HN 0.555 nan 8.280 nan 0.000 0.530 76 K N 1.094 121.622 120.400 0.212 0.000 2.448 76 K HA 0.225 4.545 4.320 -0.000 0.000 0.278 76 K C 0.338 177.017 176.600 0.130 0.000 1.009 76 K CA 0.770 57.142 56.287 0.141 0.000 0.995 76 K CB 0.149 32.713 32.500 0.107 0.000 0.917 76 K HN 0.941 nan 8.250 nan 0.000 0.481 77 G N 2.745 111.609 108.800 0.108 0.000 2.255 77 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 77 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 77 G C -1.248 173.707 174.900 0.092 0.000 1.307 77 G CA -0.464 44.688 45.100 0.088 0.000 1.162 77 G HN 0.674 nan 8.290 nan 0.000 0.494 78 E N 1.085 121.335 120.200 0.083 0.000 2.452 78 E HA 0.529 4.879 4.350 -0.000 0.000 0.261 78 E C 0.906 177.579 176.600 0.122 0.000 0.987 78 E CA 0.781 57.232 56.400 0.086 0.000 0.926 78 E CB 0.678 30.419 29.700 0.069 0.000 0.934 78 E HN 1.447 nan 8.360 nan 0.000 0.452 79 A N 4.506 127.406 122.820 0.134 0.000 2.561 79 A HA 0.074 4.394 4.320 -0.000 0.000 0.234 79 A C -0.046 177.663 177.584 0.209 0.000 1.055 79 A CA 0.276 52.427 52.037 0.190 0.000 0.756 79 A CB 0.143 19.263 19.000 0.200 0.000 0.986 79 A HN 0.737 nan 8.150 nan 0.000 0.505 80 Q N 0.175 120.113 119.800 0.230 0.000 2.297 80 Q HA 0.605 4.945 4.340 -0.000 0.000 0.269 80 Q C -0.495 175.560 176.000 0.092 0.000 1.051 80 Q CA -0.557 55.338 55.803 0.153 0.000 0.869 80 Q CB 1.811 30.661 28.738 0.186 0.000 1.346 80 Q HN 0.783 nan 8.270 nan 0.000 0.457 81 R N -0.128 120.311 120.500 -0.102 0.000 2.711 81 R HA 0.453 4.793 4.340 -0.000 0.000 0.284 81 R C -0.913 175.207 176.300 -0.300 0.000 0.968 81 R CA -0.822 55.148 56.100 -0.216 0.000 0.924 81 R CB 1.498 31.579 30.300 -0.366 0.000 1.162 81 R HN 0.636 nan 8.270 nan 0.000 0.465 82 C N 3.890 123.104 119.300 -0.143 0.000 2.633 82 C HA 0.114 4.574 4.460 -0.000 0.000 0.415 82 C C -1.036 173.796 174.990 -0.263 0.000 1.393 82 C CA -1.367 57.506 59.018 -0.241 0.000 1.700 82 C CB -0.093 27.727 27.740 0.134 0.000 2.541 82 C HN 0.663 nan 8.230 nan 0.000 0.603 83 P HA -0.080 nan 4.420 nan 0.000 0.223 83 P C 1.426 178.668 177.300 -0.096 0.000 1.144 83 P CA 1.295 64.280 63.100 -0.192 0.000 0.783 83 P CB 0.182 31.784 31.700 -0.163 0.000 0.771 84 S N -1.423 114.237 115.700 -0.067 0.000 2.517 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 84 S C 1.795 176.378 174.600 -0.028 0.000 1.060 84 S CA 0.865 59.045 58.200 -0.033 0.000 0.937 84 S CB -0.730 62.461 63.200 -0.015 0.000 0.840 84 S HN 0.335 nan 8.310 nan 0.000 0.546 85 C N 0.133 119.422 119.300 -0.018 0.000 3.070 85 C HA 0.700 5.160 4.460 -0.000 0.000 0.280 85 C C 1.913 176.883 174.990 -0.032 0.000 1.264 85 C CA 0.190 59.200 59.018 -0.013 0.000 1.690 85 C CB -0.538 27.207 27.740 0.009 0.000 2.049 85 C HN 0.813 nan 8.230 nan 0.000 0.636 86 G N 1.884 110.645 108.800 -0.065 0.000 2.189 86 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 86 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 86 G C 0.197 174.987 174.900 -0.183 0.000 0.975 86 G CA 0.999 46.020 45.100 -0.132 0.000 0.644 86 G HN 1.236 nan 8.290 nan 0.000 0.537 87 T N -0.946 113.569 114.554 -0.064 0.000 2.932 87 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 87 T C 0.324 174.936 174.700 -0.146 0.000 1.071 87 T CA 0.185 62.244 62.100 -0.069 0.000 1.128 87 T CB 0.984 69.820 68.868 -0.054 0.000 0.984 87 T HN 0.407 nan 8.240 nan 0.000 0.549 88 H N 1.008 120.000 119.070 -0.130 0.000 2.525 88 H HA 0.502 5.058 4.556 -0.000 0.000 0.339 88 H C -0.907 174.242 175.328 -0.298 0.000 1.109 88 H CA -0.077 55.918 56.048 -0.090 0.000 1.352 88 H CB 0.525 30.259 29.762 -0.047 0.000 1.461 88 H HN 0.657 nan 8.280 nan 0.000 0.533 89 Y N 0.753 121.179 120.300 0.210 0.000 2.457 89 Y HA 0.345 4.895 4.550 -0.000 0.000 0.343 89 Y C -0.129 175.870 175.900 0.164 0.000 0.994 89 Y CA -0.900 57.305 58.100 0.175 0.000 1.031 89 Y CB 1.900 40.488 38.460 0.213 0.000 1.246 89 Y HN 0.431 nan 8.280 nan 0.000 0.449 90 K N 3.256 123.808 120.400 0.254 0.000 2.471 90 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 90 K C -1.728 174.966 176.600 0.157 0.000 0.938 90 K CA -0.932 55.467 56.287 0.186 0.000 0.796 90 K CB 1.692 34.266 32.500 0.123 0.000 1.161 90 K HN 0.668 nan 8.250 nan 0.000 0.425 91 L N 4.873 126.185 121.223 0.147 0.000 2.410 91 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 91 L C -0.587 176.336 176.870 0.088 0.000 1.152 91 L CA 0.064 54.972 54.840 0.113 0.000 0.855 91 L CB 1.146 43.272 42.059 0.112 0.000 1.129 91 L HN 0.390 nan 8.230 nan 0.000 0.463 92 V N 4.794 124.752 119.914 0.072 0.000 2.276 92 V HA 0.539 4.659 4.120 -0.000 0.000 0.268 92 V C -2.279 173.850 176.094 0.058 0.000 1.032 92 V CA -1.577 60.760 62.300 0.061 0.000 0.810 92 V CB 0.248 32.103 31.823 0.053 0.000 1.060 92 V HN 0.668 nan 8.190 nan 0.000 0.446 93 P HA 0.050 nan 4.420 nan 0.000 0.270 93 P C 0.632 178.002 177.300 0.117 0.000 1.227 93 P CA 0.391 63.535 63.100 0.074 0.000 0.788 93 P CB 0.391 32.137 31.700 0.076 0.000 0.926 94 H N -0.490 118.591 119.070 0.017 0.000 2.773 94 H HA -0.366 4.190 4.556 -0.000 0.000 0.372 94 H C 1.229 176.561 175.328 0.007 0.000 1.798 94 H CA 1.393 57.447 56.048 0.010 0.000 1.246 94 H CB -0.055 29.715 29.762 0.014 0.000 1.280 94 H HN 0.689 nan 8.280 nan 0.000 0.552 95 Q N -1.431 118.503 119.800 0.223 0.000 5.274 95 Q HA -0.215 4.125 4.340 -0.000 0.000 0.299 95 Q C 1.023 177.070 176.000 0.078 0.000 1.564 95 Q CA 2.047 57.857 55.803 0.011 0.000 0.755 95 Q CB -1.434 27.331 28.738 0.046 0.000 1.533 95 Q HN 0.800 nan 8.270 nan 0.000 0.647 96 L N -1.474 119.769 121.223 0.033 0.000 3.730 96 L HA -0.297 4.043 4.340 -0.000 0.000 0.053 96 L C -0.088 176.697 176.870 -0.142 0.000 4.266 96 L CA 2.518 57.318 54.840 -0.067 0.000 0.726 96 L CB -1.776 40.239 42.059 -0.073 0.000 3.467 96 L HN 1.103 nan 8.230 nan 0.000 0.870 97 A N 0.288 123.059 122.820 -0.081 0.000 2.350 97 A HA 0.456 4.776 4.320 -0.000 0.000 0.293 97 A C 0.069 177.630 177.584 -0.038 0.000 1.231 97 A CA 0.212 52.198 52.037 -0.085 0.000 0.883 97 A CB -0.468 18.530 19.000 -0.003 0.000 1.133 97 A HN 0.555 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.066 119.070 -0.007 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 98 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496