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 2fzk_1_B DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVCPN SNCISHAEPV SSSFAVRKRA NDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.004 0.000 1.109 2 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 2 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 3 H N 1.603 120.690 119.070 0.027 0.000 5.396 3 H HA -0.306 4.249 4.556 -0.000 0.000 0.068 3 H C 1.537 176.873 175.328 0.013 0.000 0.485 3 H CA 2.156 58.216 56.048 0.020 0.000 1.133 3 H CB -0.545 29.230 29.762 0.021 0.000 0.872 3 H HN 0.757 nan 8.280 nan 0.000 0.737 4 D N 0.844 121.325 120.400 0.135 0.000 2.378 4 D HA -0.072 4.567 4.640 -0.000 0.000 0.227 4 D C 0.735 177.071 176.300 0.060 0.000 1.012 4 D CA 0.956 55.001 54.000 0.076 0.000 0.905 4 D CB -0.349 40.481 40.800 0.050 0.000 0.895 4 D HN 0.389 nan 8.370 nan 0.000 0.532 5 N N 0.105 118.845 118.700 0.067 0.000 2.635 5 N HA 0.080 4.820 4.740 -0.000 0.000 0.307 5 N C 0.465 176.004 175.510 0.048 0.000 1.433 5 N CA -0.234 52.847 53.050 0.051 0.000 0.973 5 N CB 0.548 39.063 38.487 0.047 0.000 1.304 5 N HN -0.007 nan 8.380 nan 0.000 0.507 6 K N -0.231 120.196 120.400 0.044 0.000 2.448 6 K HA 0.372 4.692 4.320 -0.000 0.000 0.220 6 K C -0.296 176.316 176.600 0.021 0.000 1.259 6 K CA 0.630 56.935 56.287 0.031 0.000 0.810 6 K CB -0.030 32.486 32.500 0.025 0.000 1.540 6 K HN 0.108 nan 8.250 nan 0.000 0.434 7 L N 3.272 124.506 121.223 0.018 0.000 2.959 7 L HA 0.382 4.722 4.340 -0.000 0.000 0.236 7 L C -0.647 176.234 176.870 0.018 0.000 1.296 7 L CA -0.014 54.834 54.840 0.014 0.000 1.047 7 L CB 0.390 42.453 42.059 0.007 0.000 1.395 7 L HN 0.376 nan 8.230 nan 0.000 0.492 8 Q N 0.329 120.143 119.800 0.023 0.000 2.524 8 Q HA -0.186 4.153 4.340 -0.000 0.000 0.241 8 Q C 0.632 176.648 176.000 0.025 0.000 1.234 8 Q CA 0.160 55.979 55.803 0.027 0.000 0.852 8 Q CB 0.292 29.045 28.738 0.025 0.000 0.965 8 Q HN 0.416 nan 8.270 nan 0.000 0.331 9 V N 2.934 122.864 119.914 0.027 0.000 3.406 9 V HA -0.014 4.106 4.120 -0.000 0.000 0.263 9 V C 0.472 176.582 176.094 0.028 0.000 1.172 9 V CA 0.804 63.117 62.300 0.023 0.000 1.140 9 V CB -0.549 31.286 31.823 0.019 0.000 0.784 9 V HN 0.894 nan 8.190 nan 0.000 0.467 10 E N 0.359 120.581 120.200 0.037 0.000 6.122 10 E HA -0.224 4.125 4.350 -0.000 0.000 0.406 10 E C 0.267 176.897 176.600 0.050 0.000 0.703 10 E CA 0.243 56.674 56.400 0.051 0.000 1.006 10 E CB -0.102 29.633 29.700 0.059 0.000 0.811 10 E HN 0.565 nan 8.360 nan 0.000 0.341 11 A N 4.489 127.345 122.820 0.059 0.000 2.429 11 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 11 A C 0.673 178.267 177.584 0.016 0.000 1.088 11 A CA 0.390 52.448 52.037 0.036 0.000 0.784 11 A CB 0.297 19.327 19.000 0.049 0.000 1.038 11 A HN 0.493 nan 8.150 nan 0.000 0.501 12 I N -1.621 118.897 120.570 -0.088 0.000 3.108 12 I HA 0.490 4.659 4.170 -0.000 0.000 0.312 12 I C 0.614 176.450 176.117 -0.469 0.000 1.095 12 I CA -1.365 59.787 61.300 -0.246 0.000 1.000 12 I CB 1.460 39.371 38.000 -0.149 0.000 1.229 12 I HN 0.800 nan 8.210 nan 0.000 0.454 13 K N 2.387 122.322 120.400 -0.775 0.000 2.564 13 K HA -0.089 4.231 4.320 -0.000 0.000 0.280 13 K C 0.232 176.655 176.600 -0.295 0.000 1.120 13 K CA -0.006 55.853 56.287 -0.713 0.000 0.848 13 K CB -0.165 31.995 32.500 -0.566 0.000 0.988 13 K HN 0.865 nan 8.250 nan 0.000 0.499 14 R N 0.165 120.545 120.500 -0.200 0.000 2.537 14 R HA 0.232 4.572 4.340 -0.000 0.000 0.281 14 R C 0.328 176.556 176.300 -0.120 0.000 0.988 14 R CA 0.889 56.914 56.100 -0.125 0.000 1.077 14 R CB -0.242 29.973 30.300 -0.141 0.000 0.932 14 R HN 0.841 nan 8.270 nan 0.000 0.409 15 G N 0.727 109.513 108.800 -0.022 0.000 2.398 15 G HA2 0.161 4.121 3.960 -0.000 0.000 0.251 15 G HA3 0.161 4.121 3.960 -0.000 0.000 0.251 15 G C -1.316 173.782 174.900 0.329 0.000 1.277 15 G CA -0.177 44.961 45.100 0.062 0.000 0.927 15 G HN 0.706 nan 8.290 nan 0.000 0.477 16 T N -0.848 113.836 114.554 0.218 0.000 2.881 16 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 16 T C -1.507 173.223 174.700 0.050 0.000 1.000 16 T CA -0.365 61.823 62.100 0.146 0.000 0.978 16 T CB 1.570 70.522 68.868 0.140 0.000 0.997 16 T HN 1.132 nan 8.240 nan 0.000 0.443 17 V N 6.600 126.524 119.914 0.016 0.000 2.445 17 V HA 0.401 4.521 4.120 -0.000 0.000 0.283 17 V C -0.537 175.542 176.094 -0.026 0.000 1.014 17 V CA -0.814 61.480 62.300 -0.009 0.000 0.852 17 V CB 1.078 32.893 31.823 -0.015 0.000 1.021 17 V HN 0.855 nan 8.190 nan 0.000 0.435 18 I N 4.539 125.089 120.570 -0.033 0.000 2.587 18 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 18 I C 0.319 176.408 176.117 -0.045 0.000 1.134 18 I CA 0.885 62.161 61.300 -0.041 0.000 1.410 18 I CB 0.105 38.074 38.000 -0.052 0.000 1.392 18 I HN 0.540 nan 8.210 nan 0.000 0.545 19 D N 5.917 126.287 120.400 -0.049 0.000 2.947 19 D HA 0.258 4.898 4.640 -0.000 0.000 0.224 19 D C -0.507 175.736 176.300 -0.095 0.000 1.230 19 D CA -0.349 53.571 54.000 -0.132 0.000 0.871 19 D CB 0.999 41.668 40.800 -0.218 0.000 1.671 19 D HN 0.650 nan 8.370 nan 0.000 0.507 20 H N 1.630 120.708 119.070 0.013 0.000 3.074 20 H HA -0.069 4.487 4.556 -0.000 0.000 0.247 20 H C -0.261 175.079 175.328 0.019 0.000 1.261 20 H CA 0.165 56.223 56.048 0.017 0.000 1.108 20 H CB -1.657 28.109 29.762 0.007 0.000 1.237 20 H HN 0.464 nan 8.280 nan 0.000 0.347 21 I N 1.909 122.528 120.570 0.082 0.000 2.519 21 I HA 0.221 4.390 4.170 -0.000 0.000 0.287 21 I C -1.887 174.274 176.117 0.074 0.000 1.047 21 I CA -1.642 59.699 61.300 0.068 0.000 1.381 21 I CB 0.809 38.834 38.000 0.042 0.000 1.417 21 I HN -0.163 nan 8.210 nan 0.000 0.540 22 P HA 0.203 nan 4.420 nan 0.000 0.287 22 P C -0.451 176.887 177.300 0.064 0.000 1.281 22 P CA -0.335 62.808 63.100 0.072 0.000 0.781 22 P CB 1.005 32.749 31.700 0.073 0.000 0.903 23 A N 3.637 126.490 122.820 0.055 0.000 2.644 23 A HA -0.096 4.224 4.320 -0.000 0.000 0.230 23 A C 0.942 178.558 177.584 0.053 0.000 1.080 23 A CA 0.694 52.759 52.037 0.048 0.000 0.773 23 A CB -0.522 18.500 19.000 0.036 0.000 1.007 23 A HN 0.665 nan 8.150 nan 0.000 0.512 24 Q N -1.829 118.004 119.800 0.054 0.000 2.362 24 Q HA -0.215 4.124 4.340 -0.000 0.000 0.220 24 Q C 0.232 176.280 176.000 0.079 0.000 0.713 24 Q CA 2.010 57.848 55.803 0.059 0.000 1.345 24 Q CB -1.924 26.839 28.738 0.043 0.000 1.570 24 Q HN 0.890 nan 8.270 nan 0.000 0.701 25 I N -1.988 118.630 120.570 0.081 0.000 3.597 25 I HA 0.259 4.429 4.170 -0.000 0.000 0.323 25 I C 1.406 177.563 176.117 0.067 0.000 1.535 25 I CA 0.496 61.843 61.300 0.078 0.000 1.028 25 I CB 0.988 39.047 38.000 0.097 0.000 1.354 25 I HN 0.107 nan 8.210 nan 0.000 0.544 26 G N 0.516 109.367 108.800 0.084 0.000 2.748 26 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.204 26 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.204 26 G C 1.113 176.070 174.900 0.095 0.000 1.095 26 G CA 0.121 45.264 45.100 0.072 0.000 0.775 26 G HN 0.255 nan 8.290 nan 0.000 0.531 27 F N 1.980 121.925 119.950 -0.009 0.000 2.206 27 F HA 0.201 4.727 4.527 -0.000 0.000 0.298 27 F C 2.519 178.305 175.800 -0.024 0.000 1.090 27 F CA 1.237 59.230 58.000 -0.012 0.000 1.323 27 F CB 0.018 39.009 39.000 -0.014 0.000 1.028 27 F HN -0.061 nan 8.300 nan 0.000 0.492 28 K N 0.465 120.876 120.400 0.019 0.000 2.000 28 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 28 K C 2.064 178.558 176.600 -0.176 0.000 1.053 28 K CA 2.394 58.606 56.287 -0.125 0.000 0.946 28 K CB -0.889 31.525 32.500 -0.143 0.000 0.723 28 K HN 0.331 nan 8.250 nan 0.000 0.446 29 L N 1.091 122.277 121.223 -0.062 0.000 2.127 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 29 L C 2.479 179.391 176.870 0.072 0.000 1.089 29 L CA 0.949 55.869 54.840 0.134 0.000 0.757 29 L CB -0.545 41.550 42.059 0.059 0.000 0.899 29 L HN 0.225 nan 8.230 nan 0.000 0.434 30 L N -0.960 120.207 121.223 -0.094 0.000 2.083 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 30 L C 2.644 179.385 176.870 -0.215 0.000 1.083 30 L CA 1.045 55.797 54.840 -0.146 0.000 0.752 30 L CB -0.261 41.664 42.059 -0.223 0.000 0.899 30 L HN 0.254 nan 8.230 nan 0.000 0.433 31 S N -0.144 115.345 115.700 -0.352 0.000 2.325 31 S HA -0.062 4.407 4.470 -0.000 0.000 0.214 31 S C 1.904 176.372 174.600 -0.221 0.000 1.031 31 S CA 0.719 58.709 58.200 -0.351 0.000 0.972 31 S CB -0.288 62.633 63.200 -0.465 0.000 0.908 31 S HN 0.216 nan 8.310 nan 0.000 0.453 32 L N 0.144 121.217 121.223 -0.250 0.000 1.990 32 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 32 L C 1.409 178.015 176.870 -0.439 0.000 1.072 32 L CA 1.516 56.119 54.840 -0.396 0.000 0.755 32 L CB -0.489 41.176 42.059 -0.658 0.000 0.889 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 F N -0.517 119.377 119.950 -0.094 0.000 2.660 33 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 33 F C 0.769 176.537 175.800 -0.055 0.000 1.132 33 F CA -0.509 57.462 58.000 -0.048 0.000 1.372 33 F CB -0.635 38.347 39.000 -0.029 0.000 1.003 33 F HN -0.124 nan 8.300 nan 0.000 0.524 34 K N 0.855 121.269 120.400 0.023 0.000 3.602 34 K HA -0.235 4.085 4.320 -0.000 0.000 0.274 34 K C 0.863 177.475 176.600 0.019 0.000 0.864 34 K CA -0.050 56.232 56.287 -0.008 0.000 0.682 34 K CB -1.310 31.183 32.500 -0.012 0.000 1.576 34 K HN 0.480 nan 8.250 nan 0.000 0.447 35 L N -0.287 120.948 121.223 0.019 0.000 2.217 35 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 35 L C 2.388 179.256 176.870 -0.004 0.000 1.107 35 L CA 1.740 56.589 54.840 0.015 0.000 0.783 35 L CB -0.250 41.813 42.059 0.008 0.000 0.919 35 L HN 0.508 nan 8.230 nan 0.000 0.442 36 T N -3.545 110.996 114.554 -0.022 0.000 3.194 36 T HA 0.020 4.370 4.350 -0.000 0.000 0.251 36 T C 0.584 175.280 174.700 -0.008 0.000 1.132 36 T CA -0.018 62.074 62.100 -0.015 0.000 1.028 36 T CB -0.360 68.495 68.868 -0.022 0.000 0.976 36 T HN 0.244 nan 8.240 nan 0.000 0.535 37 E N 1.935 122.132 120.200 -0.005 0.000 1.963 37 E HA 0.449 4.799 4.350 -0.000 0.000 0.274 37 E C -0.086 176.518 176.600 0.006 0.000 1.061 37 E CA -0.285 56.115 56.400 0.000 0.000 0.847 37 E CB 0.847 30.548 29.700 0.001 0.000 1.083 37 E HN 0.444 nan 8.360 nan 0.000 0.402 38 T N 0.982 115.539 114.554 0.005 0.000 2.640 38 T HA 0.082 4.432 4.350 -0.000 0.000 0.279 38 T C -1.165 173.537 174.700 0.004 0.000 1.995 38 T CA -0.401 61.703 62.100 0.006 0.000 0.943 38 T CB 0.798 69.670 68.868 0.007 0.000 2.141 38 T HN 0.216 nan 8.240 nan 0.000 0.444 39 D N -0.515 119.887 120.400 0.003 0.000 2.335 39 D HA 0.221 4.861 4.640 -0.000 0.000 0.284 39 D C 0.053 176.352 176.300 -0.001 0.000 1.096 39 D CA -0.055 53.945 54.000 0.001 0.000 0.844 39 D CB 0.446 41.247 40.800 0.001 0.000 1.454 39 D HN 0.393 nan 8.370 nan 0.000 0.526 40 Q N 1.302 121.100 119.800 -0.003 0.000 2.330 40 Q HA 0.048 4.388 4.340 -0.000 0.000 0.279 40 Q C 0.317 176.314 176.000 -0.006 0.000 1.024 40 Q CA 0.164 55.963 55.803 -0.007 0.000 0.900 40 Q CB 0.689 29.421 28.738 -0.009 0.000 1.221 40 Q HN 0.140 nan 8.270 nan 0.000 0.396 41 R N 3.161 123.656 120.500 -0.009 0.000 4.240 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.255 41 R C -0.212 176.084 176.300 -0.006 0.000 0.494 41 R CA 0.188 56.283 56.100 -0.008 0.000 0.974 41 R CB -1.081 29.211 30.300 -0.013 0.000 0.920 41 R HN 0.380 nan 8.270 nan 0.000 0.309 42 I N 1.653 122.222 120.570 -0.002 0.000 2.315 42 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 42 I C -0.101 176.018 176.117 0.004 0.000 1.006 42 I CA -0.579 60.722 61.300 0.000 0.000 1.265 42 I CB 1.864 39.866 38.000 0.003 0.000 1.387 42 I HN 0.211 nan 8.210 nan 0.000 0.475 43 T N 6.984 121.540 114.554 0.002 0.000 2.876 43 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 43 T C -0.424 174.281 174.700 0.008 0.000 1.014 43 T CA -0.423 61.680 62.100 0.006 0.000 0.986 43 T CB 1.896 70.766 68.868 0.003 0.000 1.021 43 T HN 0.310 nan 8.240 nan 0.000 0.458 44 I N 1.968 122.547 120.570 0.015 0.000 2.582 44 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 44 I C 0.280 176.410 176.117 0.021 0.000 1.066 44 I CA -0.792 60.521 61.300 0.021 0.000 1.053 44 I CB 1.712 39.735 38.000 0.038 0.000 1.241 44 I HN 0.804 nan 8.210 nan 0.000 0.421 45 G N 6.647 115.457 108.800 0.017 0.000 2.723 45 G HA2 0.730 4.690 3.960 -0.000 0.000 0.295 45 G HA3 0.730 4.690 3.960 -0.000 0.000 0.295 45 G C -1.023 173.887 174.900 0.017 0.000 1.464 45 G CA -0.444 44.665 45.100 0.015 0.000 1.012 45 G HN 0.491 nan 8.290 nan 0.000 0.522 46 L N 0.040 121.275 121.223 0.021 0.000 2.279 46 L HA 0.658 4.998 4.340 -0.000 0.000 0.262 46 L C 0.186 177.065 176.870 0.015 0.000 1.019 46 L CA -1.439 53.415 54.840 0.024 0.000 0.823 46 L CB 1.504 43.585 42.059 0.038 0.000 1.358 46 L HN 0.614 nan 8.230 nan 0.000 0.432 47 N N -0.025 118.685 118.700 0.017 0.000 2.708 47 N HA -0.147 4.592 4.740 -0.000 0.000 0.255 47 N C -0.859 174.655 175.510 0.006 0.000 1.046 47 N CA 0.275 53.331 53.050 0.011 0.000 0.715 47 N CB -1.102 37.387 38.487 0.004 0.000 0.895 47 N HN 0.425 nan 8.380 nan 0.000 0.545 48 L N -0.579 120.650 121.223 0.010 0.000 2.578 48 L HA 0.738 5.078 4.340 -0.000 0.000 0.259 48 L C -1.981 174.888 176.870 -0.002 0.000 1.082 48 L CA -1.939 52.903 54.840 0.003 0.000 0.843 48 L CB 0.742 42.807 42.059 0.010 0.000 1.535 48 L HN -0.074 nan 8.230 nan 0.000 0.510 49 P HA 0.490 nan 4.420 nan 0.000 0.289 49 P C -1.136 176.154 177.300 -0.016 0.000 1.293 49 P CA -0.277 62.783 63.100 -0.067 0.000 0.897 49 P CB 2.245 33.842 31.700 -0.172 0.000 1.166 50 S N -0.529 115.179 115.700 0.013 0.000 4.703 50 S HA 0.662 5.132 4.470 -0.000 0.000 0.171 50 S C 0.438 175.130 174.600 0.153 0.000 1.296 50 S CA 0.320 58.627 58.200 0.179 0.000 1.062 50 S CB 0.142 63.447 63.200 0.176 0.000 2.076 50 S HN 0.571 nan 8.310 nan 0.000 0.699 51 G N 0.644 109.509 108.800 0.107 0.000 3.958 51 G HA2 0.207 4.167 3.960 -0.000 0.000 0.127 51 G HA3 0.207 4.167 3.960 -0.000 0.000 0.127 51 G C -0.075 174.855 174.900 0.049 0.000 1.260 51 G CA 0.102 45.248 45.100 0.075 0.000 1.105 51 G HN 0.392 nan 8.290 nan 0.000 0.431 52 E N 0.416 120.643 120.200 0.045 0.000 2.299 52 E HA 0.341 4.691 4.350 -0.000 0.000 0.193 52 E C 2.208 178.829 176.600 0.035 0.000 0.998 52 E CA 0.463 56.882 56.400 0.031 0.000 0.851 52 E CB 0.215 29.927 29.700 0.020 0.000 0.795 52 E HN 0.285 nan 8.360 nan 0.000 0.492 53 M N -1.440 118.190 119.600 0.050 0.000 2.398 53 M HA 0.140 4.619 4.480 -0.000 0.000 0.261 53 M C 1.619 177.949 176.300 0.050 0.000 1.125 53 M CA 1.560 56.893 55.300 0.055 0.000 1.183 53 M CB -0.011 32.638 32.600 0.082 0.000 1.322 53 M HN 0.354 nan 8.290 nan 0.000 0.467 54 G N 0.816 109.651 108.800 0.057 0.000 2.812 54 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 54 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 54 G C 0.782 175.702 174.900 0.033 0.000 1.275 54 G CA 0.347 45.470 45.100 0.037 0.000 0.769 54 G HN 0.408 nan 8.290 nan 0.000 0.527 55 R N 0.694 121.219 120.500 0.040 0.000 3.006 55 R HA 0.744 5.083 4.340 -0.000 0.000 0.235 55 R C -0.568 175.765 176.300 0.054 0.000 1.362 55 R CA -0.168 55.953 56.100 0.036 0.000 1.067 55 R CB 1.378 31.693 30.300 0.026 0.000 1.396 55 R HN 0.646 nan 8.270 nan 0.000 0.504 56 K N 0.174 120.601 120.400 0.044 0.000 2.801 56 K HA 0.188 4.508 4.320 -0.000 0.000 0.287 56 K C -2.076 174.540 176.600 0.028 0.000 1.084 56 K CA -0.886 55.429 56.287 0.047 0.000 0.901 56 K CB 0.598 33.135 32.500 0.062 0.000 1.405 56 K HN 0.263 nan 8.250 nan 0.000 0.378 57 D N 1.186 121.604 120.400 0.030 0.000 2.388 57 D HA 0.699 5.339 4.640 -0.000 0.000 0.254 57 D C -0.768 175.534 176.300 0.002 0.000 1.111 57 D CA -0.261 53.754 54.000 0.025 0.000 0.993 57 D CB 1.358 42.184 40.800 0.043 0.000 1.118 57 D HN 0.588 nan 8.370 nan 0.000 0.502 58 L N -0.582 120.640 121.223 -0.002 0.000 2.973 58 L HA 0.390 4.730 4.340 -0.000 0.000 0.254 58 L C -1.958 174.903 176.870 -0.015 0.000 0.947 58 L CA -0.495 54.329 54.840 -0.026 0.000 1.064 58 L CB 0.249 42.273 42.059 -0.058 0.000 1.534 58 L HN 0.152 nan 8.230 nan 0.000 0.504 59 I N 2.977 123.538 120.570 -0.015 0.000 2.713 59 I HA 0.539 4.708 4.170 -0.000 0.000 0.300 59 I C 0.300 176.407 176.117 -0.017 0.000 1.009 59 I CA 0.060 61.354 61.300 -0.011 0.000 1.305 59 I CB 1.237 39.228 38.000 -0.015 0.000 1.430 59 I HN 0.564 nan 8.210 nan 0.000 0.546 60 K N 5.111 125.505 120.400 -0.011 0.000 2.640 60 K HA 0.466 4.786 4.320 -0.000 0.000 0.245 60 K C -1.490 175.106 176.600 -0.007 0.000 0.962 60 K CA -0.504 55.776 56.287 -0.012 0.000 0.896 60 K CB 1.374 33.866 32.500 -0.014 0.000 1.147 60 K HN 0.330 nan 8.250 nan 0.000 0.445 61 I N 3.043 123.612 120.570 -0.002 0.000 2.313 61 I HA 0.144 4.313 4.170 -0.000 0.000 0.286 61 I C 0.587 176.707 176.117 0.005 0.000 1.091 61 I CA -0.352 60.951 61.300 0.004 0.000 1.216 61 I CB 0.508 38.515 38.000 0.012 0.000 1.434 61 I HN 0.542 nan 8.210 nan 0.000 0.487 62 E N 6.248 126.442 120.200 -0.010 0.000 2.585 62 E HA -0.078 4.271 4.350 -0.000 0.000 0.252 62 E C -0.045 176.536 176.600 -0.031 0.000 0.981 62 E CA 0.324 56.708 56.400 -0.027 0.000 0.943 62 E CB 0.278 29.959 29.700 -0.031 0.000 0.923 62 E HN 0.414 nan 8.360 nan 0.000 0.486 63 N N 2.491 121.161 118.700 -0.051 0.000 2.537 63 N HA -0.230 4.509 4.740 -0.000 0.000 0.302 63 N C -0.694 174.781 175.510 -0.059 0.000 1.368 63 N CA 1.291 54.292 53.050 -0.083 0.000 0.666 63 N CB -0.266 38.164 38.487 -0.094 0.000 1.006 63 N HN 0.538 nan 8.380 nan 0.000 0.507 64 T N 2.041 116.565 114.554 -0.050 0.000 3.516 64 T HA 0.154 4.504 4.350 -0.000 0.000 0.444 64 T C -1.027 173.777 174.700 0.175 0.000 1.383 64 T CA -0.593 61.514 62.100 0.011 0.000 1.060 64 T CB -0.175 68.708 68.868 0.024 0.000 1.463 64 T HN 0.291 nan 8.240 nan 0.000 0.437 65 F N 3.335 123.273 119.950 -0.020 0.000 2.411 65 F HA 0.717 5.244 4.527 -0.000 0.000 0.324 65 F C 0.453 176.241 175.800 -0.021 0.000 1.086 65 F CA -1.190 56.798 58.000 -0.021 0.000 1.028 65 F CB 1.149 40.139 39.000 -0.018 0.000 1.284 65 F HN 0.344 nan 8.300 nan 0.000 0.501 66 L N 0.711 121.963 121.223 0.049 0.000 2.334 66 L HA 0.342 4.682 4.340 -0.000 0.000 0.270 66 L C 0.128 176.958 176.870 -0.067 0.000 1.018 66 L CA -0.682 54.137 54.840 -0.035 0.000 0.811 66 L CB 2.028 44.028 42.059 -0.098 0.000 1.271 66 L HN 0.628 nan 8.230 nan 0.000 0.443 67 S N -0.583 115.093 115.700 -0.040 0.000 2.641 67 S HA 0.080 4.550 4.470 -0.000 0.000 0.261 67 S C 0.774 175.332 174.600 -0.070 0.000 1.257 67 S CA -0.274 57.904 58.200 -0.036 0.000 0.983 67 S CB 1.124 64.318 63.200 -0.009 0.000 0.990 67 S HN 0.720 nan 8.310 nan 0.000 0.572 68 E N 0.503 120.670 120.200 -0.055 0.000 2.107 68 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 68 E C 1.215 177.785 176.600 -0.051 0.000 0.982 68 E CA 1.237 57.599 56.400 -0.064 0.000 0.809 68 E CB -0.470 29.202 29.700 -0.046 0.000 0.756 68 E HN 0.716 nan 8.360 nan 0.000 0.459 69 D N 0.636 121.018 120.400 -0.030 0.000 2.123 69 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 69 D C 2.027 178.314 176.300 -0.021 0.000 0.976 69 D CA 0.724 54.714 54.000 -0.016 0.000 0.831 69 D CB -0.190 40.613 40.800 0.004 0.000 0.974 69 D HN 0.310 nan 8.370 nan 0.000 0.469 70 Q N 0.530 120.313 119.800 -0.028 0.000 2.152 70 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 70 Q C 2.412 178.352 176.000 -0.100 0.000 0.985 70 Q CA 0.853 56.626 55.803 -0.051 0.000 0.863 70 Q CB -0.050 28.657 28.738 -0.051 0.000 0.904 70 Q HN 0.163 nan 8.270 nan 0.000 0.422 71 V N 1.633 121.491 119.914 -0.093 0.000 2.469 71 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 71 V C 1.583 177.627 176.094 -0.083 0.000 1.064 71 V CA 1.898 64.136 62.300 -0.103 0.000 1.066 71 V CB -0.447 31.316 31.823 -0.100 0.000 0.667 71 V HN 0.354 nan 8.190 nan 0.000 0.461 72 D N -0.874 119.491 120.400 -0.058 0.000 2.149 72 D HA -0.088 4.552 4.640 -0.000 0.000 0.206 72 D C 2.311 178.600 176.300 -0.018 0.000 0.967 72 D CA 0.642 54.620 54.000 -0.037 0.000 0.848 72 D CB -0.223 40.565 40.800 -0.021 0.000 0.998 72 D HN 0.348 nan 8.370 nan 0.000 0.474 73 Q N 0.542 120.351 119.800 0.014 0.000 2.242 73 Q HA -0.170 4.170 4.340 -0.000 0.000 0.211 73 Q C 2.325 178.394 176.000 0.116 0.000 0.992 73 Q CA 0.765 56.637 55.803 0.116 0.000 0.889 73 Q CB -0.444 28.453 28.738 0.265 0.000 0.913 73 Q HN 0.278 nan 8.270 nan 0.000 0.422 74 L N 0.321 121.503 121.223 -0.067 0.000 2.275 74 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 74 L C 2.304 179.189 176.870 0.026 0.000 1.119 74 L CA 1.348 56.153 54.840 -0.059 0.000 0.790 74 L CB -0.928 41.023 42.059 -0.179 0.000 0.919 74 L HN 0.130 nan 8.230 nan 0.000 0.443 75 A N -0.763 122.045 122.820 -0.020 0.000 2.042 75 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 75 A C 2.268 179.797 177.584 -0.090 0.000 1.167 75 A CA 1.662 53.672 52.037 -0.045 0.000 0.649 75 A CB -0.681 18.288 19.000 -0.052 0.000 0.809 75 A HN 0.374 nan 8.150 nan 0.000 0.457 76 L N -2.153 118.981 121.223 -0.148 0.000 2.179 76 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 76 L C 2.071 178.739 176.870 -0.337 0.000 1.096 76 L CA 1.816 56.461 54.840 -0.326 0.000 0.779 76 L CB -0.547 41.233 42.059 -0.465 0.000 0.922 76 L HN 0.538 nan 8.230 nan 0.000 0.443 77 Y N -0.102 120.224 120.300 0.043 0.000 2.353 77 Y HA 0.260 4.809 4.550 -0.000 0.000 0.294 77 Y C 1.533 177.455 175.900 0.037 0.000 1.135 77 Y CA 0.437 58.575 58.100 0.064 0.000 1.176 77 Y CB -0.264 38.272 38.460 0.127 0.000 1.124 77 Y HN 0.115 nan 8.280 nan 0.000 0.537 78 A N 1.056 123.978 122.820 0.169 0.000 2.801 78 A HA 0.433 4.753 4.320 -0.000 0.000 0.344 78 A C -2.230 175.375 177.584 0.035 0.000 1.322 78 A CA -1.316 50.774 52.037 0.089 0.000 0.913 78 A CB -0.077 18.963 19.000 0.067 0.000 1.140 78 A HN 0.089 nan 8.150 nan 0.000 0.487 79 P HA -0.076 nan 4.420 nan 0.000 0.206 79 P C -0.104 177.195 177.300 -0.002 0.000 1.209 79 P CA 0.859 63.955 63.100 -0.008 0.000 0.923 79 P CB 0.094 31.785 31.700 -0.014 0.000 0.761 80 Q N 0.557 120.360 119.800 0.005 0.000 2.381 80 Q HA 0.525 4.865 4.340 -0.000 0.000 0.243 80 Q C -0.119 175.897 176.000 0.027 0.000 1.154 80 Q CA 0.095 55.898 55.803 -0.001 0.000 0.899 80 Q CB -0.428 28.306 28.738 -0.006 0.000 1.396 80 Q HN 0.194 nan 8.270 nan 0.000 0.485 81 A N 1.612 124.451 122.820 0.030 0.000 2.549 81 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 81 A C -1.014 176.603 177.584 0.055 0.000 1.034 81 A CA -0.616 51.477 52.037 0.092 0.000 0.655 81 A CB 1.452 20.502 19.000 0.083 0.000 1.299 81 A HN 0.351 nan 8.150 nan 0.000 0.427 82 T N 0.702 115.311 114.554 0.091 0.000 3.172 82 T HA 0.497 4.847 4.350 -0.000 0.000 0.320 82 T C -0.795 173.919 174.700 0.023 0.000 1.085 82 T CA -0.404 61.720 62.100 0.040 0.000 1.052 82 T CB 1.409 70.299 68.868 0.037 0.000 1.107 82 T HN 1.001 nan 8.240 nan 0.000 0.458 83 V N 3.879 123.777 119.914 -0.026 0.000 2.614 83 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 83 V C 0.330 176.393 176.094 -0.051 0.000 1.049 83 V CA -0.520 61.749 62.300 -0.052 0.000 1.038 83 V CB 0.471 32.235 31.823 -0.098 0.000 0.980 83 V HN 0.782 nan 8.190 nan 0.000 0.481 84 N N 3.431 122.111 118.700 -0.032 0.000 2.462 84 N HA 0.304 5.043 4.740 -0.000 0.000 0.242 84 N C 0.316 175.824 175.510 -0.004 0.000 1.010 84 N CA -0.325 52.718 53.050 -0.012 0.000 0.939 84 N CB 0.694 39.189 38.487 0.013 0.000 1.127 84 N HN 0.452 nan 8.380 nan 0.000 0.509 85 R N 2.821 123.295 120.500 -0.042 0.000 4.464 85 R HA 0.208 4.548 4.340 -0.000 0.000 0.229 85 R C -0.328 176.067 176.300 0.159 0.000 1.916 85 R CA -0.245 55.838 56.100 -0.028 0.000 1.601 85 R CB -0.554 29.661 30.300 -0.143 0.000 1.315 85 R HN 0.574 nan 8.270 nan 0.000 0.725 86 I N 0.609 121.269 120.570 0.150 0.000 2.618 86 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 86 I C 0.001 176.186 176.117 0.113 0.000 1.146 86 I CA 0.667 62.030 61.300 0.106 0.000 1.425 86 I CB 0.817 38.847 38.000 0.050 0.000 1.383 86 I HN 0.132 nan 8.210 nan 0.000 0.562 87 D N 6.494 126.939 120.400 0.076 0.000 2.514 87 D HA 0.225 4.864 4.640 -0.000 0.000 0.267 87 D C -1.082 175.234 176.300 0.026 0.000 1.165 87 D CA -0.174 53.849 54.000 0.039 0.000 0.958 87 D CB 0.049 40.881 40.800 0.053 0.000 0.992 87 D HN 0.411 nan 8.370 nan 0.000 0.506 88 N N 2.254 120.938 118.700 -0.027 0.000 2.483 88 N HA -0.218 4.522 4.740 -0.000 0.000 0.280 88 N C -0.211 175.373 175.510 0.124 0.000 1.315 88 N CA 0.332 53.362 53.050 -0.034 0.000 0.637 88 N CB -0.892 37.652 38.487 0.095 0.000 0.893 88 N HN 0.532 nan 8.380 nan 0.000 0.535 89 Y N -2.358 117.949 120.300 0.012 0.000 2.919 89 Y HA -0.348 4.202 4.550 -0.000 0.000 0.489 89 Y C 1.033 176.942 175.900 0.015 0.000 1.116 89 Y CA 2.049 60.156 58.100 0.012 0.000 2.847 89 Y CB -0.938 37.526 38.460 0.008 0.000 0.845 89 Y HN 0.488 nan 8.280 nan 0.000 0.542 90 E N 2.273 122.580 120.200 0.179 0.000 2.081 90 E HA 0.247 4.596 4.350 -0.000 0.000 0.270 90 E C -0.428 176.217 176.600 0.074 0.000 1.180 90 E CA 0.035 56.499 56.400 0.107 0.000 0.926 90 E CB 0.386 30.139 29.700 0.088 0.000 1.035 90 E HN 0.161 nan 8.360 nan 0.000 0.418 91 V N 5.724 125.675 119.914 0.062 0.000 2.357 91 V HA -0.048 4.072 4.120 -0.000 0.000 0.239 91 V C 0.482 176.601 176.094 0.042 0.000 1.168 91 V CA -0.056 62.273 62.300 0.047 0.000 1.262 91 V CB -0.946 30.901 31.823 0.039 0.000 1.314 91 V HN 0.343 nan 8.190 nan 0.000 0.486 92 V N 1.551 121.495 119.914 0.049 0.000 2.305 92 V HA 0.989 5.109 4.120 -0.000 0.000 0.275 92 V C 0.383 176.504 176.094 0.044 0.000 1.020 92 V CA -0.100 62.226 62.300 0.043 0.000 0.811 92 V CB 0.879 32.730 31.823 0.047 0.000 1.031 92 V HN 1.022 nan 8.190 nan 0.000 0.439 93 G N 3.665 112.479 108.800 0.023 0.000 2.403 93 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.393 93 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.393 93 G C -0.719 174.170 174.900 -0.018 0.000 1.106 93 G CA -0.955 44.147 45.100 0.003 0.000 1.305 93 G HN 0.714 nan 8.290 nan 0.000 0.628 94 K N 1.873 122.261 120.400 -0.019 0.000 2.300 94 K HA 0.434 4.753 4.320 -0.000 0.000 0.264 94 K C 0.449 177.026 176.600 -0.038 0.000 1.083 94 K CA -0.462 55.811 56.287 -0.023 0.000 0.958 94 K CB 1.272 33.767 32.500 -0.007 0.000 1.318 94 K HN 0.564 nan 8.250 nan 0.000 0.448 95 S N 3.002 118.666 115.700 -0.061 0.000 2.416 95 S HA 0.233 4.703 4.470 -0.000 0.000 0.287 95 S C 0.129 174.696 174.600 -0.055 0.000 1.139 95 S CA -0.898 57.260 58.200 -0.071 0.000 1.058 95 S CB 1.198 64.331 63.200 -0.112 0.000 0.967 95 S HN 0.437 nan 8.310 nan 0.000 0.495 96 R N 3.187 123.659 120.500 -0.045 0.000 2.346 96 R HA 0.273 4.612 4.340 -0.000 0.000 0.309 96 R C -2.776 173.500 176.300 -0.041 0.000 1.119 96 R CA -2.071 54.007 56.100 -0.038 0.000 1.112 96 R CB 0.179 30.459 30.300 -0.033 0.000 1.132 96 R HN 0.450 nan 8.270 nan 0.000 0.538 97 P HA -0.119 nan 4.420 nan 0.000 0.245 97 P C -0.538 176.737 177.300 -0.041 0.000 1.123 97 P CA 0.760 63.832 63.100 -0.046 0.000 0.853 97 P CB 0.303 31.974 31.700 -0.050 0.000 0.786 98 S N 3.547 119.224 115.700 -0.039 0.000 2.585 98 S HA 0.305 4.775 4.470 -0.000 0.000 0.277 98 S C 0.011 174.587 174.600 -0.040 0.000 1.241 98 S CA -0.878 57.299 58.200 -0.038 0.000 1.041 98 S CB 0.208 63.388 63.200 -0.033 0.000 0.987 98 S HN 0.320 nan 8.310 nan 0.000 0.512 99 L N 6.498 127.692 121.223 -0.047 0.000 2.720 99 L HA 0.158 4.498 4.340 -0.000 0.000 0.289 99 L C -1.927 174.920 176.870 -0.038 0.000 1.232 99 L CA -0.283 54.524 54.840 -0.055 0.000 0.915 99 L CB -0.365 41.654 42.059 -0.065 0.000 1.184 99 L HN 0.516 nan 8.230 nan 0.000 0.491 100 P HA 0.179 nan 4.420 nan 0.000 0.276 100 P C -0.643 176.655 177.300 -0.003 0.000 1.244 100 P CA -0.365 62.730 63.100 -0.009 0.000 0.801 100 P CB 0.872 32.577 31.700 0.008 0.000 1.006 101 E N 0.704 120.909 120.200 0.009 0.000 2.452 101 E HA 0.105 4.455 4.350 -0.000 0.000 0.197 101 E C 0.689 177.311 176.600 0.035 0.000 1.022 101 E CA 0.305 56.715 56.400 0.016 0.000 0.890 101 E CB 0.144 29.850 29.700 0.009 0.000 0.918 101 E HN 0.334 nan 8.360 nan 0.000 0.496 102 R N 0.961 121.488 120.500 0.044 0.000 2.514 102 R HA 0.397 4.737 4.340 -0.000 0.000 0.296 102 R C -1.387 174.968 176.300 0.092 0.000 1.012 102 R CA -0.562 55.578 56.100 0.068 0.000 0.897 102 R CB 0.878 31.205 30.300 0.045 0.000 1.184 102 R HN -0.010 nan 8.270 nan 0.000 0.440 103 I N 3.355 124.010 120.570 0.141 0.000 2.404 103 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 103 I C -0.781 175.463 176.117 0.212 0.000 0.992 103 I CA -0.656 60.739 61.300 0.157 0.000 1.149 103 I CB 1.745 39.815 38.000 0.117 0.000 1.315 103 I HN 0.678 nan 8.210 nan 0.000 0.446 104 D N 4.541 125.039 120.400 0.163 0.000 2.879 104 D HA 0.478 5.118 4.640 -0.000 0.000 0.236 104 D C 0.191 176.560 176.300 0.115 0.000 1.171 104 D CA -0.231 53.858 54.000 0.148 0.000 0.868 104 D CB 1.454 42.313 40.800 0.098 0.000 1.598 104 D HN 0.552 nan 8.370 nan 0.000 0.497 105 N N -0.618 118.155 118.700 0.122 0.000 2.366 105 N HA -0.257 4.483 4.740 -0.000 0.000 0.211 105 N C 1.069 176.597 175.510 0.029 0.000 1.174 105 N CA 1.576 54.667 53.050 0.068 0.000 2.731 105 N CB -0.898 37.606 38.487 0.029 0.000 0.831 105 N HN 0.323 nan 8.380 nan 0.000 0.452 106 V N -1.258 118.646 119.914 -0.016 0.000 3.541 106 V HA 0.358 4.478 4.120 -0.000 0.000 0.267 106 V C 0.678 176.778 176.094 0.010 0.000 1.213 106 V CA 0.494 62.746 62.300 -0.080 0.000 1.149 106 V CB -0.282 31.377 31.823 -0.273 0.000 0.822 106 V HN 0.240 nan 8.190 nan 0.000 0.462 107 L N 0.711 121.976 121.223 0.070 0.000 2.334 107 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 107 L C -0.560 176.403 176.870 0.156 0.000 1.036 107 L CA -0.701 54.145 54.840 0.009 0.000 0.807 107 L CB 2.048 43.937 42.059 -0.282 0.000 1.231 107 L HN -0.042 nan 8.230 nan 0.000 0.438 108 V N 1.501 121.467 119.914 0.086 0.000 2.417 108 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 108 V C -0.102 176.150 176.094 0.264 0.000 1.024 108 V CA -0.704 61.713 62.300 0.196 0.000 0.861 108 V CB 1.843 33.734 31.823 0.114 0.000 0.985 108 V HN 0.894 nan 8.190 nan 0.000 0.436 109 C N 9.240 128.780 119.300 0.400 0.000 2.624 109 C HA 0.256 4.716 4.460 -0.000 0.000 0.397 109 C C -0.102 174.991 174.990 0.172 0.000 1.331 109 C CA -1.099 58.109 59.018 0.317 0.000 1.716 109 C CB 0.080 27.939 27.740 0.199 0.000 2.452 109 C HN 0.822 nan 8.230 nan 0.000 0.586 110 P HA -0.079 nan 4.420 nan 0.000 0.239 110 P C -0.007 177.191 177.300 -0.170 0.000 1.184 110 P CA 0.690 63.595 63.100 -0.324 0.000 0.760 110 P CB -0.226 31.117 31.700 -0.595 0.000 0.884 111 N N 1.269 119.968 118.700 -0.002 0.000 2.415 111 N HA 0.023 4.762 4.740 -0.000 0.000 0.250 111 N C 1.141 176.827 175.510 0.293 0.000 1.127 111 N CA -0.023 53.159 53.050 0.220 0.000 0.945 111 N CB 0.168 38.880 38.487 0.375 0.000 1.196 111 N HN -0.109 nan 8.380 nan 0.000 0.499 112 S N 2.292 118.067 115.700 0.126 0.000 2.584 112 S HA -0.129 4.341 4.470 -0.000 0.000 0.240 112 S C 1.186 175.863 174.600 0.129 0.000 0.975 112 S CA 0.770 58.990 58.200 0.034 0.000 0.949 112 S CB -0.228 62.953 63.200 -0.030 0.000 0.761 112 S HN 0.654 nan 8.310 nan 0.000 0.536 113 N N -0.002 118.799 118.700 0.169 0.000 2.197 113 N HA 0.146 4.886 4.740 -0.000 0.000 0.201 113 N C 0.249 175.836 175.510 0.128 0.000 1.148 113 N CA -0.204 52.923 53.050 0.129 0.000 0.883 113 N CB 0.503 39.043 38.487 0.090 0.000 1.012 113 N HN 0.501 nan 8.380 nan 0.000 0.507 114 C N 0.526 119.920 119.300 0.156 0.000 2.634 114 C HA 0.074 4.534 4.460 -0.000 0.000 0.417 114 C C 2.323 177.276 174.990 -0.061 0.000 1.334 114 C CA -0.564 58.474 59.018 0.033 0.000 1.829 114 C CB -1.022 26.698 27.740 -0.034 0.000 2.665 114 C HN 0.519 nan 8.230 nan 0.000 0.614 115 I N 4.630 125.138 120.570 -0.103 0.000 2.264 115 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 115 I C 2.625 178.573 176.117 -0.282 0.000 1.111 115 I CA 2.532 63.738 61.300 -0.157 0.000 1.382 115 I CB -0.301 37.597 38.000 -0.170 0.000 1.060 115 I HN 0.968 nan 8.210 nan 0.000 0.418 116 S N 0.009 115.428 115.700 -0.468 0.000 2.389 116 S HA -0.353 4.117 4.470 -0.000 0.000 0.231 116 S C 2.138 176.550 174.600 -0.314 0.000 1.052 116 S CA 1.783 59.657 58.200 -0.543 0.000 1.053 116 S CB -1.092 61.789 63.200 -0.532 0.000 0.886 116 S HN 0.586 nan 8.310 nan 0.000 0.456 117 H N 2.441 121.455 119.070 -0.093 0.000 2.257 117 H HA -0.052 4.504 4.556 -0.000 0.000 0.292 117 H C 2.795 178.089 175.328 -0.056 0.000 1.075 117 H CA 1.871 57.887 56.048 -0.054 0.000 1.212 117 H CB -1.304 28.439 29.762 -0.031 0.000 1.354 117 H HN 0.634 nan 8.280 nan 0.000 0.497 118 A N 1.843 124.708 122.820 0.075 0.000 1.969 118 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 118 A C 1.126 178.699 177.584 -0.019 0.000 1.169 118 A CA 0.574 52.623 52.037 0.021 0.000 0.635 118 A CB -0.042 18.965 19.000 0.011 0.000 0.810 118 A HN 0.313 nan 8.150 nan 0.000 0.445 119 E N 0.358 120.521 120.200 -0.062 0.000 2.349 119 E HA 0.194 4.544 4.350 -0.000 0.000 0.265 119 E C -2.197 174.355 176.600 -0.080 0.000 1.064 119 E CA -1.994 54.356 56.400 -0.084 0.000 0.886 119 E CB 0.045 29.664 29.700 -0.135 0.000 1.036 119 E HN 0.192 nan 8.360 nan 0.000 0.413 120 P HA 0.008 nan 4.420 nan 0.000 0.249 120 P C -0.120 177.159 177.300 -0.036 0.000 1.686 120 P CA 0.220 63.298 63.100 -0.036 0.000 0.873 120 P CB -0.387 31.301 31.700 -0.021 0.000 1.828 121 V N -3.235 116.638 119.914 -0.068 0.000 2.960 121 V HA 0.677 4.796 4.120 -0.000 0.000 0.315 121 V C 0.020 176.117 176.094 0.004 0.000 1.087 121 V CA -1.009 61.273 62.300 -0.030 0.000 0.982 121 V CB 1.860 33.615 31.823 -0.112 0.000 1.039 121 V HN -0.018 nan 8.190 nan 0.000 0.437 122 S N 1.814 117.559 115.700 0.076 0.000 2.578 122 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 122 S C 0.411 175.099 174.600 0.146 0.000 1.195 122 S CA -0.240 58.011 58.200 0.086 0.000 1.050 122 S CB 1.389 64.635 63.200 0.076 0.000 1.012 122 S HN 1.312 nan 8.310 nan 0.000 0.511 123 S N 1.524 117.309 115.700 0.143 0.000 2.617 123 S HA 0.609 5.079 4.470 -0.000 0.000 0.255 123 S C 0.080 174.755 174.600 0.124 0.000 1.318 123 S CA -0.332 57.965 58.200 0.162 0.000 0.978 123 S CB 0.520 63.932 63.200 0.353 0.000 0.961 123 S HN 1.283 nan 8.310 nan 0.000 0.582 124 S N -0.140 115.526 115.700 -0.058 0.000 2.658 124 S HA 0.536 5.006 4.470 -0.000 0.000 0.312 124 S C -1.714 172.719 174.600 -0.279 0.000 1.006 124 S CA -1.000 57.211 58.200 0.018 0.000 0.855 124 S CB -0.455 62.706 63.200 -0.065 0.000 1.053 124 S HN 0.619 nan 8.310 nan 0.000 0.455 125 F N 1.516 121.480 119.950 0.023 0.000 2.603 125 F HA 0.881 5.408 4.527 -0.000 0.000 0.317 125 F C 0.471 176.278 175.800 0.012 0.000 1.066 125 F CA -0.566 57.452 58.000 0.031 0.000 0.941 125 F CB 2.061 41.101 39.000 0.067 0.000 1.291 125 F HN 0.921 nan 8.300 nan 0.000 0.472 126 A N 1.786 124.719 122.820 0.189 0.000 2.341 126 A HA 0.653 4.973 4.320 -0.000 0.000 0.326 126 A C -0.697 176.951 177.584 0.106 0.000 1.402 126 A CA -0.570 51.526 52.037 0.099 0.000 0.957 126 A CB -0.299 18.727 19.000 0.044 0.000 1.151 126 A HN 0.536 nan 8.150 nan 0.000 0.533 127 V N 3.200 123.164 119.914 0.082 0.000 2.811 127 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 127 V C 0.553 176.665 176.094 0.031 0.000 1.063 127 V CA 0.236 62.567 62.300 0.052 0.000 1.088 127 V CB 0.688 32.524 31.823 0.021 0.000 0.982 127 V HN 1.101 nan 8.190 nan 0.000 0.485 128 R N 2.716 123.230 120.500 0.024 0.000 2.644 128 R HA 0.427 4.767 4.340 -0.000 0.000 0.257 128 R C -1.138 175.170 176.300 0.013 0.000 1.082 128 R CA -0.967 55.141 56.100 0.015 0.000 0.927 128 R CB 1.306 31.617 30.300 0.019 0.000 1.258 128 R HN 0.648 nan 8.270 nan 0.000 0.459 129 K N 3.714 124.116 120.400 0.004 0.000 2.290 129 K HA 0.249 4.569 4.320 -0.000 0.000 0.250 129 K C -0.731 175.878 176.600 0.014 0.000 1.092 129 K CA -0.736 55.554 56.287 0.006 0.000 1.006 129 K CB 1.021 33.515 32.500 -0.009 0.000 1.549 129 K HN 0.708 nan 8.250 nan 0.000 0.436 130 R N 2.340 122.855 120.500 0.025 0.000 2.298 130 R HA 0.255 4.595 4.340 -0.000 0.000 0.310 130 R C 0.282 176.598 176.300 0.026 0.000 1.068 130 R CA 0.789 56.903 56.100 0.023 0.000 0.957 130 R CB 0.559 30.875 30.300 0.026 0.000 1.003 130 R HN 0.734 nan 8.270 nan 0.000 0.454 131 A N 3.752 126.583 122.820 0.018 0.000 3.408 131 A HA -0.378 3.942 4.320 -0.000 0.000 0.269 131 A C 1.163 178.760 177.584 0.021 0.000 1.124 131 A CA 1.708 53.756 52.037 0.018 0.000 0.999 131 A CB -2.089 16.923 19.000 0.021 0.000 1.067 131 A HN 1.283 nan 8.150 nan 0.000 0.815 132 N N -2.098 116.615 118.700 0.022 0.000 2.980 132 N HA -0.274 4.466 4.740 -0.000 0.000 0.213 132 N C 0.041 175.573 175.510 0.038 0.000 0.892 132 N CA 1.898 54.959 53.050 0.019 0.000 1.025 132 N CB -2.029 36.465 38.487 0.012 0.000 1.030 132 N HN 1.248 nan 8.380 nan 0.000 0.585 133 D N 2.848 123.287 120.400 0.065 0.000 2.494 133 D HA 0.071 4.710 4.640 -0.000 0.000 0.249 133 D C 0.689 177.110 176.300 0.202 0.000 1.223 133 D CA 0.098 54.179 54.000 0.135 0.000 0.865 133 D CB -1.282 39.577 40.800 0.098 0.000 0.974 133 D HN 0.537 nan 8.370 nan 0.000 0.491 134 I N -0.452 120.181 120.570 0.104 0.000 3.539 134 I HA -0.282 3.888 4.170 -0.000 0.000 0.126 134 I C 0.172 176.360 176.117 0.118 0.000 0.980 134 I CA 0.381 61.724 61.300 0.070 0.000 2.747 134 I CB -0.921 37.054 38.000 -0.041 0.000 1.156 134 I HN 0.295 nan 8.210 nan 0.000 0.344 135 A N 8.385 131.254 122.820 0.082 0.000 2.253 135 A HA 0.766 5.086 4.320 -0.000 0.000 0.316 135 A C -0.286 177.363 177.584 0.108 0.000 1.327 135 A CA -0.525 51.568 52.037 0.093 0.000 0.917 135 A CB 0.419 19.454 19.000 0.058 0.000 1.162 135 A HN 0.572 nan 8.150 nan 0.000 0.535 136 L N 2.435 123.754 121.223 0.159 0.000 2.292 136 L HA 0.453 4.792 4.340 -0.000 0.000 0.284 136 L C 0.514 177.607 176.870 0.371 0.000 1.065 136 L CA -0.228 54.751 54.840 0.232 0.000 0.806 136 L CB 1.174 43.312 42.059 0.132 0.000 1.175 136 L HN 0.672 nan 8.230 nan 0.000 0.431 137 K N 2.665 123.252 120.400 0.313 0.000 2.213 137 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 137 K C -0.823 175.851 176.600 0.124 0.000 1.002 137 K CA -0.658 55.748 56.287 0.198 0.000 0.868 137 K CB 1.355 33.891 32.500 0.060 0.000 1.093 137 K HN 0.724 nan 8.250 nan 0.000 0.454 138 C N 6.130 125.464 119.300 0.057 0.000 2.619 138 C HA 0.084 4.544 4.460 -0.000 0.000 0.389 138 C C 1.800 176.619 174.990 -0.285 0.000 1.314 138 C CA -0.130 58.699 59.018 -0.315 0.000 1.678 138 C CB -0.938 26.748 27.740 -0.090 0.000 2.398 138 C HN 1.138 nan 8.230 nan 0.000 0.582 139 K N 3.725 123.857 120.400 -0.446 0.000 2.189 139 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 139 K C 0.615 176.912 176.600 -0.506 0.000 1.046 139 K CA 2.367 58.370 56.287 -0.473 0.000 0.928 139 K CB -0.136 31.978 32.500 -0.644 0.000 0.720 139 K HN 0.894 nan 8.250 nan 0.000 0.458 140 Y N -0.120 120.070 120.300 -0.183 0.000 2.217 140 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 140 Y C 2.750 178.602 175.900 -0.080 0.000 1.117 140 Y CA 0.866 58.892 58.100 -0.123 0.000 1.113 140 Y CB -0.770 37.605 38.460 -0.141 0.000 1.053 140 Y HN 0.342 nan 8.280 nan 0.000 0.501 141 C N 0.214 119.582 119.300 0.113 0.000 2.472 141 C HA 0.052 4.512 4.460 -0.000 0.000 0.278 141 C C 0.898 175.904 174.990 0.028 0.000 1.447 141 C CA 0.265 59.329 59.018 0.076 0.000 1.773 141 C CB -1.444 26.364 27.740 0.113 0.000 1.793 141 C HN 0.705 nan 8.230 nan 0.000 0.544 142 E N -0.754 119.442 120.200 -0.007 0.000 3.170 142 E HA -0.179 4.171 4.350 -0.000 0.000 0.284 142 E C -0.589 175.977 176.600 -0.056 0.000 0.967 142 E CA 0.762 57.139 56.400 -0.038 0.000 0.919 142 E CB -1.051 28.627 29.700 -0.037 0.000 1.469 142 E HN 0.648 nan 8.360 nan 0.000 0.444 143 K N 1.277 121.640 120.400 -0.061 0.000 2.143 143 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 143 K C 0.071 176.420 176.600 -0.418 0.000 1.001 143 K CA -0.116 56.022 56.287 -0.249 0.000 0.915 143 K CB 1.016 33.358 32.500 -0.264 0.000 1.047 143 K HN 0.112 nan 8.250 nan 0.000 0.458 144 E N 2.333 122.220 120.200 -0.521 0.000 2.145 144 E HA 0.352 4.701 4.350 -0.000 0.000 0.270 144 E C -0.988 175.315 176.600 -0.494 0.000 0.906 144 E CA -0.496 55.695 56.400 -0.349 0.000 0.761 144 E CB 0.762 30.385 29.700 -0.128 0.000 1.116 144 E HN 0.241 nan 8.360 nan 0.000 0.408 145 F N 0.350 120.357 119.950 0.095 0.000 2.598 145 F HA 0.307 4.834 4.527 -0.000 0.000 0.327 145 F C 0.637 176.459 175.800 0.037 0.000 1.057 145 F CA -1.167 56.869 58.000 0.060 0.000 0.957 145 F CB 1.361 40.399 39.000 0.063 0.000 1.278 145 F HN 0.164 nan 8.300 nan 0.000 0.484 146 S N 0.017 115.839 115.700 0.202 0.000 2.505 146 S HA 0.084 4.553 4.470 -0.000 0.000 0.276 146 S C 1.260 175.881 174.600 0.035 0.000 1.274 146 S CA -0.253 58.004 58.200 0.095 0.000 1.053 146 S CB -0.238 62.982 63.200 0.033 0.000 0.919 146 S HN 0.834 nan 8.310 nan 0.000 0.490 147 H N 4.855 123.933 119.070 0.013 0.000 2.478 147 H HA -0.168 4.388 4.556 -0.000 0.000 0.294 147 H C 1.109 176.408 175.328 -0.048 0.000 1.125 147 H CA 2.509 58.528 56.048 -0.049 0.000 1.225 147 H CB -0.322 29.398 29.762 -0.069 0.000 1.360 147 H HN 0.646 nan 8.280 nan 0.000 0.519 148 N N -0.001 118.255 118.700 -0.739 0.000 2.461 148 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 148 N C 0.947 176.325 175.510 -0.221 0.000 1.134 148 N CA 0.800 53.510 53.050 -0.567 0.000 0.878 148 N CB 0.765 38.962 38.487 -0.484 0.000 0.972 148 N HN 0.372 nan 8.380 nan 0.000 0.456 149 V N -0.435 119.395 119.914 -0.140 0.000 3.212 149 V HA 0.017 4.137 4.120 -0.000 0.000 0.244 149 V C 2.133 178.155 176.094 -0.121 0.000 1.151 149 V CA 0.427 62.679 62.300 -0.081 0.000 1.119 149 V CB 0.478 32.303 31.823 0.003 0.000 0.838 149 V HN -0.060 nan 8.190 nan 0.000 0.470 150 V N 0.242 120.072 119.914 -0.139 0.000 2.323 150 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 150 V C 2.301 178.318 176.094 -0.128 0.000 1.041 150 V CA 1.782 63.965 62.300 -0.194 0.000 1.025 150 V CB -0.464 31.193 31.823 -0.276 0.000 0.656 150 V HN 0.401 nan 8.190 nan 0.000 0.451 151 L N 0.228 121.401 121.223 -0.082 0.000 2.046 151 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 151 L C 2.839 179.712 176.870 0.006 0.000 1.077 151 L CA 1.454 56.294 54.840 0.001 0.000 0.747 151 L CB -0.978 41.111 42.059 0.050 0.000 0.896 151 L HN 0.367 nan 8.230 nan 0.000 0.432 152 A N 0.129 122.931 122.820 -0.029 0.000 1.906 152 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 152 A C 0.895 178.473 177.584 -0.010 0.000 1.282 152 A CA 2.515 54.540 52.037 -0.021 0.000 0.675 152 A CB -0.719 18.257 19.000 -0.040 0.000 0.838 152 A HN 0.597 nan 8.150 nan 0.000 0.469 153 N N 0.000 118.685 118.700 -0.025 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 153 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667