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 1d09_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N -3.088 111.403 114.554 -0.105 0.000 2.671 2 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 2 T C -1.427 173.085 174.700 -0.313 0.000 1.630 2 T CA -1.033 60.967 62.100 -0.168 0.000 1.001 2 T CB 0.866 69.724 68.868 -0.017 0.000 1.970 2 T HN 0.898 nan 8.240 nan 0.000 0.437 3 H N 0.483 119.565 119.070 0.020 0.000 2.538 3 H HA 0.590 5.146 4.556 -0.000 0.000 0.353 3 H C -0.669 174.673 175.328 0.023 0.000 1.109 3 H CA -0.634 55.426 56.048 0.020 0.000 1.192 3 H CB 2.013 31.783 29.762 0.012 0.000 1.555 3 H HN 0.748 nan 8.280 nan 0.000 0.518 4 D N 0.680 121.159 120.400 0.132 0.000 2.335 4 D HA -0.115 4.525 4.640 -0.000 0.000 0.236 4 D C 1.293 177.643 176.300 0.083 0.000 1.297 4 D CA 0.284 54.337 54.000 0.088 0.000 0.906 4 D CB 0.831 41.674 40.800 0.072 0.000 1.164 4 D HN 0.635 nan 8.370 nan 0.000 0.469 5 N N 0.044 118.783 118.700 0.064 0.000 2.081 5 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 5 N C 0.045 175.581 175.510 0.044 0.000 1.053 5 N CA 0.500 53.581 53.050 0.052 0.000 0.846 5 N CB 0.059 38.576 38.487 0.049 0.000 1.032 5 N HN 0.201 nan 8.380 nan 0.000 0.431 6 K N 1.477 121.904 120.400 0.044 0.000 2.234 6 K HA 0.019 4.339 4.320 -0.000 0.000 0.251 6 K C 1.621 178.240 176.600 0.032 0.000 1.011 6 K CA -0.064 56.244 56.287 0.036 0.000 0.889 6 K CB 0.135 32.657 32.500 0.037 0.000 1.011 6 K HN 0.200 nan 8.250 nan 0.000 0.505 7 L N 0.542 121.779 121.223 0.024 0.000 1.886 7 L HA -0.193 4.147 4.340 -0.000 0.000 0.226 7 L C 0.703 177.587 176.870 0.023 0.000 1.091 7 L CA 1.215 56.066 54.840 0.019 0.000 0.799 7 L CB -0.542 41.524 42.059 0.012 0.000 0.889 7 L HN 0.490 nan 8.230 nan 0.000 0.429 8 Q N 0.946 120.759 119.800 0.022 0.000 2.364 8 Q HA 0.115 4.455 4.340 -0.000 0.000 0.263 8 Q C -1.016 175.004 176.000 0.033 0.000 1.276 8 Q CA 0.242 56.060 55.803 0.024 0.000 0.923 8 Q CB -0.066 28.685 28.738 0.021 0.000 1.477 8 Q HN 0.115 nan 8.270 nan 0.000 0.484 9 V N 2.491 122.429 119.914 0.039 0.000 2.715 9 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 9 V C -0.211 175.914 176.094 0.052 0.000 1.054 9 V CA -1.017 61.313 62.300 0.050 0.000 0.928 9 V CB 2.261 34.122 31.823 0.064 0.000 1.007 9 V HN 0.523 nan 8.190 nan 0.000 0.437 10 E N 1.813 122.045 120.200 0.052 0.000 2.207 10 E HA 0.802 5.152 4.350 -0.000 0.000 0.270 10 E C -0.270 176.367 176.600 0.062 0.000 0.927 10 E CA -0.360 56.071 56.400 0.052 0.000 0.799 10 E CB 1.898 31.624 29.700 0.043 0.000 1.172 10 E HN 0.925 nan 8.360 nan 0.000 0.404 11 A N 2.443 125.304 122.820 0.069 0.000 2.288 11 A HA 0.914 5.234 4.320 -0.000 0.000 0.328 11 A C -0.752 176.894 177.584 0.105 0.000 1.123 11 A CA -0.626 51.466 52.037 0.091 0.000 0.861 11 A CB 0.699 19.756 19.000 0.094 0.000 1.272 11 A HN 0.614 nan 8.150 nan 0.000 0.490 12 I N -2.356 118.307 120.570 0.155 0.000 2.842 12 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 12 I C -0.222 175.966 176.117 0.117 0.000 1.538 12 I CA -0.633 60.745 61.300 0.129 0.000 0.994 12 I CB 0.967 38.987 38.000 0.032 0.000 1.372 12 I HN 0.828 nan 8.210 nan 0.000 0.478 13 K N 3.264 123.585 120.400 -0.133 0.000 2.143 13 K HA 0.285 4.605 4.320 -0.000 0.000 0.209 13 K C 0.466 176.832 176.600 -0.389 0.000 1.042 13 K CA 0.343 56.145 56.287 -0.809 0.000 1.000 13 K CB 0.270 32.377 32.500 -0.655 0.000 1.134 13 K HN 0.806 nan 8.250 nan 0.000 0.456 14 R N -0.400 119.959 120.500 -0.235 0.000 2.428 14 R HA 0.619 4.959 4.340 -0.000 0.000 0.294 14 R C -0.468 175.758 176.300 -0.124 0.000 1.000 14 R CA -0.489 55.571 56.100 -0.067 0.000 0.960 14 R CB 1.683 32.002 30.300 0.032 0.000 1.076 14 R HN 0.541 nan 8.270 nan 0.000 0.475 15 G N 0.600 109.356 108.800 -0.073 0.000 2.336 15 G HA2 0.164 4.124 3.960 -0.000 0.000 0.300 15 G HA3 0.164 4.124 3.960 -0.000 0.000 0.300 15 G C -1.304 173.615 174.900 0.032 0.000 1.375 15 G CA -0.888 44.028 45.100 -0.306 0.000 0.885 15 G HN 0.536 nan 8.290 nan 0.000 0.599 16 T N -0.572 113.966 114.554 -0.028 0.000 2.918 16 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 16 T C -0.445 174.293 174.700 0.065 0.000 1.001 16 T CA -0.241 61.940 62.100 0.135 0.000 1.041 16 T CB 1.549 70.498 68.868 0.136 0.000 1.028 16 T HN 0.939 nan 8.240 nan 0.000 0.511 17 V N 3.353 123.310 119.914 0.071 0.000 2.577 17 V HA 0.387 4.507 4.120 -0.000 0.000 0.294 17 V C -0.720 175.397 176.094 0.039 0.000 1.052 17 V CA -0.721 61.606 62.300 0.045 0.000 0.891 17 V CB 1.325 33.170 31.823 0.037 0.000 1.017 17 V HN 0.721 nan 8.190 nan 0.000 0.436 18 I N 4.080 124.677 120.570 0.046 0.000 2.336 18 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 18 I C -0.358 175.774 176.117 0.025 0.000 0.991 18 I CA -0.022 61.306 61.300 0.047 0.000 1.227 18 I CB 1.456 39.512 38.000 0.093 0.000 1.366 18 I HN 0.490 nan 8.210 nan 0.000 0.466 19 D N 3.989 124.377 120.400 -0.020 0.000 2.547 19 D HA 0.372 5.012 4.640 -0.000 0.000 0.231 19 D C 0.011 176.307 176.300 -0.007 0.000 1.099 19 D CA -0.310 53.666 54.000 -0.040 0.000 0.901 19 D CB 1.379 42.092 40.800 -0.145 0.000 1.478 19 D HN 0.816 nan 8.370 nan 0.000 0.471 20 H N -0.222 118.874 119.070 0.043 0.000 3.628 20 H HA -0.139 4.416 4.556 -0.000 0.000 0.173 20 H C 0.235 175.587 175.328 0.041 0.000 0.941 20 H CA 0.083 56.155 56.048 0.040 0.000 1.224 20 H CB -1.216 28.569 29.762 0.039 0.000 0.992 20 H HN 0.358 nan 8.280 nan 0.000 0.383 21 I N 3.463 124.125 120.570 0.154 0.000 2.828 21 I HA -0.054 4.116 4.170 -0.000 0.000 0.292 21 I C -1.834 174.331 176.117 0.079 0.000 1.206 21 I CA -0.843 60.518 61.300 0.100 0.000 1.420 21 I CB 0.120 38.163 38.000 0.071 0.000 1.368 21 I HN -0.090 nan 8.210 nan 0.000 0.556 22 P HA 0.028 nan 4.420 nan 0.000 0.271 22 P C -0.450 176.869 177.300 0.031 0.000 1.233 22 P CA -0.237 62.887 63.100 0.041 0.000 0.789 22 P CB 0.552 32.274 31.700 0.036 0.000 0.951 23 A N 2.315 125.147 122.820 0.020 0.000 2.555 23 A HA -0.020 4.300 4.320 -0.000 0.000 0.233 23 A C 0.872 178.462 177.584 0.010 0.000 1.060 23 A CA 0.385 52.431 52.037 0.014 0.000 0.759 23 A CB -0.578 18.425 19.000 0.006 0.000 0.995 23 A HN 0.681 nan 8.150 nan 0.000 0.506 24 Q N -0.833 118.972 119.800 0.009 0.000 2.284 24 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 24 Q C 0.902 176.910 176.000 0.013 0.000 0.682 24 Q CA 1.714 57.521 55.803 0.005 0.000 1.401 24 Q CB -1.500 27.232 28.738 -0.010 0.000 1.643 24 Q HN 0.811 nan 8.270 nan 0.000 0.717 25 I N -1.587 118.989 120.570 0.011 0.000 3.265 25 I HA 0.028 4.198 4.170 -0.000 0.000 0.282 25 I C 2.390 178.495 176.117 -0.020 0.000 1.207 25 I CA 1.372 62.664 61.300 -0.014 0.000 1.449 25 I CB -1.289 36.706 38.000 -0.007 0.000 1.121 25 I HN 0.196 nan 8.210 nan 0.000 0.442 26 G N 1.159 109.972 108.800 0.021 0.000 2.476 26 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 26 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 26 G C 1.701 176.619 174.900 0.031 0.000 1.164 26 G CA 0.644 45.758 45.100 0.024 0.000 0.768 26 G HN 0.312 nan 8.290 nan 0.000 0.560 27 F N 1.241 121.150 119.950 -0.069 0.000 2.216 27 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 27 F C 2.561 178.295 175.800 -0.109 0.000 1.085 27 F CA 1.550 59.507 58.000 -0.072 0.000 1.326 27 F CB 0.094 39.059 39.000 -0.057 0.000 1.027 27 F HN -0.022 nan 8.300 nan 0.000 0.497 28 K N 0.510 120.896 120.400 -0.023 0.000 2.025 28 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 28 K C 2.041 178.419 176.600 -0.370 0.000 1.049 28 K CA 1.396 57.573 56.287 -0.184 0.000 0.933 28 K CB -0.783 31.617 32.500 -0.166 0.000 0.714 28 K HN 0.293 nan 8.250 nan 0.000 0.438 29 L N 0.081 121.062 121.223 -0.403 0.000 2.079 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 29 L C 2.091 178.714 176.870 -0.412 0.000 1.081 29 L CA 0.574 55.040 54.840 -0.624 0.000 0.752 29 L CB -0.415 41.317 42.059 -0.545 0.000 0.896 29 L HN 0.124 nan 8.230 nan 0.000 0.433 30 L N -1.104 119.936 121.223 -0.305 0.000 2.261 30 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 30 L C 2.357 179.041 176.870 -0.310 0.000 1.114 30 L CA 1.558 56.235 54.840 -0.271 0.000 0.777 30 L CB -0.311 41.530 42.059 -0.364 0.000 0.910 30 L HN 0.150 nan 8.230 nan 0.000 0.440 31 S N -0.568 114.905 115.700 -0.378 0.000 2.324 31 S HA 0.077 4.547 4.470 -0.000 0.000 0.210 31 S C 1.222 175.729 174.600 -0.156 0.000 1.027 31 S CA 0.660 58.689 58.200 -0.286 0.000 0.945 31 S CB -0.359 62.673 63.200 -0.280 0.000 0.908 31 S HN 0.510 nan 8.310 nan 0.000 0.496 32 L N -0.822 120.282 121.223 -0.198 0.000 2.912 32 L HA 0.373 4.712 4.340 -0.000 0.000 0.246 32 L C -0.233 176.740 176.870 0.172 0.000 1.371 32 L CA 0.426 55.215 54.840 -0.085 0.000 1.196 32 L CB -0.438 41.521 42.059 -0.167 0.000 1.596 32 L HN 0.135 nan 8.230 nan 0.000 0.429 33 F N 0.048 119.971 119.950 -0.045 0.000 3.064 33 F HA 0.212 4.739 4.527 -0.000 0.000 0.384 33 F C 0.868 176.655 175.800 -0.023 0.000 1.083 33 F CA -1.046 56.950 58.000 -0.007 0.000 1.037 33 F CB 0.190 39.188 39.000 -0.003 0.000 1.322 33 F HN 0.209 nan 8.300 nan 0.000 0.535 34 K N 1.198 121.683 120.400 0.142 0.000 3.156 34 K HA -0.221 4.099 4.320 -0.000 0.000 0.266 34 K C 0.968 177.592 176.600 0.040 0.000 0.966 34 K CA 0.342 56.659 56.287 0.051 0.000 0.719 34 K CB -1.657 30.867 32.500 0.039 0.000 1.333 34 K HN 0.328 nan 8.250 nan 0.000 0.468 35 L N -0.885 120.369 121.223 0.052 0.000 2.068 35 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 35 L C 2.618 179.484 176.870 -0.006 0.000 1.076 35 L CA 1.743 56.604 54.840 0.035 0.000 0.753 35 L CB -0.425 41.671 42.059 0.062 0.000 0.910 35 L HN 0.404 nan 8.230 nan 0.000 0.439 36 T N -0.594 113.941 114.554 -0.032 0.000 2.869 36 T HA -0.229 4.121 4.350 -0.000 0.000 0.270 36 T C 1.610 176.295 174.700 -0.025 0.000 1.082 36 T CA 1.640 63.716 62.100 -0.040 0.000 1.123 36 T CB -0.074 68.749 68.868 -0.074 0.000 0.856 36 T HN 0.251 nan 8.240 nan 0.000 0.499 37 E N 0.723 120.912 120.200 -0.019 0.000 2.058 37 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 37 E C 1.004 177.595 176.600 -0.015 0.000 0.997 37 E CA 1.064 57.456 56.400 -0.014 0.000 0.801 37 E CB -0.396 29.299 29.700 -0.009 0.000 0.746 37 E HN 0.426 nan 8.360 nan 0.000 0.450 38 T N 2.976 117.520 114.554 -0.018 0.000 2.761 38 T HA -0.008 4.342 4.350 -0.000 0.000 0.287 38 T C -0.153 174.532 174.700 -0.025 0.000 0.931 38 T CA 0.100 62.185 62.100 -0.024 0.000 1.164 38 T CB 0.202 69.050 68.868 -0.034 0.000 0.876 38 T HN 0.174 nan 8.240 nan 0.000 0.534 39 D N 3.768 124.155 120.400 -0.022 0.000 2.848 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.232 39 D C -0.089 176.196 176.300 -0.025 0.000 1.107 39 D CA -0.270 53.719 54.000 -0.019 0.000 1.020 39 D CB 0.189 40.981 40.800 -0.013 0.000 1.148 39 D HN 0.338 nan 8.370 nan 0.000 0.453 40 Q N 1.197 120.978 119.800 -0.032 0.000 2.357 40 Q HA 0.154 4.494 4.340 -0.000 0.000 0.266 40 Q C 0.206 176.186 176.000 -0.033 0.000 1.021 40 Q CA -0.646 55.131 55.803 -0.043 0.000 0.784 40 Q CB 2.032 30.728 28.738 -0.069 0.000 1.243 40 Q HN 0.386 nan 8.270 nan 0.000 0.465 41 R N 3.698 124.185 120.500 -0.022 0.000 4.712 41 R HA -0.142 4.198 4.340 -0.000 0.000 0.137 41 R C -0.385 175.909 176.300 -0.010 0.000 0.264 41 R CA 0.298 56.392 56.100 -0.010 0.000 0.887 41 R CB -0.967 29.331 30.300 -0.003 0.000 1.016 41 R HN 0.527 nan 8.270 nan 0.000 0.307 42 I N 2.017 122.582 120.570 -0.007 0.000 2.575 42 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 42 I C 0.770 176.893 176.117 0.010 0.000 1.085 42 I CA 0.404 61.702 61.300 -0.002 0.000 1.403 42 I CB 1.493 39.491 38.000 -0.003 0.000 1.409 42 I HN 0.311 nan 8.210 nan 0.000 0.557 43 T N 6.396 120.959 114.554 0.016 0.000 2.893 43 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 43 T C -0.662 174.056 174.700 0.030 0.000 1.027 43 T CA -0.351 61.764 62.100 0.025 0.000 0.988 43 T CB 1.427 70.311 68.868 0.026 0.000 1.043 43 T HN 0.234 nan 8.240 nan 0.000 0.461 44 I N 1.423 122.015 120.570 0.037 0.000 2.686 44 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 44 I C 0.201 176.345 176.117 0.046 0.000 1.114 44 I CA -0.571 60.756 61.300 0.045 0.000 1.038 44 I CB 2.533 40.567 38.000 0.057 0.000 1.238 44 I HN 0.757 nan 8.210 nan 0.000 0.420 45 G N 6.142 114.971 108.800 0.047 0.000 3.003 45 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 45 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 45 G C -0.823 174.104 174.900 0.044 0.000 1.553 45 G CA -0.368 44.757 45.100 0.043 0.000 1.078 45 G HN 0.388 nan 8.290 nan 0.000 0.550 46 L N 1.561 122.809 121.223 0.041 0.000 2.418 46 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 46 L C 0.581 177.465 176.870 0.024 0.000 1.143 46 L CA -0.942 53.919 54.840 0.036 0.000 0.809 46 L CB 0.748 42.826 42.059 0.031 0.000 1.124 46 L HN 0.502 nan 8.230 nan 0.000 0.456 47 N N 0.588 119.300 118.700 0.021 0.000 2.693 47 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 47 N C -0.258 175.262 175.510 0.017 0.000 1.119 47 N CA 0.730 53.788 53.050 0.014 0.000 0.717 47 N CB -1.399 37.091 38.487 0.004 0.000 1.071 47 N HN 0.460 nan 8.380 nan 0.000 0.555 48 L N 0.466 121.704 121.223 0.026 0.000 2.473 48 L HA 0.180 4.520 4.340 -0.000 0.000 0.265 48 L C -1.001 175.883 176.870 0.025 0.000 1.243 48 L CA -0.942 53.915 54.840 0.028 0.000 0.822 48 L CB -0.275 41.808 42.059 0.039 0.000 1.101 48 L HN -0.020 nan 8.230 nan 0.000 0.507 49 P HA 0.032 nan 4.420 nan 0.000 0.307 49 P C -0.506 176.805 177.300 0.019 0.000 1.306 49 P CA -0.315 62.795 63.100 0.016 0.000 0.742 49 P CB 0.948 32.657 31.700 0.014 0.000 1.349 50 S N -1.877 113.827 115.700 0.007 0.000 2.730 50 S HA 0.425 4.895 4.470 -0.000 0.000 0.150 50 S C 0.709 175.300 174.600 -0.017 0.000 1.139 50 S CA 0.268 58.465 58.200 -0.006 0.000 1.155 50 S CB -1.452 61.731 63.200 -0.027 0.000 1.682 50 S HN 0.892 nan 8.310 nan 0.000 0.452 51 G N 3.491 112.290 108.800 -0.002 0.000 2.686 51 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.359 51 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.359 51 G C 0.736 175.630 174.900 -0.010 0.000 1.222 51 G CA 1.643 46.742 45.100 -0.003 0.000 0.956 51 G HN 0.969 nan 8.290 nan 0.000 0.565 52 E N 0.009 120.200 120.200 -0.014 0.000 2.427 52 E HA 0.206 4.556 4.350 -0.000 0.000 0.196 52 E C 2.302 178.888 176.600 -0.024 0.000 1.028 52 E CA 1.694 58.085 56.400 -0.015 0.000 0.864 52 E CB -0.146 29.547 29.700 -0.012 0.000 0.813 52 E HN 0.481 nan 8.360 nan 0.000 0.514 53 M N 0.232 119.809 119.600 -0.038 0.000 2.492 53 M HA 0.311 4.791 4.480 -0.000 0.000 0.262 53 M C 1.334 177.611 176.300 -0.038 0.000 1.090 53 M CA 1.019 56.287 55.300 -0.053 0.000 1.110 53 M CB 0.264 32.802 32.600 -0.103 0.000 1.407 53 M HN 0.371 nan 8.290 nan 0.000 0.470 54 G N -0.146 108.639 108.800 -0.025 0.000 2.731 54 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 54 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 54 G C -0.357 174.538 174.900 -0.008 0.000 1.349 54 G CA -0.640 44.451 45.100 -0.014 0.000 1.225 54 G HN 0.278 nan 8.290 nan 0.000 0.526 55 R N 0.963 121.461 120.500 -0.004 0.000 2.750 55 R HA 0.632 4.972 4.340 -0.000 0.000 0.281 55 R C -0.305 176.002 176.300 0.012 0.000 0.972 55 R CA -0.446 55.657 56.100 0.005 0.000 0.912 55 R CB 1.936 32.239 30.300 0.005 0.000 1.187 55 R HN 0.827 nan 8.270 nan 0.000 0.464 56 K N 0.601 121.018 120.400 0.027 0.000 2.444 56 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 56 K C -1.289 175.343 176.600 0.053 0.000 0.993 56 K CA -0.981 55.334 56.287 0.048 0.000 0.847 56 K CB 1.926 34.474 32.500 0.079 0.000 1.340 56 K HN 0.173 nan 8.250 nan 0.000 0.446 57 D N 0.788 121.226 120.400 0.063 0.000 2.419 57 D HA 0.566 5.205 4.640 -0.000 0.000 0.234 57 D C -1.153 175.188 176.300 0.070 0.000 1.014 57 D CA -0.490 53.545 54.000 0.059 0.000 0.919 57 D CB 1.889 42.720 40.800 0.052 0.000 1.366 57 D HN 0.608 nan 8.370 nan 0.000 0.490 58 L N 0.383 121.642 121.223 0.061 0.000 2.612 58 L HA 0.572 4.912 4.340 -0.000 0.000 0.256 58 L C -1.906 174.994 176.870 0.050 0.000 0.949 58 L CA -0.576 54.299 54.840 0.058 0.000 0.867 58 L CB 1.672 43.767 42.059 0.059 0.000 1.417 58 L HN 0.388 nan 8.230 nan 0.000 0.414 59 I N 2.733 123.332 120.570 0.048 0.000 2.689 59 I HA 0.503 4.673 4.170 -0.000 0.000 0.299 59 I C -0.888 175.252 176.117 0.039 0.000 1.059 59 I CA -0.740 60.586 61.300 0.043 0.000 1.055 59 I CB 2.338 40.367 38.000 0.048 0.000 1.243 59 I HN 0.529 nan 8.210 nan 0.000 0.425 60 K N 6.632 127.050 120.400 0.029 0.000 2.578 60 K HA 0.548 4.868 4.320 -0.000 0.000 0.250 60 K C -1.273 175.328 176.600 0.002 0.000 0.955 60 K CA -0.597 55.702 56.287 0.019 0.000 0.825 60 K CB 2.334 34.848 32.500 0.023 0.000 1.151 60 K HN 0.476 nan 8.250 nan 0.000 0.432 61 I N 0.845 121.405 120.570 -0.018 0.000 2.420 61 I HA 0.268 4.438 4.170 -0.000 0.000 0.282 61 I C 0.077 176.127 176.117 -0.112 0.000 1.019 61 I CA -0.853 60.416 61.300 -0.051 0.000 1.130 61 I CB 0.979 38.952 38.000 -0.045 0.000 1.262 61 I HN 0.659 nan 8.210 nan 0.000 0.454 62 E N 4.769 124.907 120.200 -0.103 0.000 2.398 62 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 62 E C -0.069 176.394 176.600 -0.228 0.000 1.046 62 E CA -0.182 56.129 56.400 -0.147 0.000 0.908 62 E CB 0.448 30.095 29.700 -0.089 0.000 0.963 62 E HN 0.687 nan 8.360 nan 0.000 0.431 63 N N -0.366 118.127 118.700 -0.346 0.000 2.900 63 N HA -0.180 4.560 4.740 -0.000 0.000 0.240 63 N C -1.255 173.902 175.510 -0.588 0.000 0.953 63 N CA 1.768 54.565 53.050 -0.421 0.000 0.950 63 N CB -1.064 37.296 38.487 -0.212 0.000 1.102 63 N HN 0.746 nan 8.380 nan 0.000 0.593 64 T N -0.973 113.208 114.554 -0.622 0.000 2.807 64 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 64 T C -0.572 173.781 174.700 -0.578 0.000 0.993 64 T CA -0.527 61.288 62.100 -0.476 0.000 0.970 64 T CB 1.343 70.084 68.868 -0.212 0.000 0.950 64 T HN 0.048 nan 8.240 nan 0.000 0.441 65 F N 1.411 121.343 119.950 -0.031 0.000 2.529 65 F HA 0.497 5.024 4.527 0.000 0.000 0.320 65 F C 0.276 176.048 175.800 -0.047 0.000 1.118 65 F CA -1.727 56.252 58.000 -0.034 0.000 0.915 65 F CB 1.152 40.131 39.000 -0.034 0.000 1.161 65 F HN 0.384 nan 8.300 nan 0.000 0.445 66 L N 2.088 123.387 121.223 0.127 0.000 2.506 66 L HA 0.081 4.421 4.340 -0.000 0.000 0.281 66 L C 0.928 177.791 176.870 -0.012 0.000 1.228 66 L CA 0.070 54.913 54.840 0.005 0.000 0.850 66 L CB 0.262 42.304 42.059 -0.028 0.000 1.110 66 L HN 0.670 nan 8.230 nan 0.000 0.496 67 S N 1.061 116.715 115.700 -0.077 0.000 2.572 67 S HA -0.074 4.396 4.470 -0.000 0.000 0.262 67 S C 0.865 175.434 174.600 -0.052 0.000 1.375 67 S CA -0.276 57.884 58.200 -0.067 0.000 0.996 67 S CB 0.268 63.406 63.200 -0.104 0.000 0.892 67 S HN 0.571 nan 8.310 nan 0.000 0.562 68 E N 0.472 120.649 120.200 -0.038 0.000 2.438 68 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 68 E C 0.052 176.632 176.600 -0.034 0.000 1.110 68 E CA 0.276 56.658 56.400 -0.031 0.000 0.893 68 E CB 0.059 29.746 29.700 -0.022 0.000 0.990 68 E HN 0.441 nan 8.360 nan 0.000 0.490 69 D N -1.156 119.214 120.400 -0.050 0.000 2.042 69 D HA -0.050 4.590 4.640 -0.000 0.000 0.351 69 D C 1.364 177.622 176.300 -0.070 0.000 1.053 69 D CA -0.091 53.882 54.000 -0.045 0.000 0.903 69 D CB -0.069 40.712 40.800 -0.033 0.000 1.749 69 D HN 0.025 nan 8.370 nan 0.000 0.537 70 Q N 1.253 120.967 119.800 -0.144 0.000 2.217 70 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 70 Q C 2.220 178.140 176.000 -0.134 0.000 0.988 70 Q CA 1.251 56.886 55.803 -0.281 0.000 0.878 70 Q CB 0.193 28.576 28.738 -0.593 0.000 0.909 70 Q HN 0.136 nan 8.270 nan 0.000 0.424 71 V N 1.111 120.991 119.914 -0.058 0.000 2.358 71 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 71 V C 1.557 177.671 176.094 0.034 0.000 1.047 71 V CA 1.869 64.181 62.300 0.019 0.000 1.035 71 V CB -0.438 31.391 31.823 0.010 0.000 0.658 71 V HN 0.302 nan 8.190 nan 0.000 0.452 72 D N -0.359 120.043 120.400 0.004 0.000 2.144 72 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 72 D C 2.148 178.441 176.300 -0.011 0.000 0.984 72 D CA 1.272 55.272 54.000 -0.001 0.000 0.834 72 D CB -0.215 40.580 40.800 -0.009 0.000 0.955 72 D HN 0.497 nan 8.370 nan 0.000 0.465 73 Q N -0.079 119.722 119.800 0.001 0.000 2.311 73 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 73 Q C 1.860 177.858 176.000 -0.003 0.000 0.954 73 Q CA 0.282 56.073 55.803 -0.019 0.000 0.885 73 Q CB 0.083 28.869 28.738 0.080 0.000 0.963 73 Q HN 0.160 nan 8.270 nan 0.000 0.471 74 L N 0.069 121.416 121.223 0.207 0.000 2.492 74 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 74 L C 1.873 178.824 176.870 0.134 0.000 1.132 74 L CA 1.284 56.335 54.840 0.352 0.000 0.850 74 L CB -0.347 41.963 42.059 0.419 0.000 0.966 74 L HN 0.147 nan 8.230 nan 0.000 0.454 75 A N -0.360 122.484 122.820 0.039 0.000 1.898 75 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 75 A C 2.126 179.707 177.584 -0.005 0.000 1.181 75 A CA 1.882 53.931 52.037 0.020 0.000 0.620 75 A CB -0.665 18.336 19.000 0.002 0.000 0.819 75 A HN 0.439 nan 8.150 nan 0.000 0.442 76 L N -1.772 119.390 121.223 -0.103 0.000 2.005 76 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 76 L C 2.511 179.382 176.870 0.002 0.000 1.072 76 L CA 1.413 56.204 54.840 -0.081 0.000 0.744 76 L CB -0.783 41.148 42.059 -0.214 0.000 0.895 76 L HN 0.470 nan 8.230 nan 0.000 0.433 77 Y N -0.216 120.125 120.300 0.068 0.000 2.274 77 Y HA 0.072 4.622 4.550 -0.000 0.000 0.290 77 Y C 1.280 177.191 175.900 0.017 0.000 1.145 77 Y CA 0.251 58.360 58.100 0.016 0.000 1.203 77 Y CB -0.527 37.909 38.460 -0.041 0.000 0.984 77 Y HN 0.149 nan 8.280 nan 0.000 0.533 78 A N -0.312 122.615 122.820 0.179 0.000 3.277 78 A HA 0.335 4.655 4.320 -0.000 0.000 0.281 78 A C -1.893 175.756 177.584 0.110 0.000 1.179 78 A CA -0.901 51.214 52.037 0.129 0.000 0.879 78 A CB 0.174 19.251 19.000 0.128 0.000 1.374 78 A HN -0.026 nan 8.150 nan 0.000 0.590 79 P HA -0.264 nan 4.420 nan 0.000 0.216 79 P C 0.910 178.259 177.300 0.081 0.000 1.154 79 P CA 1.561 64.706 63.100 0.076 0.000 0.865 79 P CB 0.103 31.844 31.700 0.069 0.000 0.789 80 Q N 0.003 119.856 119.800 0.089 0.000 2.259 80 Q HA 0.319 4.659 4.340 -0.000 0.000 0.228 80 Q C 0.278 176.377 176.000 0.165 0.000 0.909 80 Q CA -0.271 55.597 55.803 0.109 0.000 0.948 80 Q CB -0.756 28.030 28.738 0.079 0.000 1.041 80 Q HN 0.091 nan 8.270 nan 0.000 0.445 81 A N 1.145 124.045 122.820 0.135 0.000 2.264 81 A HA 0.641 4.961 4.320 -0.000 0.000 0.304 81 A C 0.037 177.668 177.584 0.078 0.000 1.100 81 A CA -0.041 52.074 52.037 0.130 0.000 0.839 81 A CB 0.784 19.855 19.000 0.118 0.000 1.121 81 A HN 0.474 nan 8.150 nan 0.000 0.496 82 T N -1.242 113.308 114.554 -0.006 0.000 2.841 82 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 82 T C -0.579 174.102 174.700 -0.031 0.000 0.991 82 T CA -0.309 61.756 62.100 -0.059 0.000 0.966 82 T CB 0.578 69.317 68.868 -0.215 0.000 0.962 82 T HN 1.591 nan 8.240 nan 0.000 0.438 83 V N 1.340 121.255 119.914 0.000 0.000 2.311 83 V HA 0.606 4.726 4.120 -0.000 0.000 0.275 83 V C -0.786 175.315 176.094 0.011 0.000 1.022 83 V CA -1.055 61.257 62.300 0.020 0.000 0.830 83 V CB 0.344 32.191 31.823 0.041 0.000 1.012 83 V HN 0.824 nan 8.190 nan 0.000 0.452 84 N N 5.282 123.991 118.700 0.014 0.000 2.439 84 N HA 0.390 5.130 4.740 -0.000 0.000 0.249 84 N C -0.293 175.249 175.510 0.053 0.000 1.003 84 N CA -0.425 52.635 53.050 0.017 0.000 0.942 84 N CB 1.359 39.850 38.487 0.007 0.000 1.115 84 N HN 0.581 nan 8.380 nan 0.000 0.505 85 R N 2.421 122.941 120.500 0.034 0.000 2.242 85 R HA 0.336 4.676 4.340 -0.000 0.000 0.334 85 R C 0.101 176.440 176.300 0.064 0.000 1.071 85 R CA -0.183 55.950 56.100 0.054 0.000 0.922 85 R CB 0.292 30.517 30.300 -0.126 0.000 1.023 85 R HN 0.551 nan 8.270 nan 0.000 0.458 86 I N 2.821 123.488 120.570 0.161 0.000 2.306 86 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 86 I C 0.139 176.319 176.117 0.105 0.000 1.036 86 I CA -0.282 61.077 61.300 0.097 0.000 1.221 86 I CB 1.020 39.062 38.000 0.070 0.000 1.385 86 I HN 0.253 nan 8.210 nan 0.000 0.472 87 D N 7.726 128.146 120.400 0.033 0.000 2.303 87 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 87 D C 0.174 176.425 176.300 -0.081 0.000 1.068 87 D CA -0.092 53.910 54.000 0.004 0.000 0.830 87 D CB 1.004 41.795 40.800 -0.015 0.000 1.109 87 D HN 0.594 nan 8.370 nan 0.000 0.496 88 N N 4.802 123.367 118.700 -0.226 0.000 2.648 88 N HA -0.288 4.452 4.740 -0.000 0.000 0.265 88 N C -0.607 174.743 175.510 -0.267 0.000 1.100 88 N CA 0.264 53.062 53.050 -0.420 0.000 0.715 88 N CB -0.911 37.503 38.487 -0.121 0.000 0.881 88 N HN 0.562 nan 8.380 nan 0.000 0.548 89 Y N -2.497 117.812 120.300 0.015 0.000 3.305 89 Y HA -0.271 4.279 4.550 -0.000 0.000 0.214 89 Y C 0.415 176.309 175.900 -0.010 0.000 1.185 89 Y CA 1.168 59.267 58.100 -0.002 0.000 1.326 89 Y CB -1.470 36.980 38.460 -0.018 0.000 1.367 89 Y HN 0.382 nan 8.280 nan 0.000 0.588 90 E N -0.837 119.404 120.200 0.068 0.000 2.375 90 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 90 E C -1.086 175.527 176.600 0.021 0.000 0.972 90 E CA -1.005 55.423 56.400 0.046 0.000 0.782 90 E CB 2.386 32.113 29.700 0.044 0.000 1.229 90 E HN -0.093 nan 8.360 nan 0.000 0.439 91 V N 3.016 122.940 119.914 0.016 0.000 2.326 91 V HA 0.059 4.179 4.120 -0.000 0.000 0.249 91 V C 1.149 177.236 176.094 -0.011 0.000 1.114 91 V CA -0.206 62.097 62.300 0.005 0.000 1.028 91 V CB -0.013 31.812 31.823 0.004 0.000 1.170 91 V HN 0.462 nan 8.190 nan 0.000 0.494 92 V N 1.923 121.821 119.914 -0.027 0.000 3.219 92 V HA 0.780 4.900 4.120 -0.000 0.000 0.377 92 V C 0.718 176.775 176.094 -0.062 0.000 1.275 92 V CA 0.298 62.572 62.300 -0.045 0.000 1.366 92 V CB -0.667 31.121 31.823 -0.059 0.000 1.282 92 V HN 0.968 nan 8.190 nan 0.000 0.487 93 G N 0.122 108.894 108.800 -0.048 0.000 2.158 93 G HA2 0.306 4.266 3.960 -0.000 0.000 0.238 93 G HA3 0.306 4.266 3.960 -0.000 0.000 0.238 93 G C -1.493 173.385 174.900 -0.036 0.000 1.723 93 G CA -0.892 44.177 45.100 -0.052 0.000 0.911 93 G HN 0.250 nan 8.290 nan 0.000 0.741 94 K N 0.635 121.019 120.400 -0.026 0.000 2.371 94 K HA 0.861 5.181 4.320 -0.000 0.000 0.251 94 K C -0.588 176.003 176.600 -0.015 0.000 0.934 94 K CA -0.561 55.715 56.287 -0.017 0.000 0.798 94 K CB 2.161 34.653 32.500 -0.013 0.000 1.204 94 K HN 0.640 nan 8.250 nan 0.000 0.427 95 S N 1.546 117.240 115.700 -0.009 0.000 2.627 95 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 95 S C -1.235 173.369 174.600 0.006 0.000 1.127 95 S CA -0.871 57.327 58.200 -0.003 0.000 0.863 95 S CB 2.153 65.350 63.200 -0.005 0.000 1.121 95 S HN 0.497 nan 8.310 nan 0.000 0.479 96 R N 2.062 122.570 120.500 0.013 0.000 2.740 96 R HA 0.648 4.988 4.340 -0.000 0.000 0.282 96 R C -2.881 173.434 176.300 0.026 0.000 0.969 96 R CA -2.083 54.032 56.100 0.025 0.000 0.918 96 R CB 0.807 31.124 30.300 0.028 0.000 1.175 96 R HN 0.403 nan 8.270 nan 0.000 0.464 97 P HA 0.218 nan 4.420 nan 0.000 0.281 97 P C -0.861 176.454 177.300 0.024 0.000 1.252 97 P CA -0.225 62.896 63.100 0.035 0.000 0.778 97 P CB 1.392 33.125 31.700 0.056 0.000 0.895 98 S N 2.533 118.241 115.700 0.013 0.000 2.525 98 S HA 0.362 4.832 4.470 -0.000 0.000 0.290 98 S C 0.152 174.751 174.600 -0.001 0.000 1.152 98 S CA -0.696 57.508 58.200 0.006 0.000 1.072 98 S CB 0.441 63.642 63.200 0.001 0.000 1.027 98 S HN 0.399 nan 8.310 nan 0.000 0.500 99 L N 5.963 127.183 121.223 -0.006 0.000 2.418 99 L HA 0.283 4.623 4.340 -0.000 0.000 0.274 99 L C -1.537 175.325 176.870 -0.014 0.000 1.135 99 L CA -1.446 53.384 54.840 -0.017 0.000 0.870 99 L CB 0.760 42.803 42.059 -0.027 0.000 1.154 99 L HN 0.486 nan 8.230 nan 0.000 0.462 100 P HA 0.081 nan 4.420 nan 0.000 0.277 100 P C -0.012 177.285 177.300 -0.004 0.000 1.276 100 P CA -0.345 62.751 63.100 -0.007 0.000 0.788 100 P CB 1.037 32.735 31.700 -0.003 0.000 1.114 101 E N -0.555 119.644 120.200 -0.002 0.000 2.046 101 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 101 E C 0.955 177.562 176.600 0.011 0.000 0.982 101 E CA 1.309 57.709 56.400 -0.001 0.000 0.800 101 E CB 0.013 29.711 29.700 -0.004 0.000 0.756 101 E HN 0.451 nan 8.360 nan 0.000 0.449 102 R N -0.671 119.841 120.500 0.019 0.000 2.740 102 R HA 0.474 4.814 4.340 -0.000 0.000 0.273 102 R C -1.325 175.010 176.300 0.059 0.000 0.998 102 R CA -0.745 55.383 56.100 0.045 0.000 0.900 102 R CB 1.024 31.342 30.300 0.030 0.000 1.223 102 R HN -0.062 nan 8.270 nan 0.000 0.466 103 I N 2.526 123.163 120.570 0.112 0.000 2.433 103 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 103 I C -1.379 174.843 176.117 0.174 0.000 1.001 103 I CA -0.658 60.715 61.300 0.123 0.000 1.119 103 I CB 1.788 39.847 38.000 0.100 0.000 1.289 103 I HN 0.818 nan 8.210 nan 0.000 0.438 104 D N 5.687 126.162 120.400 0.124 0.000 2.252 104 D HA 0.484 5.124 4.640 -0.000 0.000 0.245 104 D C 0.537 176.915 176.300 0.131 0.000 1.009 104 D CA -0.129 53.942 54.000 0.119 0.000 0.870 104 D CB 1.300 42.141 40.800 0.068 0.000 1.251 104 D HN 0.605 nan 8.370 nan 0.000 0.460 105 N N -0.967 117.817 118.700 0.139 0.000 1.771 105 N HA -0.306 4.434 4.740 -0.000 0.000 0.215 105 N C 1.334 176.942 175.510 0.164 0.000 0.901 105 N CA 1.966 55.096 53.050 0.134 0.000 4.070 105 N CB -1.006 37.541 38.487 0.101 0.000 0.698 105 N HN 0.332 nan 8.380 nan 0.000 0.274 106 V N -0.761 119.259 119.914 0.177 0.000 2.594 106 V HA 0.081 4.201 4.120 -0.000 0.000 0.253 106 V C 0.898 177.115 176.094 0.205 0.000 1.069 106 V CA 1.339 63.755 62.300 0.194 0.000 1.082 106 V CB -0.574 31.389 31.823 0.234 0.000 0.680 106 V HN 0.282 nan 8.190 nan 0.000 0.469 107 L N 0.495 121.869 121.223 0.251 0.000 2.360 107 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 107 L C -0.501 176.566 176.870 0.328 0.000 1.057 107 L CA -0.671 54.307 54.840 0.230 0.000 0.803 107 L CB 1.761 43.866 42.059 0.077 0.000 1.207 107 L HN -0.060 nan 8.230 nan 0.000 0.445 108 V N 1.196 121.238 119.914 0.213 0.000 2.409 108 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 108 V C -0.040 176.226 176.094 0.287 0.000 1.020 108 V CA -0.731 61.729 62.300 0.267 0.000 0.848 108 V CB 1.759 33.673 31.823 0.152 0.000 0.990 108 V HN 0.916 nan 8.190 nan 0.000 0.430 109 C N 9.313 128.898 119.300 0.476 0.000 2.638 109 C HA 0.191 4.651 4.460 -0.000 0.000 0.410 109 C C 0.063 175.129 174.990 0.127 0.000 1.404 109 C CA -0.834 58.401 59.018 0.362 0.000 1.651 109 C CB 0.183 28.115 27.740 0.319 0.000 2.495 109 C HN 0.826 nan 8.230 nan 0.000 0.606 110 P HA -0.103 nan 4.420 nan 0.000 0.226 110 P C 0.108 177.332 177.300 -0.126 0.000 1.153 110 P CA 0.880 63.806 63.100 -0.290 0.000 0.777 110 P CB -0.208 31.157 31.700 -0.558 0.000 0.794 111 N N 1.108 119.789 118.700 -0.032 0.000 2.405 111 N HA 0.008 4.748 4.740 -0.000 0.000 0.260 111 N C 1.139 176.796 175.510 0.246 0.000 1.152 111 N CA 0.182 53.336 53.050 0.174 0.000 0.948 111 N CB 0.522 39.197 38.487 0.314 0.000 1.111 111 N HN -0.091 nan 8.380 nan 0.000 0.485 112 S N 2.955 118.764 115.700 0.182 0.000 2.423 112 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 112 S C 1.295 176.034 174.600 0.231 0.000 1.014 112 S CA 0.834 59.150 58.200 0.193 0.000 0.965 112 S CB -0.251 62.995 63.200 0.076 0.000 0.785 112 S HN 0.652 nan 8.310 nan 0.000 0.495 113 N N 0.460 119.254 118.700 0.158 0.000 2.383 113 N HA 0.133 4.873 4.740 -0.000 0.000 0.192 113 N C 0.025 175.580 175.510 0.076 0.000 1.141 113 N CA -0.161 52.956 53.050 0.112 0.000 0.851 113 N CB -0.193 38.344 38.487 0.083 0.000 0.976 113 N HN 0.535 nan 8.380 nan 0.000 0.465 114 C N 0.127 119.457 119.300 0.049 0.000 2.662 114 C HA 0.172 4.632 4.460 -0.000 0.000 0.420 114 C C 2.109 176.998 174.990 -0.169 0.000 1.314 114 C CA -0.674 58.300 59.018 -0.074 0.000 1.963 114 C CB -0.940 26.701 27.740 -0.166 0.000 2.686 114 C HN 0.519 nan 8.230 nan 0.000 0.609 115 I N 4.328 124.814 120.570 -0.140 0.000 3.001 115 I HA -0.047 4.123 4.170 -0.000 0.000 0.268 115 I C 2.316 178.260 176.117 -0.287 0.000 1.267 115 I CA 1.800 63.001 61.300 -0.164 0.000 1.472 115 I CB 0.016 37.940 38.000 -0.127 0.000 1.089 115 I HN 0.890 nan 8.210 nan 0.000 0.468 116 S N -0.648 114.798 115.700 -0.423 0.000 2.419 116 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 116 S C 1.985 176.439 174.600 -0.244 0.000 1.016 116 S CA 1.037 58.968 58.200 -0.448 0.000 0.974 116 S CB -0.717 62.244 63.200 -0.398 0.000 0.786 116 S HN 0.513 nan 8.310 nan 0.000 0.492 117 H N 2.532 121.562 119.070 -0.066 0.000 2.253 117 H HA 0.176 4.732 4.556 -0.000 0.000 0.299 117 H C 2.804 178.105 175.328 -0.046 0.000 1.064 117 H CA 1.483 57.510 56.048 -0.036 0.000 1.264 117 H CB -1.324 28.429 29.762 -0.015 0.000 1.371 117 H HN 0.552 nan 8.280 nan 0.000 0.493 118 A N 1.791 124.663 122.820 0.087 0.000 1.940 118 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 118 A C 1.163 178.735 177.584 -0.019 0.000 1.176 118 A CA 1.128 53.181 52.037 0.025 0.000 0.631 118 A CB -0.115 18.893 19.000 0.014 0.000 0.814 118 A HN 0.286 nan 8.150 nan 0.000 0.446 119 E N -0.317 119.843 120.200 -0.067 0.000 2.250 119 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 119 E C -2.471 174.081 176.600 -0.079 0.000 1.018 119 E CA -2.338 54.013 56.400 -0.082 0.000 0.873 119 E CB 0.311 29.935 29.700 -0.128 0.000 1.134 119 E HN 0.142 nan 8.360 nan 0.000 0.403 120 P HA 0.043 nan 4.420 nan 0.000 0.241 120 P C -0.371 176.900 177.300 -0.049 0.000 1.760 120 P CA 0.124 63.201 63.100 -0.039 0.000 1.081 120 P CB -0.317 31.370 31.700 -0.021 0.000 1.975 121 V N -1.646 118.221 119.914 -0.078 0.000 3.102 121 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 121 V C 0.011 176.091 176.094 -0.024 0.000 1.135 121 V CA -1.120 61.137 62.300 -0.071 0.000 1.022 121 V CB 1.845 33.550 31.823 -0.196 0.000 1.056 121 V HN 0.044 nan 8.190 nan 0.000 0.436 122 S N 2.088 117.813 115.700 0.041 0.000 2.475 122 S HA 0.529 4.999 4.470 -0.000 0.000 0.281 122 S C 0.397 175.070 174.600 0.123 0.000 1.198 122 S CA -0.157 58.087 58.200 0.074 0.000 1.063 122 S CB 1.036 64.281 63.200 0.075 0.000 0.972 122 S HN 1.335 nan 8.310 nan 0.000 0.486 123 S N 2.622 118.386 115.700 0.106 0.000 2.584 123 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 123 S C -0.059 174.554 174.600 0.021 0.000 1.346 123 S CA -0.483 57.765 58.200 0.079 0.000 1.018 123 S CB 0.578 63.882 63.200 0.172 0.000 0.899 123 S HN 1.024 nan 8.310 nan 0.000 0.542 124 S N 1.134 116.693 115.700 -0.235 0.000 2.582 124 S HA 0.581 5.051 4.470 -0.000 0.000 0.296 124 S C -1.292 173.052 174.600 -0.426 0.000 1.118 124 S CA -0.972 57.136 58.200 -0.155 0.000 0.947 124 S CB -0.343 62.814 63.200 -0.072 0.000 1.131 124 S HN 0.590 nan 8.310 nan 0.000 0.453 125 F N 1.521 121.499 119.950 0.047 0.000 2.557 125 F HA 0.904 5.431 4.527 -0.000 0.000 0.336 125 F C 0.642 176.450 175.800 0.014 0.000 1.058 125 F CA -0.670 57.357 58.000 0.045 0.000 0.988 125 F CB 1.829 40.881 39.000 0.086 0.000 1.275 125 F HN 0.922 nan 8.300 nan 0.000 0.488 126 A N 1.097 124.030 122.820 0.189 0.000 2.304 126 A HA 0.694 5.014 4.320 -0.000 0.000 0.314 126 A C -1.082 176.556 177.584 0.090 0.000 1.187 126 A CA -0.681 51.410 52.037 0.090 0.000 0.810 126 A CB 0.429 19.447 19.000 0.030 0.000 1.183 126 A HN 0.511 nan 8.150 nan 0.000 0.487 127 V N 2.688 122.636 119.914 0.058 0.000 2.614 127 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 127 V C 0.596 176.687 176.094 -0.005 0.000 1.049 127 V CA -0.083 62.227 62.300 0.017 0.000 1.038 127 V CB 0.891 32.712 31.823 -0.002 0.000 0.980 127 V HN 0.906 nan 8.190 nan 0.000 0.481 128 R N 3.509 123.994 120.500 -0.025 0.000 2.585 128 R HA 0.282 4.622 4.340 -0.000 0.000 0.288 128 R C -0.635 175.636 176.300 -0.049 0.000 1.194 128 R CA -0.724 55.359 56.100 -0.029 0.000 1.006 128 R CB 1.166 31.454 30.300 -0.020 0.000 1.229 128 R HN 0.798 nan 8.270 nan 0.000 0.412 129 K N 3.536 123.907 120.400 -0.049 0.000 2.451 129 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 129 K C 0.400 176.975 176.600 -0.043 0.000 1.020 129 K CA 0.315 56.568 56.287 -0.056 0.000 1.008 129 K CB 0.884 33.360 32.500 -0.040 0.000 0.917 129 K HN 0.640 nan 8.250 nan 0.000 0.478 130 R N 2.937 123.410 120.500 -0.046 0.000 2.013 130 R HA 0.188 4.528 4.340 -0.000 0.000 0.198 130 R C 0.802 177.092 176.300 -0.016 0.000 1.407 130 R CA 1.038 57.120 56.100 -0.028 0.000 1.140 130 R CB 0.145 30.430 30.300 -0.026 0.000 1.011 130 R HN 0.663 nan 8.270 nan 0.000 0.472 131 A N -1.201 121.613 122.820 -0.011 0.000 2.334 131 A HA 0.243 4.563 4.320 -0.000 0.000 0.184 131 A C 0.215 177.801 177.584 0.004 0.000 1.594 131 A CA 0.507 52.543 52.037 -0.002 0.000 1.162 131 A CB 0.405 19.407 19.000 0.004 0.000 1.426 131 A HN 0.602 nan 8.150 nan 0.000 0.494 132 N N -0.745 117.958 118.700 0.005 0.000 2.476 132 N HA -0.023 4.717 4.740 -0.000 0.000 0.316 132 N C -0.151 175.374 175.510 0.026 0.000 0.663 132 N CA 0.372 53.433 53.050 0.019 0.000 0.597 132 N CB -0.037 38.468 38.487 0.030 0.000 2.414 132 N HN 0.306 nan 8.380 nan 0.000 1.255 133 D N 1.877 122.298 120.400 0.034 0.000 2.294 133 D HA 0.336 4.976 4.640 -0.000 0.000 0.250 133 D C -0.222 176.001 176.300 -0.129 0.000 1.058 133 D CA -0.331 53.698 54.000 0.048 0.000 0.950 133 D CB 1.699 42.584 40.800 0.142 0.000 1.158 133 D HN 0.307 nan 8.370 nan 0.000 0.453 134 I N 0.205 120.506 120.570 -0.448 0.000 2.498 134 I HA 0.465 4.635 4.170 -0.000 0.000 0.301 134 I C 0.292 176.258 176.117 -0.252 0.000 0.984 134 I CA -1.051 60.017 61.300 -0.387 0.000 1.204 134 I CB 1.747 39.413 38.000 -0.556 0.000 1.362 134 I HN 0.485 nan 8.210 nan 0.000 0.471 135 A N 6.809 129.561 122.820 -0.114 0.000 2.318 135 A HA 0.815 5.135 4.320 -0.000 0.000 0.324 135 A C -0.785 176.801 177.584 0.004 0.000 1.170 135 A CA -0.535 51.485 52.037 -0.029 0.000 0.810 135 A CB 0.765 19.753 19.000 -0.020 0.000 1.198 135 A HN 0.661 nan 8.150 nan 0.000 0.484 136 L N 2.037 123.302 121.223 0.069 0.000 2.322 136 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 136 L C 0.121 177.146 176.870 0.259 0.000 1.014 136 L CA -0.527 54.400 54.840 0.145 0.000 0.815 136 L CB 1.865 43.954 42.059 0.049 0.000 1.247 136 L HN 0.734 nan 8.230 nan 0.000 0.421 137 K N 2.599 123.160 120.400 0.268 0.000 2.339 137 K HA 0.276 4.596 4.320 -0.000 0.000 0.264 137 K C -0.734 176.008 176.600 0.237 0.000 0.986 137 K CA -0.554 55.849 56.287 0.193 0.000 0.866 137 K CB 1.567 34.091 32.500 0.040 0.000 1.103 137 K HN 0.674 nan 8.250 nan 0.000 0.441 138 C N 5.224 124.689 119.300 0.276 0.000 2.590 138 C HA 0.006 4.466 4.460 -0.000 0.000 0.411 138 C C 1.944 176.827 174.990 -0.179 0.000 1.420 138 C CA 0.232 59.209 59.018 -0.068 0.000 1.643 138 C CB -0.467 27.372 27.740 0.166 0.000 2.528 138 C HN 1.065 nan 8.230 nan 0.000 0.606 139 K N 3.543 123.720 120.400 -0.371 0.000 2.103 139 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 139 K C 0.934 177.233 176.600 -0.500 0.000 1.048 139 K CA 2.139 58.153 56.287 -0.455 0.000 0.930 139 K CB -0.151 31.970 32.500 -0.631 0.000 0.716 139 K HN 0.888 nan 8.250 nan 0.000 0.444 140 Y N 0.436 120.660 120.300 -0.126 0.000 2.170 140 Y HA -0.150 4.400 4.550 0.000 0.000 0.280 140 Y C 2.806 178.676 175.900 -0.050 0.000 1.097 140 Y CA 1.140 59.188 58.100 -0.086 0.000 1.087 140 Y CB -0.917 37.479 38.460 -0.106 0.000 1.016 140 Y HN 0.317 nan 8.280 nan 0.000 0.485 141 C N -0.223 119.155 119.300 0.129 0.000 2.472 141 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 141 C C 1.067 176.081 174.990 0.040 0.000 1.447 141 C CA 0.261 59.335 59.018 0.092 0.000 1.773 141 C CB -1.293 26.526 27.740 0.131 0.000 1.793 141 C HN 0.713 nan 8.230 nan 0.000 0.544 142 E N -0.540 119.664 120.200 0.006 0.000 3.916 142 E HA -0.207 4.143 4.350 -0.000 0.000 0.331 142 E C -0.161 176.400 176.600 -0.065 0.000 0.729 142 E CA 0.982 57.363 56.400 -0.032 0.000 1.222 142 E CB -1.254 28.427 29.700 -0.033 0.000 1.633 142 E HN 0.785 nan 8.360 nan 0.000 0.437 143 K N 1.076 121.428 120.400 -0.080 0.000 2.126 143 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 143 K C 0.076 176.384 176.600 -0.487 0.000 1.007 143 K CA -0.031 56.071 56.287 -0.308 0.000 0.928 143 K CB 0.881 33.138 32.500 -0.405 0.000 1.013 143 K HN 0.036 nan 8.250 nan 0.000 0.473 144 E N 1.883 121.730 120.200 -0.588 0.000 2.176 144 E HA 0.302 4.652 4.350 -0.000 0.000 0.267 144 E C -1.395 174.850 176.600 -0.592 0.000 0.893 144 E CA -0.527 55.628 56.400 -0.410 0.000 0.761 144 E CB 0.703 30.295 29.700 -0.180 0.000 1.133 144 E HN 0.262 nan 8.360 nan 0.000 0.409 145 F N 0.923 120.916 119.950 0.072 0.000 2.594 145 F HA 0.401 4.928 4.527 0.000 0.000 0.335 145 F C 0.606 176.429 175.800 0.039 0.000 1.058 145 F CA -1.090 56.941 58.000 0.052 0.000 0.981 145 F CB 1.578 40.607 39.000 0.048 0.000 1.289 145 F HN 0.237 nan 8.300 nan 0.000 0.490 146 S N -0.663 115.188 115.700 0.251 0.000 2.565 146 S HA 0.131 4.601 4.470 -0.000 0.000 0.274 146 S C 0.987 175.730 174.600 0.237 0.000 1.309 146 S CA -0.405 57.915 58.200 0.201 0.000 1.043 146 S CB 0.109 63.413 63.200 0.173 0.000 0.939 146 S HN 0.826 nan 8.310 nan 0.000 0.504 147 H N 2.907 121.995 119.070 0.029 0.000 2.518 147 H HA -0.041 4.515 4.556 -0.000 0.000 0.289 147 H C 1.880 177.207 175.328 -0.002 0.000 1.051 147 H CA 1.117 57.161 56.048 -0.008 0.000 1.280 147 H CB -0.154 29.596 29.762 -0.021 0.000 1.380 147 H HN 0.609 nan 8.280 nan 0.000 0.566 148 N N 1.739 120.417 118.700 -0.035 0.000 2.043 148 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 148 N C 1.875 177.355 175.510 -0.050 0.000 1.037 148 N CA 2.202 55.182 53.050 -0.118 0.000 0.851 148 N CB -0.497 37.974 38.487 -0.028 0.000 1.027 148 N HN 0.330 nan 8.380 nan 0.000 0.422 149 V N 0.188 120.106 119.914 0.007 0.000 2.307 149 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 149 V C 2.580 178.635 176.094 -0.064 0.000 1.045 149 V CA 1.458 63.751 62.300 -0.012 0.000 1.024 149 V CB -0.786 31.056 31.823 0.032 0.000 0.651 149 V HN 0.150 nan 8.190 nan 0.000 0.449 150 V N 0.276 120.153 119.914 -0.063 0.000 2.392 150 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 150 V C 1.760 177.796 176.094 -0.097 0.000 1.059 150 V CA 1.475 63.685 62.300 -0.150 0.000 1.051 150 V CB -0.715 30.980 31.823 -0.212 0.000 0.658 150 V HN 0.491 nan 8.190 nan 0.000 0.455 151 L N 0.990 122.184 121.223 -0.048 0.000 2.912 151 L HA 0.300 4.640 4.340 -0.000 0.000 0.246 151 L C 0.515 177.368 176.870 -0.028 0.000 1.371 151 L CA 0.219 55.052 54.840 -0.013 0.000 1.196 151 L CB -0.663 41.391 42.059 -0.009 0.000 1.596 151 L HN 0.300 nan 8.230 nan 0.000 0.429 152 A N 0.479 123.275 122.820 -0.040 0.000 3.300 152 A HA 0.412 4.732 4.320 -0.000 0.000 0.300 152 A C -0.393 177.167 177.584 -0.041 0.000 1.099 152 A CA -0.585 51.427 52.037 -0.041 0.000 0.846 152 A CB 0.194 19.165 19.000 -0.048 0.000 1.255 152 A HN 0.448 nan 8.150 nan 0.000 0.519 153 N N 0.000 118.687 118.700 -0.022 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 153 N CB 0.000 38.502 38.487 0.026 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667