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 2zkw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQXXXNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNXXXcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IA 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 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N 0.755 115.345 114.554 0.060 0.000 2.904 2 T HA 0.539 4.888 4.350 -0.002 0.000 0.290 2 T C -0.129 174.622 174.700 0.085 0.000 1.018 2 T CA 0.344 62.479 62.100 0.058 0.000 1.075 2 T CB 0.364 69.256 68.868 0.039 0.000 0.986 2 T HN 0.393 nan 8.240 nan 0.000 0.523 3 K N 1.568 122.015 120.400 0.078 0.000 2.375 3 K HA 0.777 5.096 4.320 -0.002 0.000 0.249 3 K C -1.142 175.498 176.600 0.068 0.000 0.942 3 K CA -1.016 55.332 56.287 0.102 0.000 0.806 3 K CB 2.282 34.844 32.500 0.103 0.000 1.227 3 K HN 0.688 nan 8.250 nan 0.000 0.430 4 A N 1.140 124.018 122.820 0.097 0.000 2.556 4 A HA 0.813 5.132 4.320 -0.002 0.000 0.294 4 A C -1.680 176.000 177.584 0.161 0.000 1.091 4 A CA -0.739 51.335 52.037 0.062 0.000 0.704 4 A CB 2.036 20.987 19.000 -0.082 0.000 1.300 4 A HN 0.410 nan 8.150 nan 0.000 0.406 5 V N -0.354 119.624 119.914 0.107 0.000 3.049 5 V HA 0.715 4.834 4.120 -0.002 0.000 0.309 5 V C -1.340 174.817 176.094 0.106 0.000 1.148 5 V CA -0.336 62.028 62.300 0.106 0.000 0.990 5 V CB 1.820 33.648 31.823 0.007 0.000 1.039 5 V HN 1.682 nan 8.190 nan 0.000 0.430 6 C N 4.968 124.341 119.300 0.122 0.000 2.609 6 C HA 0.823 5.282 4.460 -0.002 0.000 0.313 6 C C -0.939 174.071 174.990 0.033 0.000 1.175 6 C CA -0.279 58.793 59.018 0.089 0.000 1.434 6 C CB 1.086 28.935 27.740 0.182 0.000 2.005 6 C HN 0.824 nan 8.230 nan 0.000 0.471 7 V N 6.903 126.823 119.914 0.011 0.000 2.384 7 V HA 0.449 4.568 4.120 -0.002 0.000 0.287 7 V C -0.189 175.904 176.094 -0.002 0.000 1.020 7 V CA -0.270 62.029 62.300 -0.003 0.000 0.850 7 V CB 1.458 33.275 31.823 -0.009 0.000 0.987 7 V HN 0.754 nan 8.190 nan 0.000 0.436 8 L N 6.314 127.537 121.223 -0.001 0.000 2.289 8 L HA 0.614 4.953 4.340 -0.002 0.000 0.285 8 L C 0.109 176.968 176.870 -0.018 0.000 1.049 8 L CA -0.014 54.824 54.840 -0.005 0.000 0.804 8 L CB 0.941 43.007 42.059 0.013 0.000 1.195 8 L HN 0.562 nan 8.230 nan 0.000 0.428 9 K N 1.513 121.898 120.400 -0.025 0.000 2.536 9 K HA 0.834 5.152 4.320 -0.002 0.000 0.269 9 K C -0.492 176.088 176.600 -0.034 0.000 0.965 9 K CA -0.860 55.411 56.287 -0.027 0.000 0.860 9 K CB 2.627 35.114 32.500 -0.022 0.000 1.423 9 K HN 0.683 nan 8.250 nan 0.000 0.438 10 G N -0.113 108.668 108.800 -0.032 0.000 2.753 10 G HA2 0.156 4.115 3.960 -0.002 0.000 0.303 10 G HA3 0.156 4.115 3.960 -0.002 0.000 0.303 10 G C -0.696 174.189 174.900 -0.025 0.000 1.242 10 G CA -0.344 44.735 45.100 -0.034 0.000 0.810 10 G HN 0.475 nan 8.290 nan 0.000 0.515 11 D N -0.319 120.067 120.400 -0.023 0.000 2.289 11 D HA 0.169 4.808 4.640 -0.002 0.000 0.207 11 D C 1.701 177.993 176.300 -0.014 0.000 0.966 11 D CA 1.138 55.128 54.000 -0.016 0.000 0.868 11 D CB 0.076 40.869 40.800 -0.012 0.000 0.943 11 D HN 0.448 nan 8.370 nan 0.000 0.514 12 G N 0.584 109.374 108.800 -0.017 0.000 2.582 12 G HA2 0.266 4.225 3.960 -0.002 0.000 0.232 12 G HA3 0.266 4.225 3.960 -0.002 0.000 0.232 12 G C -1.547 173.341 174.900 -0.018 0.000 1.458 12 G CA -0.362 44.729 45.100 -0.015 0.000 1.062 12 G HN 0.000 nan 8.290 nan 0.000 0.566 13 P HA 0.179 nan 4.420 nan 0.000 0.267 13 P C 0.032 177.313 177.300 -0.031 0.000 1.289 13 P CA -0.129 62.958 63.100 -0.022 0.000 0.866 13 P CB 0.384 32.073 31.700 -0.018 0.000 1.309 14 V N 2.866 122.757 119.914 -0.040 0.000 2.529 14 V HA 0.066 4.185 4.120 -0.002 0.000 0.292 14 V C 0.561 176.629 176.094 -0.044 0.000 1.028 14 V CA 0.517 62.785 62.300 -0.053 0.000 1.074 14 V CB -0.105 31.675 31.823 -0.072 0.000 0.958 14 V HN 0.308 nan 8.190 nan 0.000 0.481 15 Q N 3.698 123.472 119.800 -0.043 0.000 2.377 15 Q HA 0.842 5.181 4.340 -0.002 0.000 0.279 15 Q C -0.454 175.526 176.000 -0.034 0.000 1.049 15 Q CA -0.899 54.884 55.803 -0.033 0.000 0.825 15 Q CB 2.795 31.517 28.738 -0.027 0.000 1.401 15 Q HN 0.791 nan 8.270 nan 0.000 0.404 16 G N 0.823 109.607 108.800 -0.025 0.000 2.550 16 G HA2 0.626 4.585 3.960 -0.002 0.000 0.293 16 G HA3 0.626 4.585 3.960 -0.002 0.000 0.293 16 G C -1.760 173.125 174.900 -0.024 0.000 1.402 16 G CA -0.792 44.291 45.100 -0.027 0.000 0.784 16 G HN 0.534 nan 8.290 nan 0.000 0.482 17 I N 0.631 121.178 120.570 -0.039 0.000 2.533 17 I HA 0.441 4.610 4.170 -0.002 0.000 0.290 17 I C -1.034 175.017 176.117 -0.109 0.000 1.056 17 I CA -0.808 60.457 61.300 -0.058 0.000 1.057 17 I CB 2.162 40.124 38.000 -0.063 0.000 1.240 17 I HN 0.151 nan 8.210 nan 0.000 0.423 18 I N 5.524 126.013 120.570 -0.134 0.000 2.466 18 I HA 0.374 4.542 4.170 -0.002 0.000 0.289 18 I C -0.478 175.353 176.117 -0.476 0.000 1.026 18 I CA -0.601 60.526 61.300 -0.288 0.000 1.078 18 I CB 1.788 39.689 38.000 -0.165 0.000 1.249 18 I HN 0.547 nan 8.210 nan 0.000 0.429 19 N N 5.657 123.837 118.700 -0.867 0.000 2.466 19 N HA 0.614 5.352 4.740 -0.002 0.000 0.294 19 N C -1.273 173.593 175.510 -1.074 0.000 1.129 19 N CA -0.244 52.223 53.050 -0.972 0.000 0.931 19 N CB 2.120 39.627 38.487 -1.632 0.000 1.193 19 N HN 0.220 nan 8.380 nan 0.000 0.500 20 F N 0.084 119.782 119.950 -0.420 0.000 2.547 20 F HA 0.335 4.861 4.527 -0.002 0.000 0.316 20 F C 0.246 176.057 175.800 0.019 0.000 1.121 20 F CA -0.779 57.144 58.000 -0.130 0.000 0.911 20 F CB 2.021 40.986 39.000 -0.059 0.000 1.179 20 F HN 0.376 nan 8.300 nan 0.000 0.443 21 E N 2.871 123.298 120.200 0.377 0.000 2.290 21 E HA 0.442 4.791 4.350 -0.002 0.000 0.274 21 E C -1.704 175.046 176.600 0.251 0.000 0.889 21 E CA -0.528 56.070 56.400 0.331 0.000 0.760 21 E CB 2.289 32.252 29.700 0.439 0.000 1.206 21 E HN 0.758 nan 8.360 nan 0.000 0.419 27 G N 1.581 110.399 108.800 0.030 0.000 2.504 27 G HA2 0.547 4.506 3.960 -0.002 0.000 0.288 27 G HA3 0.547 4.506 3.960 -0.002 0.000 0.288 27 G C -2.317 172.616 174.900 0.056 0.000 1.182 27 G CA -0.697 44.427 45.100 0.039 0.000 0.894 27 G HN -0.168 nan 8.290 nan 0.000 0.521 28 P HA 0.198 nan 4.420 nan 0.000 0.272 28 P C -0.557 176.809 177.300 0.110 0.000 1.240 28 P CA -0.266 62.883 63.100 0.081 0.000 0.791 28 P CB 1.209 32.952 31.700 0.072 0.000 0.978 29 V N 2.466 122.465 119.914 0.143 0.000 2.394 29 V HA 0.215 4.334 4.120 -0.002 0.000 0.282 29 V C 0.642 176.865 176.094 0.214 0.000 1.031 29 V CA -0.581 61.836 62.300 0.195 0.000 0.881 29 V CB 1.098 33.063 31.823 0.237 0.000 0.982 29 V HN 0.433 nan 8.190 nan 0.000 0.451 30 K N 3.850 124.403 120.400 0.255 0.000 2.201 30 K HA 0.588 4.907 4.320 -0.002 0.000 0.278 30 K C -0.851 175.978 176.600 0.381 0.000 1.027 30 K CA -0.386 56.079 56.287 0.296 0.000 0.909 30 K CB 2.009 34.677 32.500 0.279 0.000 1.062 30 K HN 0.417 nan 8.250 nan 0.000 0.465 31 V N 4.004 124.091 119.914 0.289 0.000 2.483 31 V HA 0.529 4.648 4.120 -0.002 0.000 0.297 31 V C -0.929 175.281 176.094 0.193 0.000 1.027 31 V CA -0.887 61.426 62.300 0.022 0.000 0.855 31 V CB 0.763 32.553 31.823 -0.055 0.000 0.995 31 V HN 0.932 nan 8.190 nan 0.000 0.424 32 W N 3.504 124.699 121.300 -0.175 0.000 3.137 32 W HA 0.936 5.595 4.660 -0.002 0.000 0.324 32 W C -0.184 176.272 176.519 -0.106 0.000 1.253 32 W CA -0.138 57.143 57.345 -0.107 0.000 1.183 32 W CB 1.230 30.650 29.460 -0.067 0.000 1.424 32 W HN 0.985 nan 8.180 nan 0.000 0.566 33 G N 0.456 109.245 108.800 -0.018 0.000 2.367 33 G HA2 0.492 4.451 3.960 -0.002 0.000 0.272 33 G HA3 0.492 4.451 3.960 -0.002 0.000 0.272 33 G C -1.620 173.267 174.900 -0.023 0.000 1.271 33 G CA -0.530 44.515 45.100 -0.091 0.000 0.893 33 G HN 0.915 nan 8.290 nan 0.000 0.485 34 S N -0.652 115.020 115.700 -0.046 0.000 2.541 34 S HA 0.760 5.229 4.470 -0.002 0.000 0.280 34 S C -0.839 173.727 174.600 -0.057 0.000 1.112 34 S CA -0.486 57.688 58.200 -0.043 0.000 0.925 34 S CB 1.619 64.808 63.200 -0.018 0.000 1.067 34 S HN 0.669 nan 8.310 nan 0.000 0.479 35 I N 2.364 122.890 120.570 -0.075 0.000 2.466 35 I HA 0.493 4.662 4.170 -0.002 0.000 0.289 35 I C -0.682 175.387 176.117 -0.078 0.000 1.026 35 I CA -0.796 60.456 61.300 -0.079 0.000 1.078 35 I CB 1.950 39.884 38.000 -0.111 0.000 1.249 35 I HN 0.336 nan 8.210 nan 0.000 0.429 36 K N 2.487 122.849 120.400 -0.064 0.000 2.258 36 K HA 0.787 5.106 4.320 -0.002 0.000 0.236 36 K C 0.625 177.186 176.600 -0.065 0.000 1.008 36 K CA -0.107 56.146 56.287 -0.057 0.000 0.869 36 K CB 1.487 33.964 32.500 -0.038 0.000 1.171 36 K HN 0.770 nan 8.250 nan 0.000 0.447 37 G N 0.035 108.803 108.800 -0.054 0.000 2.143 37 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.249 37 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.249 37 G C -0.349 174.508 174.900 -0.072 0.000 0.981 37 G CA 0.033 45.102 45.100 -0.052 0.000 0.665 37 G HN 0.267 nan 8.290 nan 0.000 0.528 38 L N 1.421 122.581 121.223 -0.105 0.000 2.379 38 L HA 0.595 4.933 4.340 -0.002 0.000 0.269 38 L C 1.455 178.304 176.870 -0.035 0.000 1.084 38 L CA -0.316 54.425 54.840 -0.165 0.000 0.802 38 L CB 1.271 43.114 42.059 -0.360 0.000 1.175 38 L HN 0.336 nan 8.230 nan 0.000 0.448 39 T N -1.673 112.914 114.554 0.056 0.000 2.899 39 T HA 0.139 4.488 4.350 -0.002 0.000 0.295 39 T C -0.030 174.788 174.700 0.197 0.000 1.033 39 T CA -0.823 61.348 62.100 0.118 0.000 1.084 39 T CB 1.118 70.066 68.868 0.134 0.000 0.979 39 T HN 0.624 nan 8.240 nan 0.000 0.532 40 E N 0.579 120.845 120.200 0.110 0.000 2.415 40 E HA 0.424 4.773 4.350 -0.002 0.000 0.263 40 E C 0.486 177.134 176.600 0.081 0.000 0.995 40 E CA 0.360 56.815 56.400 0.092 0.000 0.915 40 E CB -0.461 29.265 29.700 0.044 0.000 0.951 40 E HN 1.093 nan 8.360 nan 0.000 0.449 41 G N 2.354 111.190 108.800 0.060 0.000 2.369 41 G HA2 0.096 4.055 3.960 -0.002 0.000 0.295 41 G HA3 0.096 4.055 3.960 -0.002 0.000 0.295 41 G C -1.760 173.036 174.900 -0.173 0.000 1.298 41 G CA -0.962 44.091 45.100 -0.079 0.000 0.940 41 G HN 0.437 nan 8.290 nan 0.000 0.536 42 L N 1.454 122.520 121.223 -0.261 0.000 2.334 42 L HA 0.626 4.964 4.340 -0.002 0.000 0.277 42 L C 0.122 176.719 176.870 -0.455 0.000 1.075 42 L CA -0.390 54.326 54.840 -0.207 0.000 0.804 42 L CB 1.270 43.273 42.059 -0.094 0.000 1.174 42 L HN 0.571 nan 8.230 nan 0.000 0.438 43 H N 1.617 120.694 119.070 0.012 0.000 2.744 43 H HA 0.342 4.897 4.556 -0.002 0.000 0.339 43 H C 0.080 175.447 175.328 0.064 0.000 1.004 43 H CA -0.791 55.284 56.048 0.045 0.000 1.257 43 H CB 1.737 31.511 29.762 0.020 0.000 1.552 43 H HN 0.752 nan 8.280 nan 0.000 0.522 44 G N 1.930 110.853 108.800 0.206 0.000 2.391 44 G HA2 0.145 4.104 3.960 -0.002 0.000 0.234 44 G HA3 0.145 4.104 3.960 -0.002 0.000 0.234 44 G C -0.909 174.037 174.900 0.077 0.000 1.284 44 G CA 0.228 45.379 45.100 0.085 0.000 0.873 44 G HN 0.399 nan 8.290 nan 0.000 0.549 45 F N 2.513 122.193 119.950 -0.449 0.000 2.617 45 F HA 0.520 5.046 4.527 -0.002 0.000 0.325 45 F C -0.448 175.112 175.800 -0.401 0.000 1.179 45 F CA -0.944 56.889 58.000 -0.277 0.000 0.965 45 F CB 1.285 40.237 39.000 -0.081 0.000 1.232 45 F HN 0.667 nan 8.300 nan 0.000 0.461 46 H N 2.641 121.721 119.070 0.017 0.000 2.985 46 H HA 0.713 5.268 4.556 -0.002 0.000 0.360 46 H C -1.404 173.899 175.328 -0.042 0.000 1.221 46 H CA -1.360 54.635 56.048 -0.089 0.000 1.121 46 H CB 2.007 31.583 29.762 -0.310 0.000 1.854 46 H HN 0.272 nan 8.280 nan 0.000 0.551 47 V N 2.154 122.131 119.914 0.105 0.000 2.427 47 V HA 0.181 4.300 4.120 -0.002 0.000 0.286 47 V C -0.010 176.166 176.094 0.137 0.000 1.034 47 V CA -0.446 61.903 62.300 0.083 0.000 0.893 47 V CB 0.825 32.672 31.823 0.040 0.000 0.982 47 V HN 0.711 nan 8.190 nan 0.000 0.452 48 H N 2.098 121.152 119.070 -0.025 0.000 2.615 48 H HA 0.269 4.824 4.556 -0.002 0.000 0.346 48 H C 0.651 175.880 175.328 -0.166 0.000 1.200 48 H CA -0.545 55.488 56.048 -0.025 0.000 1.264 48 H CB 2.314 32.081 29.762 0.007 0.000 1.699 48 H HN 0.722 nan 8.280 nan 0.000 0.567 49 E N 0.944 121.032 120.200 -0.187 0.000 2.058 49 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 49 E C -0.482 175.803 176.600 -0.526 0.000 0.997 49 E CA 1.361 57.464 56.400 -0.494 0.000 0.801 49 E CB 0.181 29.270 29.700 -1.018 0.000 0.746 49 E HN 0.230 nan 8.360 nan 0.000 0.450 50 F N -0.982 118.976 119.950 0.014 0.000 2.443 50 F HA 0.450 4.977 4.527 -0.001 0.000 0.335 50 F C 1.041 176.813 175.800 -0.045 0.000 1.104 50 F CA -1.066 56.920 58.000 -0.024 0.000 1.013 50 F CB 1.617 40.616 39.000 -0.001 0.000 1.136 50 F HN -0.126 nan 8.300 nan 0.000 0.470 51 G N 0.928 109.800 108.800 0.120 0.000 3.574 51 G HA2 0.023 3.982 3.960 -0.002 0.000 0.262 51 G HA3 0.023 3.982 3.960 -0.002 0.000 0.262 51 G C -0.530 174.394 174.900 0.040 0.000 1.231 51 G CA -0.161 44.955 45.100 0.027 0.000 1.608 51 G HN 0.515 nan 8.290 nan 0.000 0.628 52 D N 0.827 121.277 120.400 0.083 0.000 2.443 52 D HA 0.119 4.757 4.640 -0.002 0.000 0.221 52 D C 0.607 176.923 176.300 0.026 0.000 1.097 52 D CA -0.498 53.530 54.000 0.047 0.000 0.865 52 D CB 0.602 41.438 40.800 0.060 0.000 1.034 52 D HN 0.190 nan 8.370 nan 0.000 0.511 58 T N -1.086 113.466 114.554 -0.004 0.000 2.915 58 T HA -0.090 4.259 4.350 -0.002 0.000 0.269 58 T C 1.335 176.071 174.700 0.060 0.000 1.071 58 T CA 2.186 64.303 62.100 0.029 0.000 1.132 58 T CB -0.255 68.630 68.868 0.028 0.000 0.878 58 T HN 0.385 nan 8.240 nan 0.000 0.479 59 S N 1.146 116.878 115.700 0.054 0.000 2.603 59 S HA 0.464 4.933 4.470 -0.002 0.000 0.220 59 S C 2.193 176.906 174.600 0.188 0.000 0.967 59 S CA 0.275 58.531 58.200 0.092 0.000 0.920 59 S CB -0.305 62.921 63.200 0.043 0.000 0.773 59 S HN 0.749 nan 8.310 nan 0.000 0.529 60 A N 1.363 124.268 122.820 0.142 0.000 2.172 60 A HA 0.457 4.776 4.320 -0.002 0.000 0.216 60 A C 1.422 179.162 177.584 0.260 0.000 1.154 60 A CA 0.805 52.941 52.037 0.165 0.000 0.701 60 A CB -0.916 18.062 19.000 -0.036 0.000 0.789 60 A HN 0.788 nan 8.150 nan 0.000 0.465 61 G N -1.029 107.963 108.800 0.320 0.000 2.725 61 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.220 61 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.220 61 G C -2.522 172.485 174.900 0.178 0.000 1.357 61 G CA -0.291 44.948 45.100 0.233 0.000 0.866 61 G HN 0.472 nan 8.290 nan 0.000 0.548 62 P HA 0.242 nan 4.420 nan 0.000 0.289 62 P C 0.008 177.167 177.300 -0.234 0.000 1.299 62 P CA -0.353 62.683 63.100 -0.107 0.000 0.766 62 P CB 0.329 31.910 31.700 -0.197 0.000 1.226 63 H N -1.194 117.528 119.070 -0.581 0.000 2.871 63 H HA 0.003 4.558 4.556 -0.002 0.000 0.355 63 H C 0.134 175.219 175.328 -0.404 0.000 1.092 63 H CA -0.654 54.999 56.048 -0.658 0.000 1.420 63 H CB -0.048 29.374 29.762 -0.566 0.000 1.400 63 H HN 0.282 nan 8.280 nan 0.000 0.604 64 F N 4.010 123.802 119.950 -0.264 0.000 2.546 64 F HA -0.069 4.457 4.527 -0.002 0.000 0.388 64 F C 0.309 175.972 175.800 -0.229 0.000 1.051 64 F CA -0.601 57.261 58.000 -0.230 0.000 1.130 64 F CB -0.457 38.450 39.000 -0.155 0.000 1.044 64 F HN 0.547 nan 8.300 nan 0.000 0.553 65 N N 6.767 125.241 118.700 -0.376 0.000 2.703 65 N HA 0.256 4.995 4.740 -0.002 0.000 0.283 65 N C -2.357 172.922 175.510 -0.384 0.000 1.851 65 N CA -1.332 51.467 53.050 -0.418 0.000 0.826 65 N CB 0.808 39.065 38.487 -0.384 0.000 1.239 65 N HN 0.267 nan 8.380 nan 0.000 0.495 66 P HA -0.132 nan 4.420 nan 0.000 0.222 66 P C 0.759 177.928 177.300 -0.219 0.000 1.147 66 P CA 0.784 63.660 63.100 -0.372 0.000 0.790 66 P CB 0.420 31.818 31.700 -0.504 0.000 0.780 67 L N -1.320 119.765 121.223 -0.230 0.000 2.640 67 L HA 0.193 4.532 4.340 -0.002 0.000 0.230 67 L C 0.497 177.326 176.870 -0.069 0.000 1.123 67 L CA -0.068 54.703 54.840 -0.115 0.000 0.900 67 L CB -0.530 41.468 42.059 -0.101 0.000 1.146 67 L HN -0.171 nan 8.230 nan 0.000 0.484 68 S N 0.631 116.288 115.700 -0.072 0.000 3.682 68 S HA -0.171 4.298 4.470 -0.002 0.000 0.354 68 S C 0.549 175.156 174.600 0.011 0.000 1.034 68 S CA 0.665 58.848 58.200 -0.028 0.000 1.084 68 S CB -1.160 62.026 63.200 -0.024 0.000 0.903 68 S HN 0.498 nan 8.310 nan 0.000 0.470 69 R N 0.621 121.149 120.500 0.048 0.000 2.549 69 R HA 0.461 4.800 4.340 -0.002 0.000 0.259 69 R C 0.258 176.576 176.300 0.030 0.000 1.095 69 R CA -0.856 55.258 56.100 0.023 0.000 1.148 69 R CB 0.423 30.705 30.300 -0.030 0.000 1.181 69 R HN 0.010 nan 8.270 nan 0.000 0.571 70 K N 1.049 121.385 120.400 -0.107 0.000 2.126 70 K HA 0.102 4.421 4.320 -0.002 0.000 0.257 70 K C -0.118 176.143 176.600 -0.565 0.000 1.007 70 K CA -0.418 55.760 56.287 -0.183 0.000 0.928 70 K CB 0.549 32.987 32.500 -0.104 0.000 1.013 70 K HN 0.508 nan 8.250 nan 0.000 0.473 71 H N -0.600 118.051 119.070 -0.698 0.000 2.897 71 H HA 0.308 4.863 4.556 -0.002 0.000 0.347 71 H C 0.273 175.416 175.328 -0.308 0.000 1.068 71 H CA 1.370 57.014 56.048 -0.674 0.000 1.426 71 H CB 0.458 30.080 29.762 -0.234 0.000 1.410 71 H HN 0.714 nan 8.280 nan 0.000 0.597 72 G N 1.620 109.924 108.800 -0.827 0.000 2.749 72 G HA2 0.504 4.463 3.960 -0.002 0.000 0.300 72 G HA3 0.504 4.463 3.960 -0.002 0.000 0.300 72 G C -0.489 174.141 174.900 -0.449 0.000 1.352 72 G CA -0.494 44.322 45.100 -0.473 0.000 0.789 72 G HN 0.886 nan 8.290 nan 0.000 0.509 73 G N -0.858 107.820 108.800 -0.203 0.000 2.502 73 G HA2 0.589 4.547 3.960 -0.002 0.000 0.305 73 G HA3 0.589 4.547 3.960 -0.002 0.000 0.305 73 G C -0.962 173.898 174.900 -0.066 0.000 1.190 73 G CA -0.974 44.067 45.100 -0.099 0.000 0.933 73 G HN 0.353 nan 8.290 nan 0.000 0.503 74 P HA -0.071 nan 4.420 nan 0.000 0.219 74 P C 1.031 178.336 177.300 0.009 0.000 1.146 74 P CA 0.994 64.104 63.100 0.016 0.000 0.808 74 P CB 0.366 32.098 31.700 0.054 0.000 0.779 75 K N -0.467 119.934 120.400 0.000 0.000 2.404 75 K HA 0.117 4.436 4.320 -0.002 0.000 0.194 75 K C 0.298 176.891 176.600 -0.013 0.000 1.023 75 K CA 0.115 56.403 56.287 0.001 0.000 1.094 75 K CB -0.153 32.350 32.500 0.005 0.000 0.841 75 K HN 0.231 nan 8.250 nan 0.000 0.523 76 D N 1.556 121.937 120.400 -0.032 0.000 2.345 76 D HA 0.023 4.662 4.640 -0.002 0.000 0.247 76 D C 1.099 177.374 176.300 -0.041 0.000 1.108 76 D CA 0.116 54.090 54.000 -0.044 0.000 0.894 76 D CB 1.171 41.926 40.800 -0.075 0.000 1.203 76 D HN 0.049 nan 8.370 nan 0.000 0.430 77 E N 0.719 120.898 120.200 -0.034 0.000 2.106 77 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 77 E C 0.279 176.853 176.600 -0.045 0.000 0.984 77 E CA 0.730 57.114 56.400 -0.028 0.000 0.806 77 E CB 0.234 29.922 29.700 -0.021 0.000 0.750 77 E HN 0.325 nan 8.360 nan 0.000 0.458 78 E N 1.165 121.327 120.200 -0.064 0.000 2.044 78 E HA 0.110 4.459 4.350 -0.002 0.000 0.282 78 E C -0.706 175.803 176.600 -0.152 0.000 1.031 78 E CA -0.253 56.091 56.400 -0.093 0.000 0.824 78 E CB 0.186 29.834 29.700 -0.085 0.000 1.076 78 E HN 0.101 nan 8.360 nan 0.000 0.395 79 R N 1.981 122.378 120.500 -0.172 0.000 2.728 79 R HA 0.422 4.760 4.340 -0.002 0.000 0.274 79 R C -0.960 175.225 176.300 -0.193 0.000 1.030 79 R CA -0.971 54.976 56.100 -0.255 0.000 0.876 79 R CB 0.586 30.779 30.300 -0.177 0.000 1.259 79 R HN 0.397 nan 8.270 nan 0.000 0.468 80 H N -0.362 118.646 119.070 -0.103 0.000 2.551 80 H HA 0.152 4.707 4.556 -0.002 0.000 0.358 80 H C 1.016 176.258 175.328 -0.143 0.000 1.151 80 H CA -0.641 55.338 56.048 -0.115 0.000 1.374 80 H CB 1.786 31.535 29.762 -0.022 0.000 1.473 80 H HN 0.279 nan 8.280 nan 0.000 0.574 81 V N 2.308 122.141 119.914 -0.135 0.000 2.469 81 V HA -0.199 3.920 4.120 -0.002 0.000 0.251 81 V C 2.210 178.309 176.094 0.009 0.000 1.064 81 V CA 2.346 64.525 62.300 -0.201 0.000 1.066 81 V CB -0.642 30.819 31.823 -0.602 0.000 0.667 81 V HN 1.064 nan 8.190 nan 0.000 0.461 82 G N -0.738 108.105 108.800 0.071 0.000 2.920 82 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.208 82 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.208 82 G C 0.214 175.184 174.900 0.117 0.000 1.159 82 G CA -0.108 45.077 45.100 0.143 0.000 0.784 82 G HN 0.472 nan 8.290 nan 0.000 0.535 83 D N 1.430 121.900 120.400 0.117 0.000 2.441 83 D HA 0.227 4.866 4.640 -0.002 0.000 0.243 83 D C 0.920 177.310 176.300 0.151 0.000 1.257 83 D CA 0.207 54.297 54.000 0.149 0.000 1.027 83 D CB 0.695 41.497 40.800 0.003 0.000 1.084 83 D HN 0.179 nan 8.370 nan 0.000 0.514 84 L N 1.207 122.543 121.223 0.189 0.000 2.642 84 L HA 0.456 4.795 4.340 -0.002 0.000 0.229 84 L C 1.494 178.497 176.870 0.222 0.000 1.179 84 L CA -1.006 53.950 54.840 0.192 0.000 0.834 84 L CB 0.461 42.639 42.059 0.199 0.000 1.515 84 L HN 0.222 nan 8.230 nan 0.000 0.512 85 R N -0.266 120.376 120.500 0.236 0.000 2.606 85 R HA 0.315 4.654 4.340 -0.002 0.000 0.249 85 R C -0.598 175.800 176.300 0.163 0.000 1.127 85 R CA -0.872 55.330 56.100 0.170 0.000 1.133 85 R CB 0.262 30.628 30.300 0.111 0.000 1.243 85 R HN 0.411 nan 8.270 nan 0.000 0.558 86 N N 0.674 119.433 118.700 0.099 0.000 2.513 86 N HA 0.086 4.824 4.740 -0.002 0.000 0.268 86 N C -0.141 175.363 175.510 -0.009 0.000 1.180 86 N CA -0.068 53.019 53.050 0.063 0.000 0.948 86 N CB 1.425 39.939 38.487 0.046 0.000 1.083 86 N HN 0.455 nan 8.380 nan 0.000 0.455 87 V N -0.061 119.809 119.914 -0.073 0.000 2.716 87 V HA 0.583 4.701 4.120 -0.002 0.000 0.304 87 V C 0.367 176.443 176.094 -0.031 0.000 1.053 87 V CA -0.550 61.651 62.300 -0.166 0.000 0.984 87 V CB 1.608 33.164 31.823 -0.445 0.000 1.021 87 V HN 0.475 nan 8.190 nan 0.000 0.467 88 T N 3.363 117.897 114.554 -0.033 0.000 2.771 88 T HA 0.752 5.101 4.350 -0.002 0.000 0.281 88 T C -0.020 174.698 174.700 0.029 0.000 0.982 88 T CA 0.135 62.245 62.100 0.017 0.000 0.978 88 T CB 1.220 70.085 68.868 -0.004 0.000 0.930 88 T HN 1.327 nan 8.240 nan 0.000 0.447 89 A N 3.096 125.973 122.820 0.096 0.000 2.304 89 A HA 0.628 4.947 4.320 -0.002 0.000 0.323 89 A C 0.045 177.658 177.584 0.048 0.000 1.195 89 A CA -0.720 51.354 52.037 0.062 0.000 0.826 89 A CB 0.671 19.725 19.000 0.089 0.000 1.184 89 A HN 0.734 nan 8.150 nan 0.000 0.496 90 D N 0.733 121.144 120.400 0.019 0.000 2.414 90 D HA 0.124 4.763 4.640 -0.002 0.000 0.259 90 D C 1.196 177.507 176.300 0.018 0.000 1.269 90 D CA -0.398 53.611 54.000 0.015 0.000 1.028 90 D CB 0.688 41.491 40.800 0.004 0.000 1.093 90 D HN 0.361 nan 8.370 nan 0.000 0.545 91 K N 0.187 120.594 120.400 0.013 0.000 2.074 91 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 91 K C 1.071 177.677 176.600 0.010 0.000 1.048 91 K CA 1.503 57.798 56.287 0.013 0.000 0.926 91 K CB -0.544 31.961 32.500 0.008 0.000 0.713 91 K HN 0.522 nan 8.250 nan 0.000 0.444 92 D N -1.261 119.142 120.400 0.005 0.000 2.378 92 D HA -0.014 4.624 4.640 -0.002 0.000 0.227 92 D C 1.027 177.325 176.300 -0.004 0.000 1.012 92 D CA 0.941 54.941 54.000 0.000 0.000 0.905 92 D CB -0.381 40.418 40.800 -0.003 0.000 0.895 92 D HN 0.295 nan 8.370 nan 0.000 0.532 93 G N -0.867 107.933 108.800 -0.000 0.000 2.148 93 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 93 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 93 G C 0.061 174.940 174.900 -0.035 0.000 0.981 93 G CA 0.344 45.437 45.100 -0.012 0.000 0.670 93 G HN 0.425 nan 8.290 nan 0.000 0.528 94 V N 0.514 120.412 119.914 -0.027 0.000 2.435 94 V HA 0.793 4.912 4.120 -0.002 0.000 0.290 94 V C 0.511 176.580 176.094 -0.041 0.000 1.030 94 V CA -0.171 62.106 62.300 -0.038 0.000 0.881 94 V CB 1.735 33.543 31.823 -0.026 0.000 0.983 94 V HN 1.149 nan 8.190 nan 0.000 0.445 95 A N 3.462 126.242 122.820 -0.066 0.000 2.285 95 A HA 0.629 4.948 4.320 -0.002 0.000 0.310 95 A C -0.612 176.924 177.584 -0.081 0.000 1.266 95 A CA -0.634 51.355 52.037 -0.079 0.000 0.832 95 A CB 0.347 19.272 19.000 -0.124 0.000 1.163 95 A HN 0.748 nan 8.150 nan 0.000 0.499 96 D N 2.195 122.562 120.400 -0.055 0.000 2.280 96 D HA 0.381 5.020 4.640 -0.002 0.000 0.243 96 D C -0.372 175.898 176.300 -0.049 0.000 1.129 96 D CA 0.248 54.227 54.000 -0.034 0.000 0.848 96 D CB 1.804 42.598 40.800 -0.010 0.000 1.107 96 D HN 0.187 nan 8.370 nan 0.000 0.471 97 V N 1.805 121.690 119.914 -0.049 0.000 2.435 97 V HA 0.482 4.601 4.120 -0.002 0.000 0.290 97 V C 0.267 176.395 176.094 0.057 0.000 1.030 97 V CA -0.391 61.870 62.300 -0.064 0.000 0.881 97 V CB 1.693 33.418 31.823 -0.163 0.000 0.983 97 V HN 0.524 nan 8.190 nan 0.000 0.445 98 S N 6.050 121.784 115.700 0.056 0.000 2.446 98 S HA 0.639 5.108 4.470 -0.002 0.000 0.230 98 S C -0.920 173.728 174.600 0.080 0.000 1.051 98 S CA -0.561 57.705 58.200 0.109 0.000 1.113 98 S CB 0.231 63.467 63.200 0.060 0.000 1.184 98 S HN 0.740 nan 8.310 nan 0.000 0.435 99 I N 0.528 121.169 120.570 0.117 0.000 3.174 99 I HA 0.767 4.936 4.170 -0.002 0.000 0.313 99 I C -1.060 175.130 176.117 0.121 0.000 1.155 99 I CA -1.041 60.320 61.300 0.102 0.000 0.977 99 I CB 2.202 40.271 38.000 0.114 0.000 1.248 99 I HN 0.523 nan 8.210 nan 0.000 0.453 100 E N 1.536 121.797 120.200 0.102 0.000 2.234 100 E HA 0.435 4.784 4.350 -0.002 0.000 0.266 100 E C -1.993 174.673 176.600 0.109 0.000 0.877 100 E CA -0.475 55.989 56.400 0.106 0.000 0.758 100 E CB 2.240 31.985 29.700 0.074 0.000 1.170 100 E HN 0.753 nan 8.360 nan 0.000 0.415 101 D N 1.738 122.215 120.400 0.128 0.000 2.646 101 D HA 0.288 4.927 4.640 -0.002 0.000 0.245 101 D C -0.293 176.076 176.300 0.115 0.000 1.099 101 D CA -0.458 53.616 54.000 0.123 0.000 0.849 101 D CB 1.942 42.832 40.800 0.150 0.000 1.448 101 D HN 0.249 nan 8.370 nan 0.000 0.489 102 S N 1.210 116.966 115.700 0.094 0.000 2.524 102 S HA 0.037 4.505 4.470 -0.002 0.000 0.216 102 S C 1.500 176.158 174.600 0.097 0.000 0.987 102 S CA -0.099 58.150 58.200 0.082 0.000 0.909 102 S CB 0.416 63.651 63.200 0.059 0.000 0.781 102 S HN 0.427 nan 8.310 nan 0.000 0.521 103 V N 2.268 122.257 119.914 0.125 0.000 2.672 103 V HA 0.210 4.329 4.120 -0.002 0.000 0.242 103 V C 1.103 177.356 176.094 0.265 0.000 1.059 103 V CA 0.325 62.736 62.300 0.186 0.000 1.081 103 V CB -0.450 31.459 31.823 0.143 0.000 0.752 103 V HN 0.502 nan 8.190 nan 0.000 0.472 104 I N 0.374 121.067 120.570 0.205 0.000 3.269 104 I HA 0.547 4.716 4.170 -0.002 0.000 0.287 104 I C 0.220 176.453 176.117 0.192 0.000 1.152 104 I CA 0.195 61.629 61.300 0.223 0.000 1.263 104 I CB 0.803 38.919 38.000 0.194 0.000 1.439 104 I HN 0.310 nan 8.210 nan 0.000 0.637 105 S N 2.205 118.007 115.700 0.169 0.000 2.611 105 S HA 0.465 4.934 4.470 -0.002 0.000 0.268 105 S C -0.410 174.230 174.600 0.068 0.000 1.156 105 S CA -0.976 57.293 58.200 0.114 0.000 0.817 105 S CB 1.282 64.538 63.200 0.092 0.000 1.122 105 S HN 0.694 nan 8.310 nan 0.000 0.466 106 L N 1.423 122.673 121.223 0.045 0.000 2.769 106 L HA 0.402 4.740 4.340 -0.002 0.000 0.240 106 L C 0.334 177.211 176.870 0.011 0.000 1.163 106 L CA 0.022 54.864 54.840 0.003 0.000 0.962 106 L CB 0.045 42.110 42.059 0.010 0.000 1.258 106 L HN 0.872 nan 8.230 nan 0.000 0.513 107 S N -1.847 113.871 115.700 0.031 0.000 2.570 107 S HA 0.846 5.315 4.470 -0.002 0.000 0.270 107 S C -0.014 174.608 174.600 0.037 0.000 1.149 107 S CA -0.181 58.035 58.200 0.027 0.000 0.837 107 S CB 2.449 65.662 63.200 0.021 0.000 1.124 107 S HN 0.307 nan 8.310 nan 0.000 0.465 108 G N 1.748 110.568 108.800 0.034 0.000 2.525 108 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 108 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 108 G C -0.162 174.786 174.900 0.079 0.000 1.238 108 G CA 0.598 45.720 45.100 0.036 0.000 0.926 108 G HN 0.777 nan 8.290 nan 0.000 0.574 109 D N -0.113 120.336 120.400 0.082 0.000 2.183 109 D HA 0.057 4.696 4.640 -0.002 0.000 0.203 109 D C 1.675 178.194 176.300 0.365 0.000 0.969 109 D CA 1.612 55.719 54.000 0.178 0.000 0.842 109 D CB -0.255 40.636 40.800 0.151 0.000 0.957 109 D HN 0.678 nan 8.370 nan 0.000 0.484 110 H N -0.739 118.393 119.070 0.103 0.000 2.507 110 H HA 0.230 4.785 4.556 -0.002 0.000 0.294 110 H C 0.229 175.709 175.328 0.252 0.000 1.064 110 H CA -0.816 55.340 56.048 0.179 0.000 1.138 110 H CB 0.250 30.067 29.762 0.091 0.000 1.515 110 H HN 0.048 nan 8.280 nan 0.000 0.547 111 C N 2.486 121.945 119.300 0.266 0.000 2.596 111 C HA 0.003 4.462 4.460 -0.002 0.000 0.414 111 C C 2.012 176.992 174.990 -0.016 0.000 1.396 111 C CA -0.146 58.933 59.018 0.102 0.000 1.698 111 C CB -1.314 26.452 27.740 0.044 0.000 2.572 111 C HN 0.705 nan 8.230 nan 0.000 0.604 112 I N 4.324 124.817 120.570 -0.129 0.000 4.018 112 I HA 0.362 4.531 4.170 -0.002 0.000 0.337 112 I C 0.466 176.373 176.117 -0.350 0.000 1.327 112 I CA -0.209 60.895 61.300 -0.327 0.000 1.100 112 I CB -0.360 37.463 38.000 -0.295 0.000 1.025 112 I HN 0.480 nan 8.210 nan 0.000 0.396 113 I N 3.610 124.027 120.570 -0.254 0.000 2.683 113 I HA 0.166 4.334 4.170 -0.002 0.000 0.286 113 I C 1.480 177.483 176.117 -0.189 0.000 1.175 113 I CA 1.359 62.528 61.300 -0.218 0.000 1.429 113 I CB 0.520 38.435 38.000 -0.142 0.000 1.371 113 I HN 0.555 nan 8.210 nan 0.000 0.569 114 G N 4.876 113.573 108.800 -0.172 0.000 2.176 114 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 114 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 114 G C 0.427 175.237 174.900 -0.150 0.000 0.979 114 G CA -0.438 44.584 45.100 -0.130 0.000 0.641 114 G HN 0.528 nan 8.290 nan 0.000 0.530 115 R N 0.229 120.591 120.500 -0.230 0.000 2.705 115 R HA 0.724 5.063 4.340 -0.002 0.000 0.246 115 R C 0.431 176.631 176.300 -0.167 0.000 1.142 115 R CA 0.288 56.240 56.100 -0.247 0.000 1.114 115 R CB 0.250 30.277 30.300 -0.454 0.000 1.256 115 R HN 0.469 nan 8.270 nan 0.000 0.536 116 T N -1.366 113.120 114.554 -0.113 0.000 2.895 116 T HA 0.508 4.857 4.350 -0.002 0.000 0.283 116 T C -0.280 174.389 174.700 -0.052 0.000 1.014 116 T CA -0.863 61.194 62.100 -0.071 0.000 1.037 116 T CB 1.234 70.073 68.868 -0.048 0.000 1.006 116 T HN 0.259 nan 8.240 nan 0.000 0.468 117 L N 2.896 124.085 121.223 -0.056 0.000 2.307 117 L HA 0.777 5.115 4.340 -0.002 0.000 0.284 117 L C -1.135 175.689 176.870 -0.077 0.000 1.023 117 L CA -0.640 54.161 54.840 -0.065 0.000 0.810 117 L CB 1.421 43.464 42.059 -0.027 0.000 1.231 117 L HN 0.683 nan 8.230 nan 0.000 0.423 118 V N 5.452 125.325 119.914 -0.067 0.000 2.638 118 V HA 0.536 4.655 4.120 -0.002 0.000 0.306 118 V C -0.703 175.393 176.094 0.004 0.000 1.052 118 V CA -0.793 61.442 62.300 -0.109 0.000 0.885 118 V CB 1.941 33.572 31.823 -0.321 0.000 0.999 118 V HN 0.591 nan 8.190 nan 0.000 0.424 119 V N 4.689 124.600 119.914 -0.006 0.000 2.459 119 V HA 0.592 4.711 4.120 -0.002 0.000 0.295 119 V C -0.396 175.655 176.094 -0.071 0.000 1.029 119 V CA -0.197 62.175 62.300 0.119 0.000 0.874 119 V CB 1.430 33.333 31.823 0.132 0.000 0.985 119 V HN 0.917 nan 8.190 nan 0.000 0.438 120 H N 3.539 122.695 119.070 0.143 0.000 2.544 120 H HA 0.298 4.853 4.556 -0.002 0.000 0.342 120 H C 0.592 176.066 175.328 0.244 0.000 1.185 120 H CA 0.055 56.205 56.048 0.170 0.000 1.264 120 H CB 2.014 31.893 29.762 0.195 0.000 1.607 120 H HN 0.845 nan 8.280 nan 0.000 0.550 121 E N 0.552 120.940 120.200 0.314 0.000 2.106 121 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 121 E C -0.193 176.558 176.600 0.252 0.000 0.984 121 E CA 1.051 57.623 56.400 0.287 0.000 0.806 121 E CB 0.369 30.172 29.700 0.173 0.000 0.750 121 E HN 0.262 nan 8.360 nan 0.000 0.458 122 K N -0.392 120.112 120.400 0.173 0.000 2.346 122 K HA 0.508 4.827 4.320 -0.002 0.000 0.238 122 K C -0.736 175.870 176.600 0.010 0.000 1.039 122 K CA -0.547 55.753 56.287 0.021 0.000 0.861 122 K CB 1.302 33.825 32.500 0.039 0.000 1.278 122 K HN 0.080 nan 8.250 nan 0.000 0.460 123 A N 0.844 123.636 122.820 -0.047 0.000 2.445 123 A HA 0.068 4.387 4.320 -0.002 0.000 0.242 123 A C -0.096 177.519 177.584 0.051 0.000 1.075 123 A CA 0.136 52.165 52.037 -0.012 0.000 0.777 123 A CB -0.036 18.946 19.000 -0.029 0.000 1.013 123 A HN 0.577 nan 8.150 nan 0.000 0.493 124 D N 0.793 121.250 120.400 0.095 0.000 2.277 124 D HA 0.184 4.822 4.640 -0.002 0.000 0.249 124 D C 0.148 176.532 176.300 0.141 0.000 1.134 124 D CA -0.253 53.847 54.000 0.165 0.000 0.863 124 D CB 1.090 42.065 40.800 0.291 0.000 1.143 124 D HN 0.519 nan 8.370 nan 0.000 0.458 125 D N 3.635 124.111 120.400 0.127 0.000 2.324 125 D HA -0.053 4.585 4.640 -0.002 0.000 0.235 125 D C 1.129 177.497 176.300 0.113 0.000 1.095 125 D CA -0.135 53.922 54.000 0.095 0.000 0.871 125 D CB -0.647 40.190 40.800 0.062 0.000 0.906 125 D HN 0.545 nan 8.370 nan 0.000 0.522 126 L N -1.180 120.151 121.223 0.181 0.000 3.976 126 L HA -0.257 4.082 4.340 -0.002 0.000 0.418 126 L C 1.378 178.273 176.870 0.043 0.000 1.177 126 L CA 0.309 55.206 54.840 0.095 0.000 0.968 126 L CB -2.279 39.798 42.059 0.031 0.000 1.933 126 L HN 0.437 nan 8.230 nan 0.000 0.976 127 G N -0.904 108.000 108.800 0.172 0.000 2.148 127 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.254 127 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.254 127 G C 0.385 175.306 174.900 0.035 0.000 0.981 127 G CA 0.656 45.813 45.100 0.097 0.000 0.670 127 G HN 0.415 nan 8.290 nan 0.000 0.528 128 K N 0.264 120.686 120.400 0.037 0.000 2.699 128 K HA 0.475 4.793 4.320 -0.002 0.000 0.210 128 K C 1.874 178.486 176.600 0.020 0.000 1.076 128 K CA 0.599 56.897 56.287 0.018 0.000 1.109 128 K CB 0.255 32.762 32.500 0.012 0.000 0.862 128 K HN 0.273 nan 8.250 nan 0.000 0.470 129 G N -0.605 108.210 108.800 0.025 0.000 2.683 129 G HA2 0.150 4.109 3.960 -0.002 0.000 0.213 129 G HA3 0.150 4.109 3.960 -0.002 0.000 0.213 129 G C 0.963 175.869 174.900 0.010 0.000 1.142 129 G CA 0.312 45.423 45.100 0.018 0.000 0.793 129 G HN 0.429 nan 8.290 nan 0.000 0.534 130 G N -0.334 108.470 108.800 0.007 0.000 2.141 130 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.231 130 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.231 130 G C -0.017 174.884 174.900 0.001 0.000 0.984 130 G CA 0.369 45.471 45.100 0.003 0.000 0.660 130 G HN 1.088 nan 8.290 nan 0.000 0.525 131 N N -1.548 117.153 118.700 0.001 0.000 2.571 131 N HA 0.570 5.309 4.740 -0.002 0.000 0.273 131 N C 0.542 176.049 175.510 -0.005 0.000 1.340 131 N CA -0.301 52.748 53.050 -0.002 0.000 0.789 131 N CB 0.900 39.385 38.487 -0.002 0.000 1.514 131 N HN 0.005 nan 8.380 nan 0.000 0.499 132 E N -0.350 119.845 120.200 -0.008 0.000 2.106 132 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 132 E C 0.913 177.501 176.600 -0.020 0.000 0.984 132 E CA 1.122 57.514 56.400 -0.012 0.000 0.806 132 E CB 0.081 29.774 29.700 -0.012 0.000 0.750 132 E HN 0.660 nan 8.360 nan 0.000 0.458 133 E N 0.427 120.612 120.200 -0.025 0.000 2.160 133 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 133 E C 1.903 178.467 176.600 -0.059 0.000 0.991 133 E CA 1.203 57.576 56.400 -0.044 0.000 0.810 133 E CB -0.426 29.252 29.700 -0.037 0.000 0.742 133 E HN 0.139 nan 8.360 nan 0.000 0.466 134 S N -1.020 114.663 115.700 -0.027 0.000 2.383 134 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 134 S C 1.916 176.532 174.600 0.027 0.000 1.030 134 S CA 1.995 60.194 58.200 -0.001 0.000 1.002 134 S CB -0.638 62.576 63.200 0.022 0.000 0.829 134 S HN 0.608 nan 8.310 nan 0.000 0.467 135 T N -1.910 112.649 114.554 0.008 0.000 3.118 135 T HA 0.206 4.555 4.350 -0.002 0.000 0.260 135 T C 1.371 176.081 174.700 0.017 0.000 1.139 135 T CA 0.553 62.663 62.100 0.016 0.000 1.085 135 T CB -0.048 68.815 68.868 -0.007 0.000 0.934 135 T HN 0.409 nan 8.240 nan 0.000 0.518 136 K N 0.650 121.024 120.400 -0.045 0.000 2.312 136 K HA 0.145 4.464 4.320 -0.002 0.000 0.206 136 K C 2.247 178.631 176.600 -0.360 0.000 1.121 136 K CA 1.023 57.252 56.287 -0.097 0.000 0.923 136 K CB 0.492 32.923 32.500 -0.115 0.000 1.162 136 K HN 0.417 nan 8.250 nan 0.000 0.478 137 T N -3.597 110.675 114.554 -0.470 0.000 2.975 137 T HA 0.237 4.586 4.350 -0.002 0.000 0.261 137 T C 1.289 175.586 174.700 -0.671 0.000 0.984 137 T CA 0.445 62.132 62.100 -0.689 0.000 0.911 137 T CB 1.080 69.733 68.868 -0.359 0.000 1.127 137 T HN 0.306 nan 8.240 nan 0.000 0.514 138 G N 2.603 111.096 108.800 -0.512 0.000 2.162 138 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 138 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 138 G C 0.368 175.233 174.900 -0.059 0.000 0.976 138 G CA 0.094 45.086 45.100 -0.182 0.000 0.655 138 G HN 0.678 nan 8.290 nan 0.000 0.533 139 N N -2.027 116.621 118.700 -0.087 0.000 2.735 139 N HA -0.250 4.489 4.740 -0.002 0.000 0.248 139 N C 1.315 176.826 175.510 0.002 0.000 1.083 139 N CA 1.401 54.434 53.050 -0.028 0.000 0.703 139 N CB -1.350 37.134 38.487 -0.005 0.000 1.005 139 N HN 1.552 nan 8.380 nan 0.000 0.550 140 A N -0.202 122.608 122.820 -0.016 0.000 2.208 140 A HA 0.455 4.774 4.320 -0.002 0.000 0.209 140 A C 1.510 179.175 177.584 0.134 0.000 1.161 140 A CA 1.610 53.664 52.037 0.028 0.000 0.782 140 A CB -0.035 18.916 19.000 -0.082 0.000 0.816 140 A HN 1.250 nan 8.150 nan 0.000 0.477 141 G N -0.509 108.374 108.800 0.139 0.000 2.632 141 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.224 141 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.224 141 G C 0.175 175.256 174.900 0.302 0.000 1.341 141 G CA -0.127 45.084 45.100 0.185 0.000 0.880 141 G HN 1.593 nan 8.290 nan 0.000 0.566 142 S N -0.265 115.556 115.700 0.203 0.000 2.573 142 S HA 0.445 4.914 4.470 -0.002 0.000 0.277 142 S C 0.540 175.204 174.600 0.106 0.000 1.346 142 S CA 0.289 58.580 58.200 0.152 0.000 1.034 142 S CB 0.798 64.047 63.200 0.082 0.000 0.879 142 S HN 0.781 nan 8.310 nan 0.000 0.528 143 R N 1.893 122.376 120.500 -0.029 0.000 2.220 143 R HA 0.254 4.593 4.340 -0.002 0.000 0.340 143 R C 0.601 176.815 176.300 -0.143 0.000 1.076 143 R CA -0.277 55.660 56.100 -0.271 0.000 0.920 143 R CB 0.091 30.253 30.300 -0.230 0.000 1.062 143 R HN 0.661 nan 8.270 nan 0.000 0.469 144 L N 1.484 122.628 121.223 -0.131 0.000 2.179 144 L HA 0.128 4.467 4.340 -0.002 0.000 0.208 144 L C 0.844 177.668 176.870 -0.077 0.000 1.096 144 L CA 0.625 55.423 54.840 -0.070 0.000 0.779 144 L CB -0.015 42.014 42.059 -0.050 0.000 0.922 144 L HN 0.646 nan 8.230 nan 0.000 0.443 145 A N -1.087 121.673 122.820 -0.100 0.000 2.599 145 A HA 0.580 4.899 4.320 -0.002 0.000 0.294 145 A C -1.143 176.388 177.584 -0.088 0.000 1.055 145 A CA -0.641 51.350 52.037 -0.077 0.000 0.683 145 A CB 0.975 19.943 19.000 -0.053 0.000 1.278 145 A HN 0.199 nan 8.150 nan 0.000 0.412 146 c N -0.782 117.774 118.600 -0.073 0.000 3.318 146 c HA 1.073 5.642 4.570 -0.002 0.000 0.322 146 c C 0.140 174.202 174.090 -0.046 0.000 1.398 146 c CA -0.201 56.082 56.329 -0.076 0.000 1.339 146 c CB 1.231 43.671 42.510 -0.117 0.000 1.668 146 c HN 2.455 nan 8.230 nan 0.000 0.462 147 G N -0.129 108.647 108.800 -0.040 0.000 2.732 147 G HA2 0.590 4.549 3.960 -0.002 0.000 0.296 147 G HA3 0.590 4.549 3.960 -0.002 0.000 0.296 147 G C -1.607 173.273 174.900 -0.034 0.000 1.448 147 G CA -0.461 44.623 45.100 -0.026 0.000 0.911 147 G HN 1.112 nan 8.290 nan 0.000 0.528 148 V N 1.976 121.868 119.914 -0.036 0.000 2.583 148 V HA 0.266 4.384 4.120 -0.002 0.000 0.287 148 V C 0.658 176.713 176.094 -0.067 0.000 1.051 148 V CA -0.274 61.994 62.300 -0.054 0.000 1.010 148 V CB 1.270 33.066 31.823 -0.046 0.000 0.988 148 V HN 0.547 nan 8.190 nan 0.000 0.478 149 I N 4.459 124.957 120.570 -0.120 0.000 2.379 149 I HA 0.417 4.585 4.170 -0.002 0.000 0.290 149 I C 0.931 176.960 176.117 -0.147 0.000 1.063 149 I CA 0.518 61.714 61.300 -0.175 0.000 1.351 149 I CB 0.590 38.369 38.000 -0.369 0.000 1.410 149 I HN 0.733 nan 8.210 nan 0.000 0.505 150 G N 6.402 115.145 108.800 -0.095 0.000 2.511 150 G HA2 0.686 4.645 3.960 -0.002 0.000 0.318 150 G HA3 0.686 4.645 3.960 -0.002 0.000 0.318 150 G C -0.523 174.344 174.900 -0.056 0.000 1.210 150 G CA -0.853 44.206 45.100 -0.069 0.000 0.969 150 G HN 0.468 nan 8.290 nan 0.000 0.484 151 I N 1.216 121.761 120.570 -0.042 0.000 2.556 151 I HA 0.346 4.515 4.170 -0.002 0.000 0.284 151 I C 1.014 177.127 176.117 -0.006 0.000 1.114 151 I CA 0.028 61.314 61.300 -0.024 0.000 1.418 151 I CB 1.097 39.087 38.000 -0.018 0.000 1.394 151 I HN 0.530 nan 8.210 nan 0.000 0.552 152 A N 0.000 122.825 122.820 0.009 0.000 2.254 152 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 152 A CA 0.000 52.048 52.037 0.018 0.000 0.836 152 A CB 0.000 19.017 19.000 0.028 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486