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 3q8h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 D N 1.715 122.015 120.400 -0.167 0.000 2.781 2 D HA 0.367 5.008 4.640 0.000 0.000 0.254 2 D C -1.226 175.031 176.300 -0.072 0.000 1.213 2 D CA 0.147 54.114 54.000 -0.056 0.000 0.994 2 D CB -0.326 40.456 40.800 -0.030 0.000 1.019 2 D HN 0.213 nan 8.370 nan 0.000 0.514 3 F N 1.640 121.640 119.950 0.084 0.000 2.410 3 F HA 0.438 4.965 4.527 0.000 0.000 0.334 3 F C 1.269 177.110 175.800 0.068 0.000 1.134 3 F CA -0.110 57.937 58.000 0.078 0.000 1.227 3 F CB 0.771 39.798 39.000 0.045 0.000 1.194 3 F HN -0.107 nan 8.300 nan 0.000 0.571 4 R N 3.089 123.723 120.500 0.224 0.000 2.725 4 R HA 0.581 4.921 4.340 0.000 0.000 0.277 4 R C -0.949 175.377 176.300 0.044 0.000 0.987 4 R CA -0.847 55.302 56.100 0.081 0.000 0.901 4 R CB 2.044 32.307 30.300 -0.063 0.000 1.207 4 R HN 0.760 nan 8.270 nan 0.000 0.463 5 I N -2.048 118.531 120.570 0.016 0.000 2.648 5 I HA 0.905 5.075 4.170 0.000 0.000 0.304 5 I C -0.016 176.086 176.117 -0.024 0.000 1.009 5 I CA -0.925 60.376 61.300 0.001 0.000 1.114 5 I CB 2.455 40.460 38.000 0.009 0.000 1.293 5 I HN 0.539 nan 8.210 nan 0.000 0.449 6 G N 3.502 112.289 108.800 -0.022 0.000 2.619 6 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 6 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 6 G C -1.673 173.227 174.900 0.000 0.000 1.334 6 G CA -0.585 44.504 45.100 -0.019 0.000 0.934 6 G HN 0.859 nan 8.290 nan 0.000 0.476 7 Q N -0.690 119.119 119.800 0.016 0.000 2.416 7 Q HA 0.797 5.137 4.340 0.000 0.000 0.281 7 Q C -0.490 175.544 176.000 0.056 0.000 1.067 7 Q CA -0.889 54.934 55.803 0.032 0.000 0.809 7 Q CB 2.016 30.773 28.738 0.032 0.000 1.418 7 Q HN 1.111 nan 8.270 nan 0.000 0.411 8 G N 0.324 109.171 108.800 0.077 0.000 2.659 8 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 8 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 8 G C -2.382 172.620 174.900 0.169 0.000 1.369 8 G CA -0.826 44.340 45.100 0.111 0.000 0.937 8 G HN 0.633 nan 8.290 nan 0.000 0.485 9 Y N 0.849 121.175 120.300 0.043 0.000 2.492 9 Y HA 0.651 5.201 4.550 -0.000 0.000 0.346 9 Y C -1.656 174.278 175.900 0.056 0.000 0.997 9 Y CA -0.797 57.328 58.100 0.042 0.000 1.025 9 Y CB 2.762 41.242 38.460 0.032 0.000 1.263 9 Y HN 0.658 nan 8.280 nan 0.000 0.454 10 D N 3.090 123.101 120.400 -0.648 0.000 2.609 10 D HA 0.592 5.232 4.640 0.000 0.000 0.239 10 D C -2.040 173.817 176.300 -0.738 0.000 1.229 10 D CA -0.265 53.413 54.000 -0.537 0.000 0.808 10 D CB 2.657 43.407 40.800 -0.083 0.000 1.448 10 D HN 0.542 nan 8.370 nan 0.000 0.433 11 V N 2.616 122.209 119.914 -0.535 0.000 2.932 11 V HA 0.568 4.688 4.120 0.000 0.000 0.307 11 V C -1.800 174.035 176.094 -0.432 0.000 1.147 11 V CA -0.324 61.778 62.300 -0.331 0.000 0.951 11 V CB 2.100 33.830 31.823 -0.156 0.000 1.031 11 V HN 0.720 nan 8.190 nan 0.000 0.426 12 H N 3.580 122.643 119.070 -0.012 0.000 2.895 12 H HA 0.458 5.014 4.556 0.000 0.000 0.373 12 H C -0.936 174.396 175.328 0.008 0.000 1.174 12 H CA -0.634 55.416 56.048 0.003 0.000 1.144 12 H CB 2.277 32.040 29.762 0.002 0.000 1.793 12 H HN 0.683 nan 8.280 nan 0.000 0.551 13 Q N 1.351 121.221 119.800 0.116 0.000 2.373 13 Q HA 0.247 4.588 4.340 0.000 0.000 0.255 13 Q C -0.214 175.839 176.000 0.087 0.000 0.980 13 Q CA -0.118 55.729 55.803 0.073 0.000 0.882 13 Q CB 1.450 30.209 28.738 0.035 0.000 1.249 13 Q HN 0.292 nan 8.270 nan 0.000 0.438 14 L N 3.234 124.508 121.223 0.085 0.000 2.280 14 L HA 0.439 4.780 4.340 0.000 0.000 0.287 14 L C -0.678 176.238 176.870 0.076 0.000 1.023 14 L CA -0.757 54.139 54.840 0.094 0.000 0.819 14 L CB 1.287 43.421 42.059 0.125 0.000 1.212 14 L HN 0.453 nan 8.230 nan 0.000 0.420 15 V N 2.457 122.405 119.914 0.057 0.000 2.876 15 V HA 0.670 4.790 4.120 0.000 0.000 0.312 15 V C -2.692 173.410 176.094 0.013 0.000 1.085 15 V CA -2.649 59.669 62.300 0.031 0.000 0.945 15 V CB 1.752 33.586 31.823 0.019 0.000 1.017 15 V HN 0.473 nan 8.190 nan 0.000 0.428 16 P HA 0.400 nan 4.420 nan 0.000 0.266 16 P C 0.937 178.227 177.300 -0.016 0.000 1.195 16 P CA 1.850 64.933 63.100 -0.028 0.000 0.768 16 P CB 0.846 32.526 31.700 -0.034 0.000 0.838 17 G N 1.184 109.973 108.800 -0.019 0.000 2.231 17 G HA2 -0.139 3.821 3.960 0.000 0.000 0.206 17 G HA3 -0.139 3.821 3.960 0.000 0.000 0.206 17 G C 0.070 174.964 174.900 -0.010 0.000 0.996 17 G CA -0.506 44.586 45.100 -0.014 0.000 0.645 17 G HN 0.512 nan 8.290 nan 0.000 0.498 18 R N 0.374 120.871 120.500 -0.006 0.000 2.807 18 R HA 0.595 4.935 4.340 0.000 0.000 0.276 18 R C -2.929 173.372 176.300 0.000 0.000 0.979 18 R CA -1.815 54.281 56.100 -0.006 0.000 0.928 18 R CB 1.576 31.871 30.300 -0.009 0.000 1.191 18 R HN 0.066 nan 8.270 nan 0.000 0.471 19 P HA 0.165 nan 4.420 nan 0.000 0.277 19 P C -0.650 176.648 177.300 -0.005 0.000 1.240 19 P CA -0.683 62.415 63.100 -0.003 0.000 0.798 19 P CB 0.542 32.233 31.700 -0.015 0.000 0.979 20 L N 3.838 125.066 121.223 0.007 0.000 2.261 20 L HA 0.412 4.752 4.340 0.000 0.000 0.289 20 L C -0.903 175.927 176.870 -0.067 0.000 1.059 20 L CA 0.150 54.982 54.840 -0.013 0.000 0.816 20 L CB -0.621 41.452 42.059 0.023 0.000 1.191 20 L HN 0.229 nan 8.230 nan 0.000 0.431 21 I N 6.766 127.286 120.570 -0.084 0.000 2.439 21 I HA 0.444 4.615 4.170 0.000 0.000 0.285 21 I C -0.752 175.294 176.117 -0.119 0.000 1.021 21 I CA -0.303 60.937 61.300 -0.101 0.000 1.091 21 I CB 1.504 39.450 38.000 -0.090 0.000 1.242 21 I HN 0.469 nan 8.210 nan 0.000 0.439 22 I N 4.854 125.353 120.570 -0.118 0.000 2.534 22 I HA 0.411 4.581 4.170 0.000 0.000 0.288 22 I C 0.803 176.868 176.117 -0.088 0.000 1.077 22 I CA -0.624 60.609 61.300 -0.110 0.000 1.051 22 I CB 2.051 39.989 38.000 -0.104 0.000 1.234 22 I HN 0.812 nan 8.210 nan 0.000 0.425 23 G N 3.951 112.702 108.800 -0.081 0.000 2.225 23 G HA2 -0.111 3.849 3.960 0.000 0.000 0.267 23 G HA3 -0.111 3.849 3.960 0.000 0.000 0.267 23 G C 1.005 175.876 174.900 -0.049 0.000 1.024 23 G CA 0.646 45.712 45.100 -0.056 0.000 0.784 23 G HN 1.680 nan 8.290 nan 0.000 0.507 24 G N -3.226 105.537 108.800 -0.061 0.000 2.179 24 G HA2 -0.055 3.905 3.960 0.000 0.000 0.260 24 G HA3 -0.055 3.905 3.960 0.000 0.000 0.260 24 G C 0.404 175.276 174.900 -0.048 0.000 0.977 24 G CA 0.591 45.662 45.100 -0.049 0.000 0.641 24 G HN 1.689 nan 8.290 nan 0.000 0.533 25 V N 1.830 121.709 119.914 -0.059 0.000 2.394 25 V HA 0.543 4.663 4.120 0.000 0.000 0.282 25 V C 0.715 176.745 176.094 -0.106 0.000 1.031 25 V CA -0.093 62.167 62.300 -0.067 0.000 0.881 25 V CB 1.579 33.366 31.823 -0.061 0.000 0.982 25 V HN 0.252 nan 8.190 nan 0.000 0.451 26 T N 7.008 121.510 114.554 -0.087 0.000 2.761 26 T HA 0.513 4.863 4.350 0.000 0.000 0.296 26 T C -0.091 174.518 174.700 -0.151 0.000 0.934 26 T CA 0.284 62.327 62.100 -0.094 0.000 1.091 26 T CB -0.051 68.786 68.868 -0.051 0.000 0.896 26 T HN 0.385 nan 8.240 nan 0.000 0.515 27 I N 6.192 126.646 120.570 -0.194 0.000 2.378 27 I HA 0.320 4.491 4.170 0.000 0.000 0.291 27 I C -2.168 173.898 176.117 -0.084 0.000 0.992 27 I CA -2.813 58.308 61.300 -0.299 0.000 1.154 27 I CB 1.881 39.613 38.000 -0.447 0.000 1.315 27 I HN 0.339 nan 8.210 nan 0.000 0.448 28 P HA 0.156 nan 4.420 nan 0.000 0.267 28 P C -1.361 176.051 177.300 0.187 0.000 1.209 28 P CA 0.260 63.404 63.100 0.073 0.000 0.763 28 P CB 0.223 31.969 31.700 0.077 0.000 0.816 29 Y N 1.044 121.331 120.300 -0.022 0.000 2.638 29 Y HA 0.033 4.583 4.550 -0.000 0.000 0.334 29 Y C 0.966 176.858 175.900 -0.013 0.000 1.182 29 Y CA -0.827 57.264 58.100 -0.015 0.000 1.102 29 Y CB 1.268 39.714 38.460 -0.024 0.000 1.343 29 Y HN 0.387 nan 8.280 nan 0.000 0.463 30 E N 2.386 122.258 120.200 -0.546 0.000 2.338 30 E HA 0.009 4.359 4.350 0.000 0.000 0.197 30 E C -0.230 176.219 176.600 -0.252 0.000 1.007 30 E CA 0.957 57.139 56.400 -0.363 0.000 0.849 30 E CB 0.552 30.016 29.700 -0.393 0.000 0.774 30 E HN 0.539 nan 8.360 nan 0.000 0.506 31 R N -0.714 119.645 120.500 -0.235 0.000 2.836 31 R HA 0.684 5.025 4.340 0.000 0.000 0.269 31 R C -0.292 176.104 176.300 0.159 0.000 1.010 31 R CA -0.370 55.727 56.100 -0.005 0.000 0.930 31 R CB 2.318 32.629 30.300 0.019 0.000 1.218 31 R HN 0.106 nan 8.270 nan 0.000 0.473 32 G N 0.597 109.453 108.800 0.094 0.000 2.708 32 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 32 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 32 G C -1.398 173.525 174.900 0.039 0.000 1.416 32 G CA -0.832 44.309 45.100 0.067 0.000 0.829 32 G HN 0.256 nan 8.290 nan 0.000 0.480 33 L N -0.079 121.144 121.223 -0.000 0.000 2.334 33 L HA 0.715 5.056 4.340 0.000 0.000 0.277 33 L C 0.514 177.354 176.870 -0.049 0.000 1.075 33 L CA -0.730 54.101 54.840 -0.015 0.000 0.804 33 L CB 1.260 43.285 42.059 -0.056 0.000 1.174 33 L HN 0.601 nan 8.230 nan 0.000 0.438 34 L N 1.682 122.900 121.223 -0.009 0.000 2.322 34 L HA 1.065 5.405 4.340 0.000 0.000 0.281 34 L C 0.429 177.304 176.870 0.009 0.000 1.014 34 L CA 0.175 55.008 54.840 -0.012 0.000 0.815 34 L CB 0.838 42.908 42.059 0.019 0.000 1.247 34 L HN 0.866 nan 8.230 nan 0.000 0.421 35 G N -0.383 108.391 108.800 -0.044 0.000 2.368 35 G HA2 0.312 4.272 3.960 0.000 0.000 0.269 35 G HA3 0.312 4.272 3.960 0.000 0.000 0.269 35 G C -0.865 174.023 174.900 -0.020 0.000 1.291 35 G CA -0.558 44.541 45.100 -0.002 0.000 0.903 35 G HN 1.131 nan 8.290 nan 0.000 0.483 36 H N 0.962 120.147 119.070 0.192 0.000 2.897 36 H HA 0.491 5.047 4.556 0.000 0.000 0.347 36 H C 1.513 176.923 175.328 0.137 0.000 1.068 36 H CA 1.732 57.868 56.048 0.145 0.000 1.426 36 H CB 0.694 30.532 29.762 0.128 0.000 1.410 36 H HN 1.792 nan 8.280 nan 0.000 0.597 37 S N 2.225 118.058 115.700 0.221 0.000 3.736 37 S HA -0.300 4.171 4.470 0.000 0.000 0.627 37 S C 1.200 175.848 174.600 0.080 0.000 2.426 37 S CA 1.727 60.019 58.200 0.153 0.000 4.022 37 S CB -1.232 62.094 63.200 0.211 0.000 0.237 37 S HN 0.816 nan 8.310 nan 0.000 0.967 38 D N 0.752 121.181 120.400 0.047 0.000 2.319 38 D HA 0.528 5.168 4.640 0.000 0.000 0.230 38 D C 0.936 177.155 176.300 -0.134 0.000 1.094 38 D CA 1.441 55.420 54.000 -0.035 0.000 0.856 38 D CB -0.626 40.152 40.800 -0.038 0.000 0.915 38 D HN 2.163 nan 8.370 nan 0.000 0.517 39 A N 0.332 123.042 122.820 -0.182 0.000 2.860 39 A HA -0.251 4.069 4.320 0.000 0.000 0.267 39 A C 0.499 177.727 177.584 -0.594 0.000 1.421 39 A CA 0.749 52.451 52.037 -0.557 0.000 0.831 39 A CB -2.367 16.294 19.000 -0.565 0.000 1.041 39 A HN 0.413 nan 8.150 nan 0.000 0.623 40 D N 0.252 120.309 120.400 -0.572 0.000 2.385 40 D HA 0.236 4.877 4.640 0.000 0.000 0.260 40 D C 1.241 177.183 176.300 -0.597 0.000 1.326 40 D CA 0.954 54.671 54.000 -0.472 0.000 1.023 40 D CB 0.678 41.287 40.800 -0.318 0.000 1.083 40 D HN 0.443 nan 8.370 nan 0.000 0.517 41 V N 5.146 124.896 119.914 -0.273 0.000 2.490 41 V HA -0.224 3.896 4.120 0.000 0.000 0.250 41 V C 2.099 178.148 176.094 -0.075 0.000 1.061 41 V CA 1.409 63.675 62.300 -0.057 0.000 1.064 41 V CB -0.202 31.660 31.823 0.064 0.000 0.670 41 V HN 0.539 nan 8.190 nan 0.000 0.461 42 L N -0.488 120.677 121.223 -0.098 0.000 2.044 42 L HA -0.003 4.337 4.340 0.000 0.000 0.205 42 L C 2.141 178.990 176.870 -0.036 0.000 1.075 42 L CA 1.932 56.739 54.840 -0.056 0.000 0.747 42 L CB -0.509 41.517 42.059 -0.056 0.000 0.903 42 L HN 0.261 nan 8.230 nan 0.000 0.435 43 L N -1.106 120.078 121.223 -0.065 0.000 2.083 43 L HA -0.225 4.115 4.340 0.000 0.000 0.209 43 L C 2.544 179.480 176.870 0.109 0.000 1.083 43 L CA 1.482 56.318 54.840 -0.006 0.000 0.752 43 L CB -0.989 41.057 42.059 -0.021 0.000 0.899 43 L HN 0.447 nan 8.230 nan 0.000 0.433 44 H N -0.303 118.781 119.070 0.023 0.000 2.319 44 H HA -0.153 4.403 4.556 0.000 0.000 0.299 44 H C 2.379 177.732 175.328 0.042 0.000 1.092 44 H CA 0.816 56.899 56.048 0.058 0.000 1.302 44 H CB 0.087 29.920 29.762 0.119 0.000 1.373 44 H HN 0.401 nan 8.280 nan 0.000 0.497 45 A N 1.101 124.009 122.820 0.147 0.000 1.902 45 A HA -0.141 4.180 4.320 0.000 0.000 0.217 45 A C 2.405 180.021 177.584 0.054 0.000 1.181 45 A CA 1.284 53.369 52.037 0.080 0.000 0.623 45 A CB -0.647 18.369 19.000 0.027 0.000 0.818 45 A HN 0.303 nan 8.150 nan 0.000 0.443 46 I N -0.584 120.005 120.570 0.031 0.000 2.226 46 I HA -0.221 3.950 4.170 0.000 0.000 0.245 46 I C 2.605 178.696 176.117 -0.043 0.000 1.100 46 I CA 1.696 62.992 61.300 -0.007 0.000 1.374 46 I CB -0.621 37.367 38.000 -0.019 0.000 1.057 46 I HN 0.254 nan 8.210 nan 0.000 0.413 47 T N 0.008 114.542 114.554 -0.034 0.000 2.684 47 T HA -0.226 4.124 4.350 0.000 0.000 0.267 47 T C 1.589 176.223 174.700 -0.110 0.000 1.036 47 T CA 1.769 63.791 62.100 -0.130 0.000 1.148 47 T CB -0.321 68.543 68.868 -0.007 0.000 0.863 47 T HN 0.285 nan 8.240 nan 0.000 0.436 48 D N 0.865 121.302 120.400 0.061 0.000 2.117 48 D HA -0.007 4.634 4.640 0.000 0.000 0.197 48 D C 2.305 178.650 176.300 0.075 0.000 0.987 48 D CA 1.190 55.269 54.000 0.132 0.000 0.829 48 D CB -0.442 40.439 40.800 0.135 0.000 0.961 48 D HN 0.382 nan 8.370 nan 0.000 0.460 49 A N 0.182 123.018 122.820 0.026 0.000 1.933 49 A HA -0.130 4.190 4.320 0.000 0.000 0.218 49 A C 2.398 179.958 177.584 -0.040 0.000 1.175 49 A CA 0.966 53.005 52.037 0.003 0.000 0.628 49 A CB -0.681 18.319 19.000 -0.001 0.000 0.814 49 A HN 0.249 nan 8.150 nan 0.000 0.444 50 L N -2.134 119.025 121.223 -0.107 0.000 2.044 50 L HA -0.109 4.231 4.340 0.000 0.000 0.205 50 L C 2.419 179.201 176.870 -0.146 0.000 1.075 50 L CA 1.050 55.785 54.840 -0.175 0.000 0.747 50 L CB -0.546 41.348 42.059 -0.275 0.000 0.903 50 L HN 0.328 nan 8.230 nan 0.000 0.435 51 F N 0.428 120.319 119.950 -0.099 0.000 2.161 51 F HA -0.133 4.394 4.527 0.000 0.000 0.300 51 F C 2.439 178.182 175.800 -0.094 0.000 1.089 51 F CA 1.193 59.120 58.000 -0.121 0.000 1.282 51 F CB -1.450 37.469 39.000 -0.135 0.000 1.010 51 F HN 0.024 nan 8.300 nan 0.000 0.485 52 G N -0.707 108.159 108.800 0.111 0.000 2.402 52 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 52 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 52 G C 1.917 176.792 174.900 -0.041 0.000 1.162 52 G CA 0.794 45.916 45.100 0.037 0.000 0.777 52 G HN 0.449 nan 8.290 nan 0.000 0.539 53 A N 0.904 123.667 122.820 -0.095 0.000 1.972 53 A HA 0.351 4.671 4.320 0.000 0.000 0.219 53 A C 2.571 179.912 177.584 -0.406 0.000 1.169 53 A CA 2.035 53.956 52.037 -0.194 0.000 0.635 53 A CB -0.443 18.445 19.000 -0.187 0.000 0.810 53 A HN 0.784 nan 8.150 nan 0.000 0.446 54 A N -1.788 120.795 122.820 -0.394 0.000 2.251 54 A HA 0.514 4.834 4.320 0.000 0.000 0.209 54 A C 1.363 178.858 177.584 -0.149 0.000 1.187 54 A CA 1.059 52.750 52.037 -0.576 0.000 0.823 54 A CB -0.848 18.010 19.000 -0.238 0.000 0.846 54 A HN 2.004 nan 8.150 nan 0.000 0.486 55 A N -1.155 121.621 122.820 -0.073 0.000 2.739 55 A HA -0.146 4.174 4.320 0.000 0.000 0.296 55 A C 0.530 178.143 177.584 0.050 0.000 1.488 55 A CA 1.127 53.169 52.037 0.008 0.000 0.746 55 A CB -2.308 16.707 19.000 0.024 0.000 1.047 55 A HN 0.658 nan 8.150 nan 0.000 0.477 56 L N -0.989 120.279 121.223 0.076 0.000 2.872 56 L HA 0.481 4.821 4.340 0.000 0.000 0.245 56 L C 1.621 178.502 176.870 0.019 0.000 1.211 56 L CA 0.404 55.299 54.840 0.092 0.000 1.013 56 L CB -0.334 41.837 42.059 0.186 0.000 1.326 56 L HN 1.467 nan 8.230 nan 0.000 0.525 57 G N 1.732 110.525 108.800 -0.012 0.000 2.527 57 G HA2 -0.292 3.669 3.960 0.000 0.000 0.262 57 G HA3 -0.292 3.669 3.960 0.000 0.000 0.262 57 G C -0.657 174.218 174.900 -0.042 0.000 1.153 57 G CA 0.199 45.260 45.100 -0.065 0.000 0.954 57 G HN 0.512 nan 8.290 nan 0.000 0.552 58 D N -1.774 118.561 120.400 -0.109 0.000 2.626 58 D HA 0.584 5.224 4.640 0.000 0.000 0.278 58 D C 1.225 177.478 176.300 -0.079 0.000 1.211 58 D CA -0.096 53.894 54.000 -0.016 0.000 0.903 58 D CB 0.506 41.315 40.800 0.015 0.000 1.408 58 D HN 0.941 nan 8.370 nan 0.000 0.454 59 I N 0.074 120.707 120.570 0.106 0.000 2.264 59 I HA -0.104 4.066 4.170 0.000 0.000 0.248 59 I C 1.824 177.904 176.117 -0.062 0.000 1.111 59 I CA 2.080 63.466 61.300 0.143 0.000 1.382 59 I CB -0.256 37.868 38.000 0.207 0.000 1.060 59 I HN 0.622 nan 8.210 nan 0.000 0.418 60 G N 0.025 108.760 108.800 -0.107 0.000 2.484 60 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 60 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 60 G C 1.720 176.509 174.900 -0.184 0.000 1.130 60 G CA 0.121 45.132 45.100 -0.148 0.000 0.784 60 G HN 0.340 nan 8.290 nan 0.000 0.543 61 R N -0.752 119.596 120.500 -0.253 0.000 2.115 61 R HA 0.049 4.389 4.340 0.000 0.000 0.226 61 R C 2.129 178.092 176.300 -0.561 0.000 1.100 61 R CA 0.886 56.768 56.100 -0.363 0.000 0.980 61 R CB -0.196 29.867 30.300 -0.395 0.000 0.875 61 R HN 0.431 nan 8.270 nan 0.000 0.445 62 H N -1.234 117.433 119.070 -0.671 0.000 2.399 62 H HA 0.089 4.645 4.556 0.000 0.000 0.300 62 H C 0.232 175.076 175.328 -0.808 0.000 1.048 62 H CA 0.818 56.282 56.048 -0.973 0.000 1.370 62 H CB 0.361 29.073 29.762 -1.751 0.000 1.428 62 H HN -0.044 nan 8.280 nan 0.000 0.534 69 R N -0.006 120.344 120.500 -0.250 0.000 2.323 69 R HA 0.199 4.539 4.340 0.000 0.000 0.198 69 R C 1.153 177.041 176.300 -0.687 0.000 0.988 69 R CA 1.509 57.301 56.100 -0.514 0.000 1.041 69 R CB -1.488 28.381 30.300 -0.717 0.000 0.926 69 R HN 0.305 nan 8.270 nan 0.000 0.476 70 F N -0.312 119.679 119.950 0.068 0.000 2.688 70 F HA 0.328 4.855 4.527 0.000 0.000 0.310 70 F C 1.289 177.109 175.800 0.034 0.000 1.098 70 F CA -0.560 57.468 58.000 0.046 0.000 1.228 70 F CB 0.153 39.205 39.000 0.086 0.000 1.042 70 F HN 0.240 nan 8.300 nan 0.000 0.557 71 K N 0.674 121.159 120.400 0.141 0.000 2.412 71 K HA 0.498 4.818 4.320 0.000 0.000 0.281 71 K C 1.393 178.040 176.600 0.078 0.000 1.027 71 K CA 0.313 56.664 56.287 0.107 0.000 0.989 71 K CB -0.671 31.870 32.500 0.069 0.000 0.935 71 K HN 0.789 nan 8.250 nan 0.000 0.475 72 G N -0.031 108.814 108.800 0.075 0.000 2.212 72 G HA2 0.041 4.001 3.960 0.000 0.000 0.266 72 G HA3 0.041 4.001 3.960 0.000 0.000 0.266 72 G C 0.681 175.611 174.900 0.049 0.000 0.978 72 G CA 0.743 45.874 45.100 0.052 0.000 0.632 72 G HN 2.124 nan 8.290 nan 0.000 0.537 73 A N 0.789 123.651 122.820 0.070 0.000 2.511 73 A HA 0.514 4.834 4.320 0.000 0.000 0.242 73 A C 0.651 178.250 177.584 0.024 0.000 1.069 73 A CA 0.822 52.891 52.037 0.054 0.000 0.763 73 A CB 0.165 19.224 19.000 0.098 0.000 1.001 73 A HN 1.013 nan 8.150 nan 0.000 0.498 74 D N 1.234 121.637 120.400 0.006 0.000 2.387 74 D HA 0.293 4.933 4.640 0.000 0.000 0.251 74 D C 0.810 177.101 176.300 -0.016 0.000 1.141 74 D CA 0.008 54.009 54.000 0.001 0.000 0.987 74 D CB 0.564 41.360 40.800 -0.006 0.000 1.116 74 D HN 0.166 nan 8.370 nan 0.000 0.491 75 S N -0.621 115.083 115.700 0.007 0.000 2.447 75 S HA -0.082 4.388 4.470 0.000 0.000 0.233 75 S C 1.735 176.319 174.600 -0.028 0.000 1.006 75 S CA 0.544 58.760 58.200 0.027 0.000 0.957 75 S CB -0.221 63.017 63.200 0.064 0.000 0.773 75 S HN 0.416 nan 8.310 nan 0.000 0.507 76 R N 1.163 121.641 120.500 -0.037 0.000 2.090 76 R HA 0.083 4.424 4.340 0.000 0.000 0.228 76 R C 2.631 178.896 176.300 -0.058 0.000 1.110 76 R CA 1.079 57.154 56.100 -0.043 0.000 0.973 76 R CB -0.463 29.818 30.300 -0.032 0.000 0.869 76 R HN 0.389 nan 8.270 nan 0.000 0.440 77 A N 1.574 124.358 122.820 -0.060 0.000 1.908 77 A HA -0.153 4.167 4.320 0.000 0.000 0.218 77 A C 2.180 179.666 177.584 -0.163 0.000 1.181 77 A CA 1.233 53.228 52.037 -0.069 0.000 0.627 77 A CB -0.603 18.377 19.000 -0.034 0.000 0.818 77 A HN 0.165 nan 8.150 nan 0.000 0.445 78 L N -1.288 119.767 121.223 -0.281 0.000 2.046 78 L HA -0.177 4.163 4.340 0.000 0.000 0.208 78 L C 2.596 179.275 176.870 -0.317 0.000 1.077 78 L CA 1.277 55.761 54.840 -0.594 0.000 0.747 78 L CB -0.680 41.021 42.059 -0.596 0.000 0.896 78 L HN 0.444 nan 8.230 nan 0.000 0.432 79 L N 0.106 121.237 121.223 -0.154 0.000 2.046 79 L HA -0.191 4.150 4.340 0.000 0.000 0.208 79 L C 2.761 179.577 176.870 -0.090 0.000 1.077 79 L CA 1.712 56.489 54.840 -0.104 0.000 0.747 79 L CB -0.551 41.467 42.059 -0.068 0.000 0.896 79 L HN 0.090 nan 8.230 nan 0.000 0.432 80 R N -0.752 119.707 120.500 -0.068 0.000 2.081 80 R HA -0.197 4.143 4.340 0.000 0.000 0.235 80 R C 2.193 178.495 176.300 0.002 0.000 1.131 80 R CA 1.431 57.512 56.100 -0.030 0.000 0.960 80 R CB -0.304 29.987 30.300 -0.016 0.000 0.856 80 R HN 0.379 nan 8.270 nan 0.000 0.436 81 E N 0.693 120.900 120.200 0.012 0.000 2.072 81 E HA -0.175 4.175 4.350 0.000 0.000 0.191 81 E C 1.941 178.658 176.600 0.194 0.000 0.985 81 E CA 1.233 57.713 56.400 0.133 0.000 0.801 81 E CB -0.471 29.338 29.700 0.181 0.000 0.750 81 E HN 0.304 nan 8.360 nan 0.000 0.452 82 C N 0.338 119.719 119.300 0.135 0.000 2.393 82 C HA -0.123 4.337 4.460 0.000 0.000 0.276 82 C C 2.800 177.697 174.990 -0.155 0.000 1.215 82 C CA 1.887 60.818 59.018 -0.146 0.000 1.743 82 C CB -1.455 25.961 27.740 -0.540 0.000 2.044 82 C HN 0.566 nan 8.230 nan 0.000 0.464 83 A N 0.039 122.795 122.820 -0.105 0.000 1.940 83 A HA -0.143 4.177 4.320 0.000 0.000 0.219 83 A C 2.382 179.973 177.584 0.012 0.000 1.176 83 A CA 2.524 54.527 52.037 -0.056 0.000 0.631 83 A CB -1.075 17.901 19.000 -0.040 0.000 0.814 83 A HN 0.704 nan 8.150 nan 0.000 0.446 84 S N -0.596 115.132 115.700 0.046 0.000 2.368 84 S HA -0.158 4.313 4.470 0.000 0.000 0.225 84 S C 2.073 176.735 174.600 0.103 0.000 1.030 84 S CA 1.466 59.712 58.200 0.076 0.000 0.999 84 S CB -0.291 62.967 63.200 0.096 0.000 0.844 84 S HN 0.642 nan 8.310 nan 0.000 0.459 85 R N 0.386 120.968 120.500 0.137 0.000 2.090 85 R HA 0.019 4.359 4.340 0.000 0.000 0.228 85 R C 2.213 178.620 176.300 0.178 0.000 1.110 85 R CA 0.967 57.175 56.100 0.179 0.000 0.973 85 R CB -0.566 29.889 30.300 0.258 0.000 0.869 85 R HN 0.233 nan 8.270 nan 0.000 0.440 86 V N 1.212 121.209 119.914 0.139 0.000 2.343 86 V HA -0.258 3.863 4.120 0.000 0.000 0.247 86 V C 2.454 178.677 176.094 0.215 0.000 1.051 86 V CA 2.054 64.458 62.300 0.173 0.000 1.036 86 V CB -0.657 31.196 31.823 0.051 0.000 0.654 86 V HN 0.406 nan 8.190 nan 0.000 0.451 87 A N -0.867 122.028 122.820 0.126 0.000 1.902 87 A HA -0.270 4.051 4.320 0.000 0.000 0.217 87 A C 2.131 179.754 177.584 0.065 0.000 1.181 87 A CA 1.964 54.054 52.037 0.090 0.000 0.623 87 A CB -0.521 18.513 19.000 0.057 0.000 0.818 87 A HN 0.502 nan 8.150 nan 0.000 0.443 88 Q N -0.454 119.394 119.800 0.079 0.000 2.291 88 Q HA 0.125 4.465 4.340 0.000 0.000 0.205 88 Q C 1.783 177.811 176.000 0.046 0.000 0.970 88 Q CA 1.241 57.077 55.803 0.056 0.000 0.876 88 Q CB -0.526 28.255 28.738 0.071 0.000 0.935 88 Q HN 0.596 nan 8.270 nan 0.000 0.455 89 A N -1.331 121.547 122.820 0.097 0.000 2.235 89 A HA 0.366 4.686 4.320 0.000 0.000 0.208 89 A C 1.446 178.929 177.584 -0.170 0.000 1.172 89 A CA 0.901 52.991 52.037 0.089 0.000 0.786 89 A CB -0.409 18.781 19.000 0.317 0.000 0.804 89 A HN 0.503 nan 8.150 nan 0.000 0.479 90 G N -2.487 106.193 108.800 -0.199 0.000 2.179 90 G HA2 -0.189 3.772 3.960 0.000 0.000 0.220 90 G HA3 -0.189 3.772 3.960 0.000 0.000 0.220 90 G C -0.129 174.472 174.900 -0.497 0.000 0.990 90 G CA -0.045 44.826 45.100 -0.383 0.000 0.646 90 G HN 0.324 nan 8.290 nan 0.000 0.517 91 F N 1.430 121.373 119.950 -0.011 0.000 2.421 91 F HA 0.768 5.296 4.527 0.001 0.000 0.337 91 F C 0.624 176.410 175.800 -0.023 0.000 1.105 91 F CA -0.478 57.509 58.000 -0.023 0.000 1.049 91 F CB 1.963 40.957 39.000 -0.009 0.000 1.139 91 F HN 0.289 nan 8.300 nan 0.000 0.479 92 A N 4.198 127.105 122.820 0.145 0.000 2.305 92 A HA 0.727 5.048 4.320 0.000 0.000 0.322 92 A C -0.403 177.237 177.584 0.094 0.000 1.187 92 A CA -0.669 51.417 52.037 0.081 0.000 0.825 92 A CB 0.281 19.299 19.000 0.031 0.000 1.164 92 A HN 0.746 nan 8.150 nan 0.000 0.498 93 I N 2.848 123.458 120.570 0.066 0.000 2.441 93 I HA 0.198 4.368 4.170 0.000 0.000 0.287 93 I C 1.142 177.296 176.117 0.062 0.000 1.049 93 I CA -0.511 60.821 61.300 0.053 0.000 1.381 93 I CB 0.858 38.870 38.000 0.021 0.000 1.409 93 I HN 0.741 nan 8.210 nan 0.000 0.523 94 R N 4.094 124.645 120.500 0.085 0.000 2.103 94 R HA 0.204 4.545 4.340 0.000 0.000 0.212 94 R C 0.188 176.527 176.300 0.065 0.000 1.107 94 R CA 0.601 56.763 56.100 0.102 0.000 1.025 94 R CB -0.223 30.191 30.300 0.190 0.000 0.929 94 R HN 0.861 nan 8.270 nan 0.000 0.456 95 N N -0.960 117.770 118.700 0.049 0.000 2.961 95 N HA 0.117 4.858 4.740 0.000 0.000 0.245 95 N C -1.552 173.965 175.510 0.012 0.000 1.404 95 N CA -0.471 52.594 53.050 0.025 0.000 0.880 95 N CB 1.876 40.376 38.487 0.020 0.000 1.461 95 N HN -0.232 nan 8.380 nan 0.000 0.510 96 V N 0.578 120.494 119.914 0.003 0.000 2.709 96 V HA 0.469 4.589 4.120 0.000 0.000 0.308 96 V C -0.996 175.097 176.094 -0.003 0.000 1.062 96 V CA -0.466 61.832 62.300 -0.004 0.000 0.901 96 V CB 1.626 33.442 31.823 -0.011 0.000 1.003 96 V HN 0.891 nan 8.190 nan 0.000 0.425 97 D N 2.177 122.576 120.400 -0.002 0.000 2.490 97 D HA 0.864 5.504 4.640 0.000 0.000 0.232 97 D C -0.761 175.539 176.300 0.000 0.000 1.053 97 D CA -0.008 53.991 54.000 -0.002 0.000 0.914 97 D CB 2.557 43.356 40.800 -0.002 0.000 1.431 97 D HN 0.785 nan 8.370 nan 0.000 0.483 98 S N -0.119 115.581 115.700 -0.000 0.000 2.587 98 S HA 0.732 5.202 4.470 0.000 0.000 0.269 98 S C -1.388 173.212 174.600 -0.000 0.000 1.154 98 S CA -0.843 57.357 58.200 0.001 0.000 0.824 98 S CB 1.618 64.816 63.200 -0.004 0.000 1.118 98 S HN 0.315 nan 8.310 nan 0.000 0.462 99 T N 1.475 116.029 114.554 0.001 0.000 2.921 99 T HA 0.564 4.914 4.350 0.000 0.000 0.297 99 T C -0.839 173.856 174.700 -0.009 0.000 1.013 99 T CA -0.461 61.638 62.100 -0.002 0.000 0.990 99 T CB 0.827 69.698 68.868 0.005 0.000 1.023 99 T HN 0.641 nan 8.240 nan 0.000 0.447 100 I N 3.359 123.919 120.570 -0.016 0.000 2.336 100 I HA 0.471 4.641 4.170 0.000 0.000 0.292 100 I C -0.362 175.741 176.117 -0.023 0.000 0.991 100 I CA -0.757 60.528 61.300 -0.025 0.000 1.227 100 I CB 1.255 39.235 38.000 -0.032 0.000 1.366 100 I HN 0.478 nan 8.210 nan 0.000 0.466 101 I N 6.310 126.867 120.570 -0.023 0.000 2.328 101 I HA 0.630 4.800 4.170 0.000 0.000 0.287 101 I C -0.018 176.082 176.117 -0.027 0.000 1.012 101 I CA -0.199 61.088 61.300 -0.022 0.000 1.195 101 I CB 1.185 39.175 38.000 -0.017 0.000 1.350 101 I HN 0.639 nan 8.210 nan 0.000 0.464 102 A N 4.580 127.379 122.820 -0.036 0.000 2.437 102 A HA 0.433 4.753 4.320 0.000 0.000 0.293 102 A C 0.154 177.712 177.584 -0.044 0.000 1.038 102 A CA -0.496 51.514 52.037 -0.046 0.000 0.708 102 A CB 1.874 20.826 19.000 -0.079 0.000 1.251 102 A HN 0.597 nan 8.150 nan 0.000 0.409 103 Q N 1.156 120.938 119.800 -0.029 0.000 2.167 103 Q HA 0.278 4.618 4.340 0.000 0.000 0.202 103 Q C 0.497 176.482 176.000 -0.025 0.000 0.970 103 Q CA 2.188 57.981 55.803 -0.017 0.000 0.855 103 Q CB 0.062 28.803 28.738 0.005 0.000 0.911 103 Q HN 1.483 nan 8.270 nan 0.000 0.438 104 A N -0.710 122.072 122.820 -0.063 0.000 2.608 104 A HA 0.619 4.939 4.320 0.000 0.000 0.292 104 A C -2.764 174.580 177.584 -0.401 0.000 1.066 104 A CA -1.190 50.775 52.037 -0.120 0.000 0.676 104 A CB 0.809 19.822 19.000 0.022 0.000 1.277 104 A HN 0.084 nan 8.150 nan 0.000 0.413 105 P HA 0.533 nan 4.420 nan 0.000 0.293 105 P C -0.151 177.076 177.300 -0.121 0.000 1.304 105 P CA -0.229 62.700 63.100 -0.285 0.000 0.767 105 P CB 0.370 31.883 31.700 -0.312 0.000 1.247 106 K N 0.640 121.024 120.400 -0.027 0.000 2.416 106 K HA 0.154 4.474 4.320 0.000 0.000 0.283 106 K C 0.893 177.523 176.600 0.049 0.000 1.037 106 K CA 0.156 56.443 56.287 0.000 0.000 0.995 106 K CB -1.157 31.346 32.500 0.006 0.000 0.938 106 K HN 0.464 nan 8.250 nan 0.000 0.475 107 L N 1.568 122.813 121.223 0.037 0.000 2.515 107 L HA 0.108 4.448 4.340 0.000 0.000 0.223 107 L C 2.959 179.865 176.870 0.060 0.000 1.079 107 L CA 0.789 55.689 54.840 0.099 0.000 0.857 107 L CB -0.036 42.040 42.059 0.028 0.000 1.050 107 L HN 0.844 nan 8.230 nan 0.000 0.476 108 A N 1.594 124.411 122.820 -0.006 0.000 1.915 108 A HA -0.192 4.129 4.320 0.000 0.000 0.220 108 A C -0.098 177.427 177.584 -0.099 0.000 1.198 108 A CA 2.088 54.101 52.037 -0.040 0.000 0.647 108 A CB -1.875 17.100 19.000 -0.041 0.000 0.825 108 A HN 0.283 nan 8.150 nan 0.000 0.456 109 P HA -0.111 nan 4.420 nan 0.000 0.222 109 P C 0.733 177.801 177.300 -0.387 0.000 1.147 109 P CA 1.186 64.074 63.100 -0.353 0.000 0.790 109 P CB -0.138 31.228 31.700 -0.557 0.000 0.780 110 H N -2.120 116.937 119.070 -0.023 0.000 2.586 110 H HA 0.193 4.749 4.556 0.000 0.000 0.273 110 H C 1.787 177.101 175.328 -0.025 0.000 0.997 110 H CA 0.001 56.035 56.048 -0.024 0.000 1.177 110 H CB 0.182 29.925 29.762 -0.031 0.000 1.471 110 H HN 0.105 nan 8.280 nan 0.000 0.538 111 I N 1.131 121.726 120.570 0.042 0.000 2.252 111 I HA -0.213 3.957 4.170 0.000 0.000 0.245 111 I C 1.853 177.978 176.117 0.013 0.000 1.102 111 I CA 1.095 62.409 61.300 0.023 0.000 1.385 111 I CB -0.515 37.487 38.000 0.002 0.000 1.064 111 I HN 0.156 nan 8.210 nan 0.000 0.414 112 D N 1.023 121.425 120.400 0.003 0.000 2.144 112 D HA -0.129 4.511 4.640 0.000 0.000 0.199 112 D C 2.212 178.517 176.300 0.009 0.000 0.984 112 D CA 1.499 55.500 54.000 0.001 0.000 0.834 112 D CB 0.218 41.013 40.800 -0.007 0.000 0.955 112 D HN 0.304 nan 8.370 nan 0.000 0.465 113 A N 0.873 123.706 122.820 0.021 0.000 1.898 113 A HA -0.157 4.163 4.320 0.000 0.000 0.216 113 A C 2.289 179.882 177.584 0.016 0.000 1.181 113 A CA 1.191 53.244 52.037 0.026 0.000 0.620 113 A CB -0.485 18.546 19.000 0.052 0.000 0.819 113 A HN 0.137 nan 8.150 nan 0.000 0.442 114 M N -1.110 118.502 119.600 0.020 0.000 2.086 114 M HA -0.171 4.309 4.480 0.000 0.000 0.261 114 M C 2.416 178.715 176.300 -0.003 0.000 1.067 114 M CA 1.730 57.031 55.300 0.003 0.000 1.116 114 M CB -0.416 32.185 32.600 0.003 0.000 1.348 114 M HN 0.332 nan 8.290 nan 0.000 0.407 115 R N 0.345 120.845 120.500 -0.000 0.000 2.083 115 R HA -0.126 4.214 4.340 0.000 0.000 0.237 115 R C 2.413 178.711 176.300 -0.004 0.000 1.137 115 R CA 1.649 57.747 56.100 -0.003 0.000 0.951 115 R CB -0.659 29.639 30.300 -0.002 0.000 0.851 115 R HN 0.412 nan 8.270 nan 0.000 0.434 116 A N 1.606 124.425 122.820 -0.001 0.000 1.908 116 A HA -0.206 4.114 4.320 0.000 0.000 0.218 116 A C 1.746 179.327 177.584 -0.004 0.000 1.181 116 A CA 1.683 53.718 52.037 -0.002 0.000 0.627 116 A CB -0.494 18.507 19.000 0.001 0.000 0.818 116 A HN 0.274 nan 8.150 nan 0.000 0.445 117 N N 0.168 118.864 118.700 -0.006 0.000 2.120 117 N HA -0.100 4.640 4.740 0.000 0.000 0.188 117 N C 1.631 177.133 175.510 -0.014 0.000 1.024 117 N CA 1.644 54.688 53.050 -0.011 0.000 0.852 117 N CB -0.499 37.979 38.487 -0.014 0.000 1.003 117 N HN 0.579 nan 8.380 nan 0.000 0.424 118 I N 1.029 121.589 120.570 -0.015 0.000 2.202 118 I HA -0.201 3.970 4.170 0.000 0.000 0.242 118 I C 2.315 178.422 176.117 -0.016 0.000 1.091 118 I CA 1.005 62.294 61.300 -0.019 0.000 1.368 118 I CB -0.315 37.673 38.000 -0.019 0.000 1.058 118 I HN 0.052 nan 8.210 nan 0.000 0.410 119 A N 0.790 123.604 122.820 -0.010 0.000 1.908 119 A HA -0.193 4.128 4.320 0.000 0.000 0.218 119 A C 2.548 180.128 177.584 -0.006 0.000 1.181 119 A CA 1.946 53.979 52.037 -0.007 0.000 0.627 119 A CB -0.909 18.089 19.000 -0.003 0.000 0.818 119 A HN 0.433 nan 8.150 nan 0.000 0.445 120 A N 0.160 122.976 122.820 -0.007 0.000 1.865 120 A HA -0.220 4.100 4.320 0.000 0.000 0.217 120 A C 1.777 179.356 177.584 -0.008 0.000 1.191 120 A CA 1.984 54.017 52.037 -0.006 0.000 0.623 120 A CB -0.682 18.314 19.000 -0.005 0.000 0.826 120 A HN 0.459 nan 8.150 nan 0.000 0.444 121 D N -0.164 120.228 120.400 -0.013 0.000 2.178 121 D HA -0.062 4.578 4.640 0.000 0.000 0.202 121 D C 1.609 177.897 176.300 -0.020 0.000 0.974 121 D CA 0.910 54.899 54.000 -0.018 0.000 0.841 121 D CB -0.207 40.577 40.800 -0.027 0.000 0.953 121 D HN 0.471 nan 8.370 nan 0.000 0.478 122 L N 0.010 121.222 121.223 -0.019 0.000 2.592 122 L HA 0.057 4.398 4.340 0.000 0.000 0.227 122 L C 0.187 177.053 176.870 -0.006 0.000 1.127 122 L CA -0.129 54.700 54.840 -0.019 0.000 0.884 122 L CB -0.025 42.020 42.059 -0.023 0.000 1.065 122 L HN -0.110 nan 8.230 nan 0.000 0.457 123 D N 1.289 121.687 120.400 -0.003 0.000 2.689 123 D HA -0.209 4.431 4.640 0.000 0.000 0.237 123 D C -0.470 175.833 176.300 0.005 0.000 1.148 123 D CA 0.765 54.767 54.000 0.002 0.000 0.656 123 D CB -0.907 39.897 40.800 0.006 0.000 1.050 123 D HN 0.180 nan 8.370 nan 0.000 0.426 124 L N -0.067 121.158 121.223 0.003 0.000 2.334 124 L HA 0.594 4.934 4.340 0.000 0.000 0.273 124 L C -1.721 175.153 176.870 0.006 0.000 1.013 124 L CA -2.084 52.760 54.840 0.006 0.000 0.816 124 L CB 1.624 43.686 42.059 0.005 0.000 1.278 124 L HN -0.115 nan 8.230 nan 0.000 0.431 125 P HA -0.021 nan 4.420 nan 0.000 0.267 125 P C 0.501 177.804 177.300 0.005 0.000 1.200 125 P CA -0.353 62.751 63.100 0.007 0.000 0.772 125 P CB 0.669 32.375 31.700 0.010 0.000 0.855 126 L N 2.900 124.125 121.223 0.003 0.000 2.081 126 L HA -0.192 4.148 4.340 0.000 0.000 0.212 126 L C 1.478 178.349 176.870 0.002 0.000 1.080 126 L CA 2.058 56.898 54.840 0.001 0.000 0.754 126 L CB -1.066 40.994 42.059 0.000 0.000 0.893 126 L HN 0.434 nan 8.230 nan 0.000 0.433 127 D N -1.560 118.842 120.400 0.003 0.000 2.352 127 D HA -0.143 4.497 4.640 0.000 0.000 0.232 127 D C 1.524 177.827 176.300 0.005 0.000 1.055 127 D CA 0.518 54.520 54.000 0.003 0.000 0.891 127 D CB -0.292 40.510 40.800 0.003 0.000 0.897 127 D HN 0.366 nan 8.370 nan 0.000 0.529 128 R N -0.435 120.069 120.500 0.007 0.000 2.472 128 R HA 0.298 4.638 4.340 0.000 0.000 0.279 128 R C -0.572 175.731 176.300 0.005 0.000 0.953 128 R CA -0.158 55.948 56.100 0.009 0.000 1.088 128 R CB 1.476 31.786 30.300 0.016 0.000 1.197 128 R HN 0.004 nan 8.270 nan 0.000 0.536 129 V N 1.043 120.958 119.914 0.001 0.000 2.577 129 V HA 0.311 4.431 4.120 0.000 0.000 0.303 129 V C -1.003 175.089 176.094 -0.003 0.000 1.042 129 V CA -1.034 61.265 62.300 -0.002 0.000 0.872 129 V CB 1.919 33.739 31.823 -0.004 0.000 0.998 129 V HN 0.128 nan 8.190 nan 0.000 0.423 130 N N 2.873 121.571 118.700 -0.004 0.000 2.225 130 N HA 0.782 5.523 4.740 0.000 0.000 0.298 130 N C -1.662 173.845 175.510 -0.005 0.000 1.076 130 N CA -0.356 52.692 53.050 -0.004 0.000 0.792 130 N CB 2.393 40.877 38.487 -0.004 0.000 1.498 130 N HN 0.369 nan 8.380 nan 0.000 0.474 131 V N 2.538 122.449 119.914 -0.005 0.000 2.577 131 V HA 0.506 4.626 4.120 0.000 0.000 0.303 131 V C -0.581 175.509 176.094 -0.006 0.000 1.042 131 V CA -0.744 61.552 62.300 -0.006 0.000 0.872 131 V CB 1.693 33.512 31.823 -0.006 0.000 0.998 131 V HN 0.619 nan 8.190 nan 0.000 0.423 132 K N 2.685 123.081 120.400 -0.006 0.000 2.281 132 K HA 0.940 5.261 4.320 0.000 0.000 0.242 132 K C -0.664 175.931 176.600 -0.009 0.000 0.971 132 K CA -0.745 55.538 56.287 -0.007 0.000 0.834 132 K CB 2.728 35.224 32.500 -0.006 0.000 1.181 132 K HN 0.773 nan 8.250 nan 0.000 0.435 133 A N 1.799 124.613 122.820 -0.010 0.000 2.414 133 A HA 0.677 4.997 4.320 0.000 0.000 0.306 133 A C -1.229 176.347 177.584 -0.014 0.000 1.054 133 A CA -0.791 51.237 52.037 -0.014 0.000 0.724 133 A CB 1.231 20.223 19.000 -0.014 0.000 1.267 133 A HN 0.476 nan 8.150 nan 0.000 0.418 134 K N 0.938 121.328 120.400 -0.017 0.000 2.469 134 K HA 0.583 4.903 4.320 0.000 0.000 0.254 134 K C -0.112 176.476 176.600 -0.021 0.000 0.939 134 K CA -0.360 55.917 56.287 -0.016 0.000 0.812 134 K CB 2.010 34.502 32.500 -0.014 0.000 1.301 134 K HN 0.965 nan 8.250 nan 0.000 0.433 135 T N -1.750 112.792 114.554 -0.020 0.000 2.824 135 T HA 0.234 4.584 4.350 0.000 0.000 0.277 135 T C 0.627 175.311 174.700 -0.027 0.000 0.975 135 T CA -0.280 61.806 62.100 -0.023 0.000 0.966 135 T CB 0.710 69.568 68.868 -0.018 0.000 1.054 135 T HN 0.438 nan 8.240 nan 0.000 0.533 136 N N 0.021 118.700 118.700 -0.034 0.000 2.238 136 N HA 0.120 4.860 4.740 0.000 0.000 0.222 136 N C -0.375 175.112 175.510 -0.038 0.000 1.133 136 N CA -0.126 52.897 53.050 -0.045 0.000 0.854 136 N CB -0.311 38.130 38.487 -0.077 0.000 1.041 136 N HN 0.631 nan 8.380 nan 0.000 0.510 137 E N -0.237 119.948 120.200 -0.025 0.000 2.440 137 E HA -0.326 4.024 4.350 0.000 0.000 0.246 137 E C 0.287 176.877 176.600 -0.018 0.000 1.165 137 E CA 1.135 57.524 56.400 -0.018 0.000 0.726 137 E CB -2.098 27.591 29.700 -0.017 0.000 1.271 137 E HN 0.609 nan 8.360 nan 0.000 0.397 138 K N -1.761 118.628 120.400 -0.018 0.000 3.274 138 K HA -0.223 4.097 4.320 0.000 0.000 0.300 138 K C 0.270 176.859 176.600 -0.019 0.000 1.230 138 K CA 1.907 58.186 56.287 -0.012 0.000 0.884 138 K CB -2.401 30.098 32.500 -0.003 0.000 1.242 138 K HN 0.314 nan 8.250 nan 0.000 0.467 139 L N 0.028 121.228 121.223 -0.037 0.000 2.289 139 L HA 0.660 5.000 4.340 0.000 0.000 0.285 139 L C 1.529 178.348 176.870 -0.086 0.000 1.049 139 L CA 0.257 55.068 54.840 -0.047 0.000 0.804 139 L CB 1.596 43.626 42.059 -0.048 0.000 1.195 139 L HN 1.052 nan 8.230 nan 0.000 0.428 140 G N 1.885 110.645 108.800 -0.067 0.000 2.750 140 G HA2 -0.362 3.598 3.960 0.000 0.000 0.228 140 G HA3 -0.362 3.598 3.960 0.000 0.000 0.228 140 G C 0.108 174.955 174.900 -0.088 0.000 1.367 140 G CA 0.466 45.503 45.100 -0.104 0.000 0.871 140 G HN 0.838 nan 8.290 nan 0.000 0.560 141 Y N -1.230 119.085 120.300 0.026 0.000 2.224 141 Y HA 0.166 4.716 4.550 0.001 0.000 0.289 141 Y C 2.749 178.666 175.900 0.029 0.000 1.146 141 Y CA 1.735 59.852 58.100 0.028 0.000 1.182 141 Y CB -0.674 37.804 38.460 0.030 0.000 0.983 141 Y HN 0.391 nan 8.280 nan 0.000 0.524 142 L N 0.717 121.746 121.223 -0.323 0.000 2.056 142 L HA -0.064 4.276 4.340 0.000 0.000 0.207 142 L C 2.802 179.640 176.870 -0.053 0.000 1.078 142 L CA 1.317 56.084 54.840 -0.122 0.000 0.749 142 L CB -1.121 40.813 42.059 -0.208 0.000 0.901 142 L HN 0.497 nan 8.230 nan 0.000 0.433 143 G N -0.300 108.451 108.800 -0.082 0.000 2.443 143 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 143 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 143 G C 1.669 176.571 174.900 0.003 0.000 1.131 143 G CA 0.153 45.232 45.100 -0.036 0.000 0.775 143 G HN 0.305 nan 8.290 nan 0.000 0.547 144 R N -0.201 120.313 120.500 0.024 0.000 2.317 144 R HA 0.234 4.574 4.340 0.000 0.000 0.208 144 R C 1.531 177.872 176.300 0.069 0.000 0.914 144 R CA 0.400 56.529 56.100 0.048 0.000 1.060 144 R CB 0.253 30.589 30.300 0.060 0.000 1.015 144 R HN 0.313 nan 8.270 nan 0.000 0.498 145 G N 1.773 110.618 108.800 0.073 0.000 2.160 145 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 145 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 145 G C 0.339 175.309 174.900 0.117 0.000 1.022 145 G CA 0.316 45.474 45.100 0.096 0.000 0.741 145 G HN 0.455 nan 8.290 nan 0.000 0.508 146 E N -0.611 119.671 120.200 0.138 0.000 2.442 146 E HA 0.406 4.757 4.350 0.000 0.000 0.195 146 E C 1.399 178.087 176.600 0.146 0.000 1.030 146 E CA 0.539 57.023 56.400 0.140 0.000 0.869 146 E CB 0.522 30.311 29.700 0.150 0.000 0.857 146 E HN 0.835 nan 8.360 nan 0.000 0.505 147 G N 0.340 109.248 108.800 0.180 0.000 2.559 147 G HA2 0.550 4.511 3.960 0.000 0.000 0.291 147 G HA3 0.550 4.511 3.960 0.000 0.000 0.291 147 G C -1.654 173.328 174.900 0.136 0.000 1.424 147 G CA -0.848 44.350 45.100 0.163 0.000 0.786 147 G HN -0.013 nan 8.290 nan 0.000 0.485 148 I N 0.306 120.935 120.570 0.098 0.000 2.582 148 I HA 0.440 4.610 4.170 0.000 0.000 0.292 148 I C -0.370 175.762 176.117 0.024 0.000 1.066 148 I CA -0.668 60.660 61.300 0.046 0.000 1.053 148 I CB 2.524 40.528 38.000 0.007 0.000 1.241 148 I HN 0.639 nan 8.210 nan 0.000 0.421 149 E N 4.611 124.808 120.200 -0.005 0.000 2.202 149 E HA 0.806 5.156 4.350 0.000 0.000 0.272 149 E C -1.442 175.106 176.600 -0.086 0.000 0.951 149 E CA -0.702 55.653 56.400 -0.076 0.000 0.813 149 E CB 2.105 31.794 29.700 -0.017 0.000 1.151 149 E HN 0.701 nan 8.360 nan 0.000 0.398 150 A N 3.438 126.169 122.820 -0.150 0.000 2.386 150 A HA 0.493 4.813 4.320 0.000 0.000 0.311 150 A C -1.177 176.365 177.584 -0.071 0.000 1.068 150 A CA -0.662 51.324 52.037 -0.086 0.000 0.743 150 A CB 1.618 20.580 19.000 -0.062 0.000 1.258 150 A HN 0.671 nan 8.150 nan 0.000 0.429 151 Q N -0.034 119.767 119.800 0.000 0.000 2.365 151 Q HA 0.731 5.071 4.340 0.000 0.000 0.269 151 Q C -0.689 175.331 176.000 0.034 0.000 1.061 151 Q CA -0.757 55.078 55.803 0.053 0.000 0.816 151 Q CB 2.593 31.377 28.738 0.077 0.000 1.325 151 Q HN 1.039 nan 8.270 nan 0.000 0.446 152 A N 0.905 123.752 122.820 0.044 0.000 2.498 152 A HA 0.929 5.249 4.320 0.000 0.000 0.298 152 A C -1.639 175.961 177.584 0.026 0.000 1.075 152 A CA -0.514 51.539 52.037 0.026 0.000 0.714 152 A CB 1.803 20.814 19.000 0.018 0.000 1.299 152 A HN 0.693 nan 8.150 nan 0.000 0.407 153 A N 0.249 123.076 122.820 0.013 0.000 2.414 153 A HA 0.928 5.248 4.320 0.000 0.000 0.306 153 A C -0.327 177.257 177.584 -0.001 0.000 1.054 153 A CA 0.036 52.078 52.037 0.008 0.000 0.724 153 A CB 1.428 20.432 19.000 0.007 0.000 1.267 153 A HN 2.485 nan 8.150 nan 0.000 0.418 154 A N 1.257 124.074 122.820 -0.006 0.000 2.422 154 A HA 0.725 5.045 4.320 0.000 0.000 0.302 154 A C -1.402 176.182 177.584 0.000 0.000 1.041 154 A CA -0.418 51.613 52.037 -0.010 0.000 0.708 154 A CB 1.281 20.262 19.000 -0.031 0.000 1.257 154 A HN 1.696 nan 8.150 nan 0.000 0.414 155 L N 3.280 124.517 121.223 0.023 0.000 2.322 155 L HA 0.834 5.175 4.340 0.000 0.000 0.281 155 L C -0.320 176.607 176.870 0.095 0.000 1.014 155 L CA -0.351 54.528 54.840 0.066 0.000 0.815 155 L CB 1.866 43.972 42.059 0.080 0.000 1.247 155 L HN 1.043 nan 8.230 nan 0.000 0.421 156 V N 2.861 122.842 119.914 0.112 0.000 3.141 156 V HA 0.878 4.998 4.120 0.000 0.000 0.312 156 V C -1.431 174.761 176.094 0.163 0.000 1.157 156 V CA -0.805 61.561 62.300 0.110 0.000 1.041 156 V CB 1.879 33.702 31.823 0.000 0.000 1.071 156 V HN 0.695 nan 8.190 nan 0.000 0.441 157 V N 0.960 120.943 119.914 0.113 0.000 2.733 157 V HA 0.844 4.964 4.120 0.000 0.000 0.306 157 V C 0.302 176.432 176.094 0.059 0.000 1.084 157 V CA 0.159 62.400 62.300 -0.099 0.000 0.905 157 V CB 1.875 33.325 31.823 -0.622 0.000 1.010 157 V HN 1.660 nan 8.190 nan 0.000 0.424 158 R N 3.879 124.396 120.500 0.028 0.000 2.351 158 R HA 0.665 5.005 4.340 0.000 0.000 0.318 158 R C 0.646 176.817 176.300 -0.214 0.000 1.055 158 R CA 1.856 57.809 56.100 -0.245 0.000 0.968 158 R CB -0.678 29.436 30.300 -0.310 0.000 0.974 158 R HN 2.477 nan 8.270 nan 0.000 0.439 159 E N 0.000 120.078 120.200 -0.203 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.317 56.400 -0.138 0.000 0.976 159 E CB 0.000 29.623 29.700 -0.128 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440