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 1squ_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDARIVNALI GSVYETIRDV LGIEPKTGKP STVSHIEIPH SLVTVIGITG DATA SEQUENCE GIEGSLIYSF SSETALKVVS AMMGGMEYNQ LDELALSAIG ELGNMTAGKL DATA SEQUENCE AMKLEHLGKH VDITPPTVVS GRDLKIKSFG VILKLPISVF SEEDFDLHLS DATA SEQUENCE VK 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N 3.167 123.563 120.400 -0.007 0.000 2.433 2 D HA 0.098 4.737 4.640 -0.001 0.000 0.274 2 D C 1.042 177.334 176.300 -0.013 0.000 1.344 2 D CA 0.927 54.922 54.000 -0.008 0.000 0.989 2 D CB 0.975 41.773 40.800 -0.005 0.000 1.116 2 D HN 0.708 nan 8.370 nan 0.000 0.533 3 A N 4.896 127.708 122.820 -0.015 0.000 2.032 3 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 3 A C 2.146 179.719 177.584 -0.018 0.000 1.165 3 A CA 1.183 53.209 52.037 -0.019 0.000 0.645 3 A CB -0.205 18.784 19.000 -0.019 0.000 0.807 3 A HN 0.638 nan 8.150 nan 0.000 0.453 4 R N -0.680 119.812 120.500 -0.014 0.000 2.241 4 R HA -0.008 4.332 4.340 -0.001 0.000 0.224 4 R C 1.493 177.783 176.300 -0.017 0.000 1.101 4 R CA 1.162 57.254 56.100 -0.014 0.000 0.995 4 R CB -0.254 30.041 30.300 -0.009 0.000 0.870 4 R HN 0.663 nan 8.270 nan 0.000 0.463 5 I N -1.180 119.379 120.570 -0.018 0.000 2.556 5 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 5 I C 1.934 178.036 176.117 -0.025 0.000 1.105 5 I CA 0.323 61.610 61.300 -0.021 0.000 1.436 5 I CB -0.082 37.908 38.000 -0.016 0.000 1.139 5 I HN -0.091 nan 8.210 nan 0.000 0.438 6 V N 1.455 121.354 119.914 -0.026 0.000 2.453 6 V HA -0.343 3.777 4.120 -0.001 0.000 0.252 6 V C 2.090 178.165 176.094 -0.031 0.000 1.068 6 V CA 2.396 64.677 62.300 -0.032 0.000 1.070 6 V CB -1.212 30.590 31.823 -0.035 0.000 0.664 6 V HN 0.490 nan 8.190 nan 0.000 0.461 7 N N 0.051 118.734 118.700 -0.028 0.000 2.025 7 N HA -0.202 4.537 4.740 -0.001 0.000 0.194 7 N C 1.906 177.401 175.510 -0.024 0.000 1.044 7 N CA 1.471 54.504 53.050 -0.027 0.000 0.851 7 N CB -0.284 38.190 38.487 -0.023 0.000 1.036 7 N HN 0.448 nan 8.380 nan 0.000 0.422 8 A N 0.424 123.229 122.820 -0.025 0.000 1.972 8 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 8 A C 2.030 179.601 177.584 -0.023 0.000 1.169 8 A CA 0.976 52.996 52.037 -0.028 0.000 0.635 8 A CB -0.633 18.343 19.000 -0.041 0.000 0.810 8 A HN 0.414 nan 8.150 nan 0.000 0.446 9 L N 0.050 121.259 121.223 -0.023 0.000 1.993 9 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 9 L C 2.248 179.112 176.870 -0.009 0.000 1.074 9 L CA 1.830 56.657 54.840 -0.022 0.000 0.746 9 L CB -0.521 41.517 42.059 -0.035 0.000 0.896 9 L HN 0.410 nan 8.230 nan 0.000 0.435 10 I N -0.151 120.411 120.570 -0.013 0.000 2.264 10 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 10 I C 2.411 178.557 176.117 0.049 0.000 1.111 10 I CA 1.347 62.648 61.300 0.002 0.000 1.382 10 I CB -1.189 36.795 38.000 -0.026 0.000 1.060 10 I HN 0.492 nan 8.210 nan 0.000 0.418 11 G N -0.063 108.758 108.800 0.036 0.000 2.402 11 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 11 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 11 G C 1.753 176.714 174.900 0.100 0.000 1.162 11 G CA 0.770 45.922 45.100 0.086 0.000 0.777 11 G HN 0.337 nan 8.290 nan 0.000 0.539 12 S N 0.070 115.794 115.700 0.039 0.000 2.351 12 S HA -0.144 4.326 4.470 -0.001 0.000 0.220 12 S C 2.539 177.147 174.600 0.013 0.000 1.035 12 S CA 1.325 59.533 58.200 0.013 0.000 1.031 12 S CB -0.476 62.723 63.200 -0.002 0.000 0.928 12 S HN 0.168 nan 8.310 nan 0.000 0.433 13 V N 0.894 120.824 119.914 0.027 0.000 2.231 13 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 13 V C 1.872 177.962 176.094 -0.008 0.000 1.054 13 V CA 2.292 64.600 62.300 0.012 0.000 1.015 13 V CB -0.863 30.973 31.823 0.022 0.000 0.638 13 V HN 0.554 nan 8.190 nan 0.000 0.444 14 Y N 1.336 121.600 120.300 -0.060 0.000 1.993 14 Y HA -0.354 4.196 4.550 -0.001 0.000 0.267 14 Y C 2.661 178.526 175.900 -0.059 0.000 1.155 14 Y CA 2.480 60.544 58.100 -0.060 0.000 1.105 14 Y CB -0.361 38.072 38.460 -0.045 0.000 0.960 14 Y HN 0.339 nan 8.280 nan 0.000 0.486 15 E N -1.068 119.044 120.200 -0.145 0.000 2.331 15 E HA -0.185 4.165 4.350 -0.001 0.000 0.199 15 E C 1.843 178.325 176.600 -0.196 0.000 1.008 15 E CA 1.388 57.665 56.400 -0.206 0.000 0.843 15 E CB -0.155 29.531 29.700 -0.024 0.000 0.761 15 E HN 0.519 nan 8.360 nan 0.000 0.507 16 T N 0.797 115.251 114.554 -0.167 0.000 3.004 16 T HA 0.080 4.429 4.350 -0.001 0.000 0.243 16 T C 1.730 176.314 174.700 -0.194 0.000 1.020 16 T CA -0.062 61.946 62.100 -0.153 0.000 1.145 16 T CB 0.055 68.852 68.868 -0.119 0.000 0.876 16 T HN 0.155 nan 8.240 nan 0.000 0.449 17 I N 1.383 121.819 120.570 -0.224 0.000 3.241 17 I HA -0.018 4.151 4.170 -0.001 0.000 0.280 17 I C 2.223 178.195 176.117 -0.242 0.000 1.320 17 I CA 0.786 61.932 61.300 -0.256 0.000 1.413 17 I CB -0.066 37.764 38.000 -0.283 0.000 1.060 17 I HN 0.017 nan 8.210 nan 0.000 0.500 18 R N 0.574 120.910 120.500 -0.275 0.000 2.102 18 R HA -0.024 4.315 4.340 -0.001 0.000 0.208 18 R C 1.406 177.599 176.300 -0.178 0.000 1.131 18 R CA 1.145 57.078 56.100 -0.280 0.000 1.054 18 R CB -0.160 29.853 30.300 -0.479 0.000 0.954 18 R HN 0.358 nan 8.270 nan 0.000 0.465 19 D N 0.369 120.673 120.400 -0.160 0.000 2.194 19 D HA -0.049 4.590 4.640 -0.001 0.000 0.204 19 D C 1.865 178.115 176.300 -0.084 0.000 0.964 19 D CA 0.769 54.706 54.000 -0.105 0.000 0.846 19 D CB 0.285 41.030 40.800 -0.091 0.000 0.962 19 D HN 0.050 nan 8.370 nan 0.000 0.490 20 V N 0.886 120.742 119.914 -0.098 0.000 2.649 20 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 20 V C 2.193 178.249 176.094 -0.063 0.000 1.054 20 V CA 0.891 63.141 62.300 -0.083 0.000 1.073 20 V CB -0.031 31.728 31.823 -0.107 0.000 0.699 20 V HN 0.164 nan 8.190 nan 0.000 0.463 21 L N -0.014 121.168 121.223 -0.068 0.000 2.693 21 L HA 0.404 4.744 4.340 -0.001 0.000 0.235 21 L C 1.805 178.679 176.870 0.006 0.000 1.127 21 L CA 0.744 55.576 54.840 -0.014 0.000 0.914 21 L CB -0.150 41.900 42.059 -0.015 0.000 1.193 21 L HN 0.499 nan 8.230 nan 0.000 0.502 22 G N 2.314 111.094 108.800 -0.033 0.000 2.186 22 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.266 22 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.266 22 G C 0.290 175.180 174.900 -0.017 0.000 0.982 22 G CA 0.951 46.037 45.100 -0.024 0.000 0.670 22 G HN 0.530 nan 8.290 nan 0.000 0.533 23 I N -2.334 118.219 120.570 -0.027 0.000 2.509 23 I HA 0.794 4.963 4.170 -0.001 0.000 0.293 23 I C -0.297 175.770 176.117 -0.082 0.000 1.020 23 I CA -1.246 60.044 61.300 -0.015 0.000 1.088 23 I CB 1.761 39.794 38.000 0.056 0.000 1.267 23 I HN 0.005 nan 8.210 nan 0.000 0.430 24 E N 7.604 127.772 120.200 -0.054 0.000 2.289 24 E HA 0.411 4.760 4.350 -0.001 0.000 0.278 24 E C -2.286 174.320 176.600 0.010 0.000 1.032 24 E CA -1.547 54.817 56.400 -0.061 0.000 0.854 24 E CB 1.039 30.771 29.700 0.053 0.000 1.046 24 E HN 0.525 nan 8.360 nan 0.000 0.409 25 P HA 0.310 nan 4.420 nan 0.000 0.290 25 P C -1.295 176.073 177.300 0.113 0.000 1.302 25 P CA -0.904 62.216 63.100 0.033 0.000 0.893 25 P CB 1.452 33.127 31.700 -0.040 0.000 1.272 26 K N 0.491 120.929 120.400 0.063 0.000 2.263 26 K HA 0.339 4.659 4.320 -0.001 0.000 0.272 26 K C 0.037 176.662 176.600 0.041 0.000 1.033 26 K CA -0.314 56.004 56.287 0.052 0.000 0.884 26 K CB 0.828 33.350 32.500 0.037 0.000 1.107 26 K HN 0.470 nan 8.250 nan 0.000 0.460 27 T N 0.295 114.866 114.554 0.028 0.000 2.761 27 T HA 0.262 4.612 4.350 -0.001 0.000 0.296 27 T C 0.999 175.697 174.700 -0.003 0.000 0.934 27 T CA -0.799 61.308 62.100 0.012 0.000 1.091 27 T CB 1.322 70.185 68.868 -0.008 0.000 0.896 27 T HN 0.570 nan 8.240 nan 0.000 0.515 28 G N 2.682 111.485 108.800 0.005 0.000 2.679 28 G HA2 0.224 4.183 3.960 -0.001 0.000 0.158 28 G HA3 0.224 4.183 3.960 -0.001 0.000 0.158 28 G C -0.378 174.512 174.900 -0.016 0.000 1.702 28 G CA -0.426 44.673 45.100 -0.000 0.000 1.041 28 G HN 0.859 nan 8.290 nan 0.000 0.507 29 K N 0.668 121.056 120.400 -0.020 0.000 2.413 29 K HA 0.423 4.743 4.320 -0.001 0.000 0.257 29 K C -2.649 173.928 176.600 -0.039 0.000 0.946 29 K CA -1.633 54.637 56.287 -0.029 0.000 0.823 29 K CB 2.105 34.590 32.500 -0.023 0.000 1.109 29 K HN 0.042 nan 8.250 nan 0.000 0.427 30 P HA -0.079 nan 4.420 nan 0.000 0.260 30 P C -1.162 176.102 177.300 -0.059 0.000 1.172 30 P CA 0.243 63.309 63.100 -0.058 0.000 0.760 30 P CB 0.839 32.508 31.700 -0.052 0.000 0.773 31 S N 2.181 117.834 115.700 -0.078 0.000 2.568 31 S HA 0.659 5.129 4.470 -0.001 0.000 0.293 31 S C -0.775 173.776 174.600 -0.081 0.000 1.089 31 S CA -0.542 57.614 58.200 -0.073 0.000 0.945 31 S CB 0.995 64.150 63.200 -0.075 0.000 1.077 31 S HN 0.273 nan 8.310 nan 0.000 0.485 32 T N 2.931 117.446 114.554 -0.064 0.000 2.770 32 T HA 0.602 4.952 4.350 -0.001 0.000 0.283 32 T C -0.243 174.419 174.700 -0.063 0.000 0.988 32 T CA -0.587 61.479 62.100 -0.057 0.000 0.957 32 T CB 0.888 69.730 68.868 -0.043 0.000 0.930 32 T HN 0.854 nan 8.240 nan 0.000 0.443 33 V N 0.475 120.354 119.914 -0.059 0.000 2.960 33 V HA 0.675 4.795 4.120 -0.001 0.000 0.315 33 V C 0.937 176.977 176.094 -0.090 0.000 1.087 33 V CA -0.858 61.394 62.300 -0.081 0.000 0.982 33 V CB 1.810 33.607 31.823 -0.045 0.000 1.039 33 V HN 0.826 nan 8.190 nan 0.000 0.437 34 S N 0.296 115.880 115.700 -0.192 0.000 2.527 34 S HA 0.159 4.628 4.470 -0.001 0.000 0.222 34 S C 0.471 175.020 174.600 -0.084 0.000 0.985 34 S CA 0.923 59.028 58.200 -0.159 0.000 0.921 34 S CB -0.807 62.277 63.200 -0.194 0.000 0.772 34 S HN 1.584 nan 8.310 nan 0.000 0.529 35 H N -1.521 117.564 119.070 0.024 0.000 2.904 35 H HA 0.534 5.090 4.556 -0.001 0.000 0.290 35 H C -1.635 173.724 175.328 0.052 0.000 1.437 35 H CA -1.429 54.629 56.048 0.017 0.000 1.147 35 H CB -0.209 29.543 29.762 -0.015 0.000 1.824 35 H HN 0.058 nan 8.280 nan 0.000 0.505 36 I N 1.632 122.364 120.570 0.270 0.000 2.297 36 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 36 I C -0.096 176.058 176.117 0.062 0.000 1.033 36 I CA -0.407 60.923 61.300 0.050 0.000 1.253 36 I CB 0.875 38.736 38.000 -0.232 0.000 1.396 36 I HN 0.374 nan 8.210 nan 0.000 0.476 37 E N 7.359 127.646 120.200 0.145 0.000 2.044 37 E HA 0.331 4.681 4.350 -0.001 0.000 0.282 37 E C -0.238 176.363 176.600 0.003 0.000 1.031 37 E CA -0.502 55.946 56.400 0.080 0.000 0.824 37 E CB 1.230 31.020 29.700 0.150 0.000 1.076 37 E HN 0.509 nan 8.360 nan 0.000 0.395 38 I N 6.954 127.497 120.570 -0.045 0.000 2.389 38 I HA 0.034 4.204 4.170 -0.001 0.000 0.295 38 I C -1.088 174.983 176.117 -0.076 0.000 1.117 38 I CA -0.979 60.292 61.300 -0.049 0.000 1.317 38 I CB 0.550 38.523 38.000 -0.046 0.000 1.431 38 I HN 0.215 nan 8.210 nan 0.000 0.521 39 P HA 0.096 nan 4.420 nan 0.000 0.257 39 P C 0.020 176.936 177.300 -0.640 0.000 1.281 39 P CA 0.734 63.624 63.100 -0.349 0.000 0.826 39 P CB 0.455 31.926 31.700 -0.382 0.000 1.237 40 H N -1.797 117.263 119.070 -0.018 0.000 2.960 40 H HA 0.370 4.926 4.556 -0.000 0.000 0.303 40 H C 0.474 175.751 175.328 -0.086 0.000 1.412 40 H CA -0.480 55.535 56.048 -0.055 0.000 1.227 40 H CB 1.236 30.957 29.762 -0.067 0.000 1.912 40 H HN -0.276 nan 8.280 nan 0.000 0.583 41 S N -0.169 115.545 115.700 0.024 0.000 2.505 41 S HA 0.261 4.730 4.470 -0.001 0.000 0.216 41 S C 0.590 175.097 174.600 -0.154 0.000 1.018 41 S CA -0.146 58.016 58.200 -0.064 0.000 0.911 41 S CB 0.592 63.756 63.200 -0.060 0.000 0.818 41 S HN 0.198 nan 8.310 nan 0.000 0.497 42 L N 2.938 123.966 121.223 -0.325 0.000 2.325 42 L HA 0.602 4.941 4.340 -0.001 0.000 0.281 42 L C -0.650 175.907 176.870 -0.521 0.000 1.004 42 L CA -0.776 53.739 54.840 -0.541 0.000 0.823 42 L CB 1.778 43.250 42.059 -0.979 0.000 1.236 42 L HN 0.022 nan 8.230 nan 0.000 0.415 43 V N -0.169 119.663 119.914 -0.137 0.000 2.815 43 V HA 0.726 4.846 4.120 -0.001 0.000 0.314 43 V C -0.207 176.058 176.094 0.286 0.000 1.064 43 V CA -0.377 62.014 62.300 0.151 0.000 0.952 43 V CB 1.937 33.829 31.823 0.115 0.000 1.020 43 V HN 0.668 nan 8.190 nan 0.000 0.439 44 T N 2.809 117.635 114.554 0.453 0.000 2.840 44 T HA 0.639 4.988 4.350 -0.001 0.000 0.287 44 T C -0.599 174.288 174.700 0.312 0.000 0.991 44 T CA -0.317 62.004 62.100 0.368 0.000 0.964 44 T CB 1.394 70.485 68.868 0.372 0.000 0.954 44 T HN 0.729 nan 8.240 nan 0.000 0.438 45 V N 5.446 125.480 119.914 0.200 0.000 2.459 45 V HA 0.611 4.731 4.120 -0.001 0.000 0.295 45 V C -0.303 175.871 176.094 0.133 0.000 1.029 45 V CA -0.769 61.625 62.300 0.157 0.000 0.874 45 V CB 1.429 33.315 31.823 0.106 0.000 0.985 45 V HN 0.782 nan 8.190 nan 0.000 0.438 46 I N 3.286 123.934 120.570 0.131 0.000 2.533 46 I HA 0.644 4.814 4.170 -0.001 0.000 0.290 46 I C 0.487 176.646 176.117 0.071 0.000 1.056 46 I CA -0.486 60.874 61.300 0.100 0.000 1.057 46 I CB 2.284 40.361 38.000 0.127 0.000 1.240 46 I HN 0.716 nan 8.210 nan 0.000 0.423 47 G N 5.844 114.674 108.800 0.049 0.000 2.434 47 G HA2 0.827 4.786 3.960 -0.001 0.000 0.330 47 G HA3 0.827 4.786 3.960 -0.001 0.000 0.330 47 G C -0.843 174.074 174.900 0.028 0.000 1.155 47 G CA -0.536 44.584 45.100 0.034 0.000 0.917 47 G HN 0.493 nan 8.290 nan 0.000 0.493 48 I N 0.755 121.338 120.570 0.023 0.000 2.498 48 I HA 0.498 4.668 4.170 -0.001 0.000 0.290 48 I C 0.149 176.275 176.117 0.016 0.000 1.032 48 I CA -0.730 60.581 61.300 0.020 0.000 1.073 48 I CB 2.587 40.599 38.000 0.020 0.000 1.251 48 I HN 0.640 nan 8.210 nan 0.000 0.426 49 T N 1.020 115.584 114.554 0.017 0.000 2.901 49 T HA 0.909 5.258 4.350 -0.001 0.000 0.293 49 T C 0.173 174.887 174.700 0.023 0.000 1.084 49 T CA -0.038 62.071 62.100 0.015 0.000 1.008 49 T CB 2.120 70.994 68.868 0.010 0.000 1.170 49 T HN 1.203 nan 8.240 nan 0.000 0.509 50 G N 0.878 109.693 108.800 0.024 0.000 2.826 50 G HA2 0.003 3.963 3.960 -0.001 0.000 0.233 50 G HA3 0.003 3.963 3.960 -0.001 0.000 0.233 50 G C 1.094 176.019 174.900 0.041 0.000 1.296 50 G CA 0.373 45.494 45.100 0.035 0.000 1.001 50 G HN 1.669 nan 8.290 nan 0.000 0.576 51 G N 1.087 109.923 108.800 0.061 0.000 2.469 51 G HA2 0.255 4.214 3.960 -0.001 0.000 0.219 51 G HA3 0.255 4.214 3.960 -0.001 0.000 0.219 51 G C 1.099 176.020 174.900 0.036 0.000 1.150 51 G CA 2.224 47.359 45.100 0.059 0.000 0.763 51 G HN 1.838 nan 8.290 nan 0.000 0.561 52 I N -3.558 117.029 120.570 0.029 0.000 2.934 52 I HA 0.747 4.917 4.170 -0.001 0.000 0.306 52 I C -1.679 174.451 176.117 0.022 0.000 1.110 52 I CA -1.124 60.189 61.300 0.023 0.000 1.019 52 I CB 2.861 40.871 38.000 0.018 0.000 1.227 52 I HN -0.142 nan 8.210 nan 0.000 0.434 53 E N 3.387 123.600 120.200 0.022 0.000 2.185 53 E HA 0.687 5.037 4.350 -0.001 0.000 0.261 53 E C -0.426 176.190 176.600 0.027 0.000 0.879 53 E CA -0.651 55.761 56.400 0.019 0.000 0.756 53 E CB 2.086 31.796 29.700 0.015 0.000 1.152 53 E HN 0.999 nan 8.360 nan 0.000 0.416 54 G N 1.329 110.145 108.800 0.026 0.000 2.435 54 G HA2 0.481 4.441 3.960 -0.001 0.000 0.296 54 G HA3 0.481 4.441 3.960 -0.001 0.000 0.296 54 G C -1.140 173.782 174.900 0.037 0.000 1.240 54 G CA -0.187 44.936 45.100 0.038 0.000 0.872 54 G HN 0.501 nan 8.290 nan 0.000 0.480 55 S N -1.660 114.067 115.700 0.045 0.000 2.685 55 S HA 0.808 5.278 4.470 -0.001 0.000 0.282 55 S C -1.968 172.654 174.600 0.036 0.000 1.159 55 S CA -0.746 57.482 58.200 0.046 0.000 0.833 55 S CB 2.127 65.363 63.200 0.059 0.000 1.151 55 S HN 1.409 nan 8.310 nan 0.000 0.485 56 L N 1.073 122.318 121.223 0.038 0.000 2.404 56 L HA 0.655 4.995 4.340 -0.001 0.000 0.272 56 L C -1.623 175.248 176.870 0.001 0.000 0.980 56 L CA -0.751 54.079 54.840 -0.016 0.000 0.836 56 L CB 1.044 43.108 42.059 0.008 0.000 1.238 56 L HN 0.824 nan 8.230 nan 0.000 0.408 57 I N 5.830 126.372 120.570 -0.046 0.000 2.464 57 I HA 0.273 4.443 4.170 -0.001 0.000 0.277 57 I C -0.958 175.180 176.117 0.036 0.000 1.040 57 I CA -0.605 60.725 61.300 0.049 0.000 1.153 57 I CB 0.695 38.733 38.000 0.064 0.000 1.274 57 I HN 0.456 nan 8.210 nan 0.000 0.469 58 Y N 3.675 124.100 120.300 0.208 0.000 2.377 58 Y HA 0.275 4.825 4.550 -0.001 0.000 0.330 58 Y C 0.929 177.113 175.900 0.474 0.000 1.108 58 Y CA 0.218 58.495 58.100 0.294 0.000 1.308 58 Y CB 1.129 39.695 38.460 0.177 0.000 1.216 58 Y HN 0.412 nan 8.280 nan 0.000 0.518 59 S N 5.158 121.239 115.700 0.635 0.000 2.519 59 S HA 0.777 5.247 4.470 -0.001 0.000 0.309 59 S C -1.152 173.766 174.600 0.530 0.000 1.100 59 S CA -0.659 57.861 58.200 0.533 0.000 1.059 59 S CB -0.015 63.402 63.200 0.361 0.000 1.008 59 S HN 0.556 nan 8.310 nan 0.000 0.478 60 F N 0.900 120.781 119.950 -0.114 0.000 2.711 60 F HA 0.763 5.289 4.527 -0.000 0.000 0.313 60 F C -0.111 175.425 175.800 -0.440 0.000 1.141 60 F CA -1.245 56.371 58.000 -0.639 0.000 0.941 60 F CB 0.804 39.323 39.000 -0.801 0.000 1.349 60 F HN 0.426 nan 8.300 nan 0.000 0.464 61 S N -0.208 115.191 115.700 -0.502 0.000 2.713 61 S HA 0.330 4.799 4.470 -0.001 0.000 0.283 61 S C 0.832 175.324 174.600 -0.181 0.000 1.161 61 S CA 0.059 58.109 58.200 -0.250 0.000 0.999 61 S CB 1.461 64.606 63.200 -0.092 0.000 1.039 61 S HN 0.920 nan 8.310 nan 0.000 0.548 62 S N 0.021 115.650 115.700 -0.119 0.000 2.359 62 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 62 S C 1.742 176.337 174.600 -0.009 0.000 1.035 62 S CA 1.837 59.998 58.200 -0.064 0.000 1.018 62 S CB -0.830 62.345 63.200 -0.042 0.000 0.876 62 S HN 0.838 nan 8.310 nan 0.000 0.448 63 E N -0.456 119.739 120.200 -0.008 0.000 2.058 63 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 63 E C 1.882 178.500 176.600 0.030 0.000 0.997 63 E CA 1.695 58.102 56.400 0.012 0.000 0.801 63 E CB -0.370 29.337 29.700 0.012 0.000 0.746 63 E HN 0.547 nan 8.360 nan 0.000 0.450 64 T N 0.629 115.189 114.554 0.010 0.000 2.833 64 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 64 T C 1.752 176.541 174.700 0.148 0.000 1.054 64 T CA 1.075 63.197 62.100 0.036 0.000 1.135 64 T CB -0.199 68.535 68.868 -0.222 0.000 0.869 64 T HN 0.333 nan 8.240 nan 0.000 0.466 65 A N 1.503 124.427 122.820 0.173 0.000 1.873 65 A HA 0.043 4.363 4.320 -0.001 0.000 0.215 65 A C 2.249 179.919 177.584 0.143 0.000 1.186 65 A CA 1.098 53.297 52.037 0.270 0.000 0.616 65 A CB -0.753 18.394 19.000 0.244 0.000 0.823 65 A HN 0.492 nan 8.150 nan 0.000 0.442 66 L N -0.670 120.603 121.223 0.083 0.000 2.141 66 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 66 L C 2.369 179.255 176.870 0.027 0.000 1.094 66 L CA 1.489 56.357 54.840 0.046 0.000 0.763 66 L CB -0.530 41.573 42.059 0.074 0.000 0.908 66 L HN 0.340 nan 8.230 nan 0.000 0.437 67 K N -0.154 120.258 120.400 0.020 0.000 2.211 67 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 67 K C 2.062 178.661 176.600 -0.002 0.000 1.050 67 K CA 0.831 57.044 56.287 -0.124 0.000 0.945 67 K CB -0.095 32.208 32.500 -0.328 0.000 0.732 67 K HN 0.134 nan 8.250 nan 0.000 0.451 68 V N 0.981 121.023 119.914 0.213 0.000 2.379 68 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 68 V C 2.271 178.403 176.094 0.064 0.000 1.044 68 V CA 1.256 63.703 62.300 0.244 0.000 1.036 68 V CB -0.173 31.778 31.823 0.214 0.000 0.664 68 V HN 0.037 nan 8.190 nan 0.000 0.453 69 V N 0.045 119.945 119.914 -0.023 0.000 2.220 69 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 69 V C 2.533 178.589 176.094 -0.064 0.000 1.049 69 V CA 2.472 64.679 62.300 -0.156 0.000 1.003 69 V CB -1.254 30.304 31.823 -0.441 0.000 0.634 69 V HN 0.547 nan 8.190 nan 0.000 0.444 70 S N 0.718 116.418 115.700 -0.001 0.000 2.365 70 S HA -0.252 4.218 4.470 -0.001 0.000 0.225 70 S C 2.183 176.794 174.600 0.018 0.000 1.039 70 S CA 1.649 59.880 58.200 0.051 0.000 1.033 70 S CB -0.744 62.473 63.200 0.028 0.000 0.887 70 S HN 0.702 nan 8.310 nan 0.000 0.447 71 A N 0.518 123.343 122.820 0.008 0.000 2.076 71 A HA -0.017 4.303 4.320 -0.001 0.000 0.220 71 A C 2.053 179.658 177.584 0.036 0.000 1.160 71 A CA 1.365 53.427 52.037 0.042 0.000 0.653 71 A CB -0.486 18.611 19.000 0.161 0.000 0.801 71 A HN 0.510 nan 8.150 nan 0.000 0.455 72 M N -1.712 117.898 119.600 0.016 0.000 2.557 72 M HA 0.196 4.676 4.480 -0.001 0.000 0.262 72 M C 0.460 176.764 176.300 0.007 0.000 1.168 72 M CA 0.475 55.774 55.300 -0.003 0.000 1.194 72 M CB 0.065 32.646 32.600 -0.031 0.000 1.311 72 M HN 0.126 nan 8.290 nan 0.000 0.489 73 M N 1.611 121.224 119.600 0.023 0.000 3.705 73 M HA 0.136 4.615 4.480 -0.001 0.000 0.191 73 M C 0.909 177.238 176.300 0.049 0.000 1.570 73 M CA 0.327 55.660 55.300 0.055 0.000 1.714 73 M CB -1.964 30.715 32.600 0.130 0.000 1.148 73 M HN 0.623 nan 8.290 nan 0.000 0.547 74 G N 0.718 109.535 108.800 0.028 0.000 2.225 74 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.272 74 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.272 74 G C 0.968 175.880 174.900 0.019 0.000 0.996 74 G CA 0.805 45.917 45.100 0.021 0.000 0.710 74 G HN 1.144 nan 8.290 nan 0.000 0.522 75 G N -2.262 106.552 108.800 0.023 0.000 2.136 75 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 75 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 75 G C 0.798 175.708 174.900 0.016 0.000 0.989 75 G CA 1.318 46.426 45.100 0.014 0.000 0.682 75 G HN 0.600 nan 8.290 nan 0.000 0.522 76 M N -0.066 119.554 119.600 0.034 0.000 2.063 76 M HA 0.432 4.911 4.480 -0.001 0.000 0.170 76 M C 1.067 177.388 176.300 0.034 0.000 0.946 76 M CA 0.221 55.538 55.300 0.028 0.000 1.454 76 M CB -0.625 31.993 32.600 0.030 0.000 0.925 76 M HN 0.318 nan 8.290 nan 0.000 0.711 77 E N -0.997 119.220 120.200 0.028 0.000 2.277 77 E HA 0.391 4.741 4.350 -0.001 0.000 0.266 77 E C -2.070 174.559 176.600 0.048 0.000 0.901 77 E CA -0.342 56.074 56.400 0.026 0.000 0.782 77 E CB 2.041 31.730 29.700 -0.019 0.000 1.228 77 E HN 0.408 nan 8.360 nan 0.000 0.424 78 Y N 2.186 122.476 120.300 -0.017 0.000 2.358 78 Y HA 0.208 4.758 4.550 -0.001 0.000 0.324 78 Y C -0.428 175.468 175.900 -0.007 0.000 1.123 78 Y CA -0.378 57.717 58.100 -0.008 0.000 1.067 78 Y CB 1.512 39.971 38.460 -0.001 0.000 1.230 78 Y HN 0.570 nan 8.280 nan 0.000 0.429 79 N N 0.856 119.600 118.700 0.073 0.000 2.606 79 N HA 0.126 4.866 4.740 -0.001 0.000 0.208 79 N C -0.582 174.998 175.510 0.118 0.000 1.046 79 N CA -0.013 53.082 53.050 0.075 0.000 0.891 79 N CB 0.257 38.743 38.487 -0.002 0.000 1.344 79 N HN 0.518 nan 8.380 nan 0.000 0.437 80 Q N 0.286 120.158 119.800 0.121 0.000 2.260 80 Q HA 0.364 4.704 4.340 -0.001 0.000 0.238 80 Q C -0.892 175.243 176.000 0.225 0.000 0.948 80 Q CA -0.551 55.330 55.803 0.130 0.000 0.895 80 Q CB 1.790 30.573 28.738 0.075 0.000 1.218 80 Q HN 0.075 nan 8.270 nan 0.000 0.470 81 L N 3.515 124.818 121.223 0.134 0.000 2.589 81 L HA 0.159 4.498 4.340 -0.001 0.000 0.244 81 L C -0.673 176.253 176.870 0.093 0.000 1.159 81 L CA -0.111 54.792 54.840 0.105 0.000 1.074 81 L CB -0.278 41.813 42.059 0.054 0.000 1.391 81 L HN 0.568 nan 8.230 nan 0.000 0.423 82 D N -0.251 120.234 120.400 0.141 0.000 2.451 82 D HA 0.017 4.656 4.640 -0.001 0.000 0.259 82 D C 0.685 177.032 176.300 0.078 0.000 1.201 82 D CA -0.388 53.675 54.000 0.105 0.000 1.028 82 D CB 0.796 41.672 40.800 0.125 0.000 1.095 82 D HN 0.278 nan 8.370 nan 0.000 0.539 83 E N -0.759 119.477 120.200 0.060 0.000 2.114 83 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 83 E C 1.886 178.508 176.600 0.038 0.000 1.008 83 E CA 0.981 57.406 56.400 0.043 0.000 0.810 83 E CB -0.089 29.633 29.700 0.036 0.000 0.739 83 E HN 0.409 nan 8.360 nan 0.000 0.456 84 L N 0.209 121.467 121.223 0.060 0.000 1.970 84 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 84 L C 2.417 179.274 176.870 -0.022 0.000 1.071 84 L CA 1.683 56.551 54.840 0.047 0.000 0.751 84 L CB -0.560 41.570 42.059 0.117 0.000 0.889 84 L HN 0.219 nan 8.230 nan 0.000 0.432 85 A N 0.050 122.829 122.820 -0.068 0.000 1.927 85 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 85 A C 2.143 179.672 177.584 -0.092 0.000 1.185 85 A CA 2.145 54.044 52.037 -0.229 0.000 0.639 85 A CB -0.868 17.998 19.000 -0.223 0.000 0.820 85 A HN 0.549 nan 8.150 nan 0.000 0.451 86 L N -0.918 120.293 121.223 -0.020 0.000 2.027 86 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 86 L C 2.812 179.685 176.870 0.005 0.000 1.074 86 L CA 1.522 56.371 54.840 0.014 0.000 0.745 86 L CB -0.606 41.469 42.059 0.027 0.000 0.898 86 L HN 0.298 nan 8.230 nan 0.000 0.433 87 S N -0.106 115.591 115.700 -0.005 0.000 2.419 87 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 87 S C 2.132 176.714 174.600 -0.030 0.000 1.016 87 S CA 1.131 59.325 58.200 -0.010 0.000 0.974 87 S CB -0.244 62.953 63.200 -0.003 0.000 0.786 87 S HN 0.492 nan 8.310 nan 0.000 0.492 88 A N 1.599 124.389 122.820 -0.050 0.000 1.872 88 A HA 0.042 4.361 4.320 -0.001 0.000 0.214 88 A C 2.012 179.547 177.584 -0.081 0.000 1.187 88 A CA 0.901 52.895 52.037 -0.073 0.000 0.614 88 A CB -0.643 18.291 19.000 -0.109 0.000 0.826 88 A HN 0.460 nan 8.150 nan 0.000 0.442 89 I N -0.092 120.443 120.570 -0.058 0.000 2.151 89 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 89 I C 2.669 178.727 176.117 -0.099 0.000 1.080 89 I CA 1.391 62.660 61.300 -0.052 0.000 1.339 89 I CB -0.701 37.357 38.000 0.097 0.000 1.039 89 I HN 0.423 nan 8.210 nan 0.000 0.409 90 G N 0.106 108.878 108.800 -0.047 0.000 2.402 90 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 90 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 90 G C 1.502 176.346 174.900 -0.093 0.000 1.162 90 G CA 0.787 45.855 45.100 -0.053 0.000 0.777 90 G HN 0.316 nan 8.290 nan 0.000 0.539 91 E N 0.041 120.191 120.200 -0.082 0.000 2.118 91 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 91 E C 2.284 178.806 176.600 -0.130 0.000 0.992 91 E CA 0.695 57.044 56.400 -0.085 0.000 0.804 91 E CB -0.394 29.265 29.700 -0.067 0.000 0.741 91 E HN 0.303 nan 8.360 nan 0.000 0.458 92 L N -0.281 120.833 121.223 -0.181 0.000 1.994 92 L HA 0.005 4.345 4.340 -0.001 0.000 0.208 92 L C 2.228 178.890 176.870 -0.346 0.000 1.071 92 L CA 2.467 57.154 54.840 -0.256 0.000 0.745 92 L CB -1.110 40.763 42.059 -0.310 0.000 0.892 92 L HN 0.245 nan 8.230 nan 0.000 0.431 93 G N -1.252 107.278 108.800 -0.450 0.000 2.422 93 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.218 93 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.218 93 G C 1.476 176.268 174.900 -0.180 0.000 1.140 93 G CA 0.876 45.639 45.100 -0.562 0.000 0.775 93 G HN 0.512 nan 8.290 nan 0.000 0.545 94 N N 0.041 118.667 118.700 -0.125 0.000 2.142 94 N HA -0.015 4.724 4.740 -0.001 0.000 0.186 94 N C 2.305 177.784 175.510 -0.051 0.000 1.023 94 N CA 1.077 54.095 53.050 -0.053 0.000 0.852 94 N CB -0.208 38.253 38.487 -0.044 0.000 0.998 94 N HN 0.291 nan 8.380 nan 0.000 0.424 95 M N -0.775 118.776 119.600 -0.081 0.000 2.296 95 M HA -0.087 4.393 4.480 -0.001 0.000 0.265 95 M C 1.634 177.898 176.300 -0.060 0.000 1.064 95 M CA 1.138 56.396 55.300 -0.069 0.000 1.109 95 M CB -0.200 32.348 32.600 -0.086 0.000 1.396 95 M HN 0.175 nan 8.290 nan 0.000 0.430 96 T N 0.866 115.380 114.554 -0.067 0.000 2.668 96 T HA -0.049 4.301 4.350 -0.001 0.000 0.258 96 T C 1.986 176.695 174.700 0.015 0.000 1.051 96 T CA 1.540 63.628 62.100 -0.021 0.000 1.155 96 T CB -0.428 68.460 68.868 0.033 0.000 0.864 96 T HN 0.474 nan 8.240 nan 0.000 0.413 97 A N 1.477 124.325 122.820 0.047 0.000 1.948 97 A HA -0.009 4.310 4.320 -0.001 0.000 0.220 97 A C 2.580 180.168 177.584 0.006 0.000 1.177 97 A CA 2.060 54.123 52.037 0.043 0.000 0.636 97 A CB -1.456 17.581 19.000 0.063 0.000 0.815 97 A HN 0.539 nan 8.150 nan 0.000 0.449 98 G N -0.916 107.880 108.800 -0.007 0.000 2.422 98 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 98 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 98 G C 1.660 176.541 174.900 -0.032 0.000 1.146 98 G CA 1.167 46.256 45.100 -0.018 0.000 0.769 98 G HN 0.567 nan 8.290 nan 0.000 0.547 99 K N -0.483 119.897 120.400 -0.034 0.000 2.137 99 K HA 0.100 4.420 4.320 -0.001 0.000 0.202 99 K C 2.381 178.944 176.600 -0.061 0.000 1.052 99 K CA 0.474 56.732 56.287 -0.048 0.000 0.961 99 K CB -0.157 32.319 32.500 -0.040 0.000 0.741 99 K HN 0.249 nan 8.250 nan 0.000 0.452 100 L N 1.172 122.371 121.223 -0.039 0.000 2.042 100 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 100 L C 2.087 178.917 176.870 -0.066 0.000 1.076 100 L CA 2.156 56.971 54.840 -0.043 0.000 0.749 100 L CB -0.825 41.224 42.059 -0.016 0.000 0.893 100 L HN 0.125 nan 8.230 nan 0.000 0.432 101 A N -0.430 122.357 122.820 -0.054 0.000 1.883 101 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 101 A C 2.466 179.981 177.584 -0.115 0.000 1.186 101 A CA 2.253 54.253 52.037 -0.061 0.000 0.624 101 A CB -0.778 18.202 19.000 -0.033 0.000 0.822 101 A HN 0.619 nan 8.150 nan 0.000 0.444 102 M N -0.784 118.736 119.600 -0.133 0.000 2.213 102 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 102 M C 1.840 177.845 176.300 -0.492 0.000 1.062 102 M CA 1.758 56.922 55.300 -0.226 0.000 1.105 102 M CB -0.145 32.367 32.600 -0.147 0.000 1.385 102 M HN 0.356 nan 8.290 nan 0.000 0.417 103 K N -0.093 120.102 120.400 -0.342 0.000 2.167 103 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 103 K C 1.855 178.297 176.600 -0.263 0.000 1.052 103 K CA 0.824 56.904 56.287 -0.346 0.000 0.956 103 K CB -0.034 32.372 32.500 -0.157 0.000 0.735 103 K HN 0.392 nan 8.250 nan 0.000 0.451 104 L N 0.953 122.063 121.223 -0.189 0.000 2.093 104 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 104 L C 2.450 179.230 176.870 -0.151 0.000 1.085 104 L CA 1.004 55.768 54.840 -0.126 0.000 0.755 104 L CB -0.199 41.807 42.059 -0.087 0.000 0.904 104 L HN 0.149 nan 8.230 nan 0.000 0.435 105 E N 0.197 120.276 120.200 -0.201 0.000 2.118 105 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 105 E C 1.878 178.462 176.600 -0.027 0.000 0.992 105 E CA 1.643 57.931 56.400 -0.186 0.000 0.804 105 E CB -0.183 29.452 29.700 -0.108 0.000 0.741 105 E HN 0.583 nan 8.360 nan 0.000 0.458 106 H N -1.043 117.967 119.070 -0.099 0.000 2.555 106 H HA 0.116 4.672 4.556 -0.001 0.000 0.269 106 H C 0.760 176.054 175.328 -0.057 0.000 0.988 106 H CA 0.212 56.219 56.048 -0.067 0.000 1.178 106 H CB 0.375 30.112 29.762 -0.042 0.000 1.373 106 H HN 0.117 nan 8.280 nan 0.000 0.588 107 L N -0.346 120.899 121.223 0.037 0.000 3.014 107 L HA 0.317 4.657 4.340 -0.001 0.000 0.263 107 L C 1.323 178.190 176.870 -0.005 0.000 1.207 107 L CA 0.320 55.168 54.840 0.013 0.000 1.017 107 L CB 0.837 42.896 42.059 -0.000 0.000 1.360 107 L HN 0.490 nan 8.230 nan 0.000 0.560 108 G N 0.832 109.615 108.800 -0.028 0.000 2.850 108 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.207 108 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.207 108 G C 0.336 175.207 174.900 -0.048 0.000 1.302 108 G CA -0.534 44.557 45.100 -0.014 0.000 0.832 108 G HN 0.313 nan 8.290 nan 0.000 0.543 109 K N 2.035 122.413 120.400 -0.036 0.000 2.436 109 K HA 0.377 4.696 4.320 -0.001 0.000 0.282 109 K C -0.711 175.839 176.600 -0.083 0.000 1.044 109 K CA 0.158 56.447 56.287 0.004 0.000 1.028 109 K CB 0.246 32.748 32.500 0.004 0.000 0.919 109 K HN 0.579 nan 8.250 nan 0.000 0.474 110 H N 0.806 119.881 119.070 0.009 0.000 2.556 110 H HA 0.280 4.835 4.556 -0.001 0.000 0.310 110 H C -0.163 175.167 175.328 0.004 0.000 1.057 110 H CA -0.733 55.321 56.048 0.008 0.000 1.264 110 H CB 0.997 30.766 29.762 0.011 0.000 1.404 110 H HN 0.402 nan 8.280 nan 0.000 0.462 111 V N 0.239 120.202 119.914 0.081 0.000 2.962 111 V HA 0.626 4.745 4.120 -0.001 0.000 0.313 111 V C -0.604 175.513 176.094 0.040 0.000 1.099 111 V CA -0.984 61.347 62.300 0.052 0.000 0.971 111 V CB 2.669 34.506 31.823 0.023 0.000 1.028 111 V HN 0.551 nan 8.190 nan 0.000 0.430 112 D N 2.260 122.680 120.400 0.032 0.000 2.269 112 D HA 0.719 5.359 4.640 -0.001 0.000 0.244 112 D C -0.780 175.531 176.300 0.019 0.000 0.992 112 D CA -0.334 53.681 54.000 0.025 0.000 0.894 112 D CB 1.840 42.655 40.800 0.024 0.000 1.248 112 D HN 0.571 nan 8.370 nan 0.000 0.468 113 I N 0.969 121.549 120.570 0.017 0.000 2.493 113 I HA 0.312 4.482 4.170 -0.001 0.000 0.298 113 I C 0.645 176.773 176.117 0.017 0.000 0.998 113 I CA -0.456 60.855 61.300 0.018 0.000 1.137 113 I CB 1.570 39.579 38.000 0.015 0.000 1.310 113 I HN 0.268 nan 8.210 nan 0.000 0.445 114 T N 6.412 120.979 114.554 0.021 0.000 2.918 114 T HA 0.499 4.849 4.350 -0.001 0.000 0.283 114 T C -2.404 172.310 174.700 0.023 0.000 1.001 114 T CA -1.386 60.726 62.100 0.020 0.000 1.041 114 T CB 1.422 70.303 68.868 0.021 0.000 1.028 114 T HN 0.259 nan 8.240 nan 0.000 0.511 115 P HA 0.332 nan 4.420 nan 0.000 0.274 115 P C -2.446 174.871 177.300 0.029 0.000 1.237 115 P CA -1.232 61.879 63.100 0.019 0.000 0.793 115 P CB 0.141 31.850 31.700 0.014 0.000 0.977 116 P HA 0.184 nan 4.420 nan 0.000 0.278 116 P C -0.939 176.391 177.300 0.050 0.000 1.258 116 P CA -0.028 63.102 63.100 0.050 0.000 0.811 116 P CB 0.731 32.456 31.700 0.042 0.000 1.063 117 T N 0.664 115.259 114.554 0.068 0.000 2.965 117 T HA 0.301 4.650 4.350 -0.001 0.000 0.306 117 T C -0.367 174.382 174.700 0.082 0.000 0.991 117 T CA -0.367 61.770 62.100 0.061 0.000 1.001 117 T CB 0.591 69.489 68.868 0.050 0.000 0.984 117 T HN 0.085 nan 8.240 nan 0.000 0.446 118 V N 4.176 124.137 119.914 0.077 0.000 2.465 118 V HA 0.637 4.756 4.120 -0.001 0.000 0.279 118 V C 0.140 176.266 176.094 0.052 0.000 1.045 118 V CA -0.603 61.752 62.300 0.092 0.000 0.938 118 V CB 1.224 33.108 31.823 0.102 0.000 0.986 118 V HN 0.641 nan 8.190 nan 0.000 0.467 119 V N 3.339 123.276 119.914 0.039 0.000 2.914 119 V HA 0.854 4.974 4.120 -0.001 0.000 0.314 119 V C -0.136 175.945 176.094 -0.021 0.000 1.084 119 V CA -0.420 61.888 62.300 0.013 0.000 0.963 119 V CB 2.298 34.133 31.823 0.021 0.000 1.025 119 V HN 1.061 nan 8.190 nan 0.000 0.432 120 S N 0.925 116.608 115.700 -0.028 0.000 2.564 120 S HA 1.019 5.489 4.470 -0.001 0.000 0.274 120 S C -0.440 174.139 174.600 -0.034 0.000 1.124 120 S CA -0.117 58.052 58.200 -0.051 0.000 0.869 120 S CB 2.241 65.404 63.200 -0.061 0.000 1.105 120 S HN 1.857 nan 8.310 nan 0.000 0.472 121 G N 0.794 109.571 108.800 -0.039 0.000 2.349 121 G HA2 0.494 4.454 3.960 -0.001 0.000 0.294 121 G HA3 0.494 4.454 3.960 -0.001 0.000 0.294 121 G C -2.073 172.810 174.900 -0.028 0.000 1.380 121 G CA -1.107 43.977 45.100 -0.027 0.000 0.811 121 G HN 0.764 nan 8.290 nan 0.000 0.519 122 R N 0.387 120.873 120.500 -0.023 0.000 2.294 122 R HA 0.523 4.863 4.340 -0.001 0.000 0.319 122 R C -1.052 175.234 176.300 -0.023 0.000 0.984 122 R CA -0.505 55.582 56.100 -0.022 0.000 0.861 122 R CB 1.145 31.434 30.300 -0.018 0.000 1.104 122 R HN 0.555 nan 8.270 nan 0.000 0.451 123 D N 1.945 122.329 120.400 -0.027 0.000 2.990 123 D HA -0.146 4.493 4.640 -0.001 0.000 0.245 123 D C -0.841 175.440 176.300 -0.031 0.000 1.120 123 D CA 0.546 54.528 54.000 -0.030 0.000 0.838 123 D CB -0.439 40.346 40.800 -0.026 0.000 1.000 123 D HN 0.398 nan 8.370 nan 0.000 0.420 124 L N 0.650 121.853 121.223 -0.034 0.000 2.418 124 L HA 0.451 4.790 4.340 -0.001 0.000 0.265 124 L C 0.796 177.641 176.870 -0.041 0.000 1.143 124 L CA -0.041 54.780 54.840 -0.032 0.000 0.809 124 L CB 1.106 43.148 42.059 -0.029 0.000 1.124 124 L HN 0.184 nan 8.230 nan 0.000 0.456 125 K N 3.169 123.545 120.400 -0.038 0.000 2.651 125 K HA 0.452 4.772 4.320 -0.001 0.000 0.259 125 K C -1.689 174.890 176.600 -0.035 0.000 1.017 125 K CA -0.359 55.897 56.287 -0.052 0.000 0.897 125 K CB 1.145 33.609 32.500 -0.060 0.000 1.262 125 K HN 0.478 nan 8.250 nan 0.000 0.460 126 I N 3.965 124.512 120.570 -0.039 0.000 2.339 126 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 126 I C -0.441 175.675 176.117 -0.002 0.000 0.994 126 I CA -0.974 60.321 61.300 -0.009 0.000 1.191 126 I CB 1.534 39.527 38.000 -0.011 0.000 1.343 126 I HN 0.500 nan 8.210 nan 0.000 0.458 127 K N 5.396 125.817 120.400 0.034 0.000 2.227 127 K HA 0.432 4.752 4.320 -0.001 0.000 0.280 127 K C -0.784 175.892 176.600 0.127 0.000 1.041 127 K CA -0.017 56.287 56.287 0.029 0.000 0.905 127 K CB 1.334 33.852 32.500 0.031 0.000 1.068 127 K HN 0.489 nan 8.250 nan 0.000 0.470 128 S N 3.214 118.960 115.700 0.077 0.000 2.648 128 S HA 0.716 5.185 4.470 -0.001 0.000 0.305 128 S C -1.407 173.279 174.600 0.143 0.000 1.094 128 S CA -0.641 57.689 58.200 0.217 0.000 0.983 128 S CB 0.308 63.592 63.200 0.139 0.000 1.101 128 S HN 0.433 nan 8.310 nan 0.000 0.514 129 F N 1.078 121.044 119.950 0.028 0.000 2.520 129 F HA 0.750 5.276 4.527 -0.000 0.000 0.322 129 F C 0.897 176.712 175.800 0.025 0.000 1.103 129 F CA 0.119 58.134 58.000 0.025 0.000 0.926 129 F CB 1.476 40.488 39.000 0.019 0.000 1.154 129 F HN 0.882 nan 8.300 nan 0.000 0.453 130 G N 0.498 109.389 108.800 0.152 0.000 2.610 130 G HA2 0.066 4.025 3.960 -0.001 0.000 0.304 130 G HA3 0.066 4.025 3.960 -0.001 0.000 0.304 130 G C -1.336 173.599 174.900 0.059 0.000 1.309 130 G CA -0.637 44.523 45.100 0.101 0.000 0.906 130 G HN 1.013 nan 8.290 nan 0.000 0.521 131 V N 0.389 120.331 119.914 0.045 0.000 2.775 131 V HA 0.707 4.827 4.120 -0.001 0.000 0.299 131 V C 0.638 176.752 176.094 0.034 0.000 1.062 131 V CA -0.108 62.209 62.300 0.028 0.000 1.063 131 V CB 0.669 32.502 31.823 0.017 0.000 0.994 131 V HN 0.819 nan 8.190 nan 0.000 0.483 132 I N 6.201 126.786 120.570 0.025 0.000 2.545 132 I HA 0.462 4.631 4.170 -0.001 0.000 0.292 132 I C -1.012 175.102 176.117 -0.004 0.000 1.040 132 I CA -0.800 60.521 61.300 0.035 0.000 1.068 132 I CB 1.822 39.870 38.000 0.080 0.000 1.251 132 I HN 0.595 nan 8.210 nan 0.000 0.424 133 L N 6.344 127.552 121.223 -0.024 0.000 2.333 133 L HA 0.565 4.904 4.340 -0.001 0.000 0.280 133 L C -0.729 176.034 176.870 -0.179 0.000 1.004 133 L CA -0.215 54.579 54.840 -0.078 0.000 0.820 133 L CB 1.405 43.428 42.059 -0.061 0.000 1.247 133 L HN 0.574 nan 8.230 nan 0.000 0.416 134 K N 5.484 125.737 120.400 -0.246 0.000 2.206 134 K HA 0.626 4.945 4.320 -0.001 0.000 0.264 134 K C -1.830 174.626 176.600 -0.240 0.000 0.967 134 K CA -0.694 55.331 56.287 -0.436 0.000 0.844 134 K CB 1.237 33.463 32.500 -0.457 0.000 1.099 134 K HN 0.839 nan 8.250 nan 0.000 0.441 135 L N 7.075 128.169 121.223 -0.214 0.000 2.457 135 L HA 0.513 4.853 4.340 -0.001 0.000 0.266 135 L C -2.582 174.259 176.870 -0.048 0.000 0.979 135 L CA -1.905 52.872 54.840 -0.104 0.000 0.857 135 L CB 2.081 44.087 42.059 -0.088 0.000 1.213 135 L HN 0.653 nan 8.230 nan 0.000 0.418 136 P HA 0.361 nan 4.420 nan 0.000 0.279 136 P C -1.013 176.321 177.300 0.056 0.000 1.239 136 P CA -0.194 62.934 63.100 0.046 0.000 0.789 136 P CB 1.863 33.588 31.700 0.043 0.000 0.933 137 I N 1.105 121.737 120.570 0.104 0.000 2.582 137 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 137 I C -0.028 176.161 176.117 0.120 0.000 1.066 137 I CA -0.600 60.754 61.300 0.091 0.000 1.053 137 I CB 2.266 40.307 38.000 0.069 0.000 1.241 137 I HN 0.168 nan 8.210 nan 0.000 0.421 138 S N 3.644 119.385 115.700 0.068 0.000 2.596 138 S HA 0.431 4.901 4.470 -0.001 0.000 0.318 138 S C 0.489 175.082 174.600 -0.012 0.000 1.097 138 S CA -0.571 57.664 58.200 0.058 0.000 1.080 138 S CB 1.855 65.088 63.200 0.054 0.000 0.991 138 S HN 0.425 nan 8.310 nan 0.000 0.471 139 V N 2.652 122.512 119.914 -0.089 0.000 2.721 139 V HA 0.238 4.358 4.120 -0.001 0.000 0.236 139 V C 0.808 176.679 176.094 -0.372 0.000 1.116 139 V CA 0.823 62.891 62.300 -0.387 0.000 1.148 139 V CB -0.621 30.733 31.823 -0.782 0.000 0.886 139 V HN 0.815 nan 8.190 nan 0.000 0.490 140 F N 0.068 120.087 119.950 0.115 0.000 2.539 140 F HA 0.299 4.825 4.527 -0.001 0.000 0.277 140 F C 1.537 177.374 175.800 0.062 0.000 0.925 140 F CA 0.104 58.149 58.000 0.075 0.000 1.193 140 F CB -0.214 38.826 39.000 0.066 0.000 1.128 140 F HN -0.045 nan 8.300 nan 0.000 0.740 141 S N 0.048 115.891 115.700 0.237 0.000 2.671 141 S HA 0.265 4.734 4.470 -0.001 0.000 0.272 141 S C -0.577 174.088 174.600 0.107 0.000 1.174 141 S CA -0.717 57.571 58.200 0.146 0.000 1.004 141 S CB 0.700 63.973 63.200 0.122 0.000 1.077 141 S HN -0.000 nan 8.310 nan 0.000 0.553 142 E N 1.752 122.006 120.200 0.090 0.000 2.223 142 E HA 0.251 4.601 4.350 -0.001 0.000 0.282 142 E C -0.212 176.443 176.600 0.092 0.000 1.046 142 E CA -0.051 56.397 56.400 0.079 0.000 0.857 142 E CB 0.085 29.824 29.700 0.066 0.000 1.055 142 E HN 0.651 nan 8.360 nan 0.000 0.409 143 E N 2.843 123.101 120.200 0.097 0.000 2.230 143 E HA -0.252 4.097 4.350 -0.001 0.000 0.206 143 E C -0.540 176.152 176.600 0.153 0.000 1.309 143 E CA 0.582 57.058 56.400 0.127 0.000 0.697 143 E CB -0.650 29.120 29.700 0.116 0.000 1.146 143 E HN 0.562 nan 8.360 nan 0.000 0.363 144 D N 0.265 120.729 120.400 0.106 0.000 2.340 144 D HA 0.045 4.685 4.640 -0.001 0.000 0.220 144 D C 0.058 176.193 176.300 -0.275 0.000 1.039 144 D CA 0.285 54.256 54.000 -0.049 0.000 0.866 144 D CB -0.006 40.756 40.800 -0.064 0.000 0.913 144 D HN 0.202 nan 8.370 nan 0.000 0.523 145 F N 1.345 121.326 119.950 0.052 0.000 2.612 145 F HA 0.219 4.746 4.527 -0.001 0.000 0.332 145 F C -0.932 174.958 175.800 0.149 0.000 1.167 145 F CA -1.520 56.532 58.000 0.088 0.000 0.970 145 F CB 1.697 40.714 39.000 0.029 0.000 1.234 145 F HN -0.246 nan 8.300 nan 0.000 0.453 146 D N 3.855 124.500 120.400 0.408 0.000 2.303 146 D HA 0.519 5.159 4.640 -0.001 0.000 0.236 146 D C -1.246 175.250 176.300 0.326 0.000 1.068 146 D CA -0.420 53.775 54.000 0.326 0.000 0.830 146 D CB 1.784 42.786 40.800 0.337 0.000 1.109 146 D HN 0.513 nan 8.370 nan 0.000 0.496 147 L N 2.564 123.894 121.223 0.177 0.000 2.334 147 L HA 0.603 4.943 4.340 -0.001 0.000 0.273 147 L C -1.284 175.626 176.870 0.066 0.000 1.013 147 L CA -0.868 54.007 54.840 0.058 0.000 0.816 147 L CB 1.460 43.402 42.059 -0.194 0.000 1.278 147 L HN 0.608 nan 8.230 nan 0.000 0.431 148 H N 3.717 122.728 119.070 -0.098 0.000 2.717 148 H HA 0.531 5.086 4.556 -0.001 0.000 0.366 148 H C -1.285 174.000 175.328 -0.071 0.000 1.132 148 H CA -0.436 55.581 56.048 -0.052 0.000 1.180 148 H CB 2.202 31.963 29.762 -0.002 0.000 1.678 148 H HN 0.390 nan 8.280 nan 0.000 0.537 149 L N 2.775 124.020 121.223 0.037 0.000 2.417 149 L HA 0.441 4.781 4.340 -0.001 0.000 0.259 149 L C -0.475 176.418 176.870 0.039 0.000 1.023 149 L CA -0.476 54.372 54.840 0.013 0.000 0.901 149 L CB 0.432 42.475 42.059 -0.027 0.000 1.227 149 L HN 0.674 nan 8.230 nan 0.000 0.454 150 S N 3.337 119.078 115.700 0.068 0.000 2.565 150 S HA 0.858 5.327 4.470 -0.001 0.000 0.274 150 S C -0.161 174.475 174.600 0.060 0.000 1.309 150 S CA -0.595 57.650 58.200 0.075 0.000 1.043 150 S CB 1.654 64.918 63.200 0.106 0.000 0.939 150 S HN 0.382 nan 8.310 nan 0.000 0.504 151 V N 2.190 122.137 119.914 0.055 0.000 3.040 151 V HA 0.496 4.615 4.120 -0.001 0.000 0.312 151 V C 0.246 176.372 176.094 0.053 0.000 1.115 151 V CA -1.404 60.923 62.300 0.045 0.000 0.998 151 V CB 1.654 33.494 31.823 0.028 0.000 1.042 151 V HN 1.083 nan 8.190 nan 0.000 0.433 152 K N 0.000 120.428 120.400 0.046 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 152 K CA 0.000 56.315 56.287 0.046 0.000 0.838 152 K CB 0.000 32.520 32.500 0.033 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543