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 3gtv_1_K DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 T N 0.902 115.493 114.554 0.062 0.000 2.919 2 T HA 0.438 4.787 4.350 -0.002 0.000 0.302 2 T C 0.023 174.777 174.700 0.089 0.000 1.031 2 T CA 0.360 62.496 62.100 0.060 0.000 1.127 2 T CB 1.130 70.025 68.868 0.044 0.000 0.952 2 T HN 0.540 nan 8.240 nan 0.000 0.540 3 K N 0.459 120.908 120.400 0.082 0.000 2.469 3 K HA 0.718 5.037 4.320 -0.002 0.000 0.254 3 K C -1.154 175.493 176.600 0.077 0.000 0.939 3 K CA -0.701 55.652 56.287 0.111 0.000 0.812 3 K CB 2.013 34.580 32.500 0.113 0.000 1.301 3 K HN 0.768 nan 8.250 nan 0.000 0.433 4 A N 1.470 124.358 122.820 0.113 0.000 2.569 4 A HA 0.865 5.184 4.320 -0.002 0.000 0.290 4 A C -1.707 175.988 177.584 0.184 0.000 1.136 4 A CA -0.679 51.400 52.037 0.069 0.000 0.710 4 A CB 1.966 20.907 19.000 -0.099 0.000 1.303 4 A HN 0.448 nan 8.150 nan 0.000 0.413 5 V N -1.248 118.752 119.914 0.143 0.000 3.204 5 V HA 0.681 4.800 4.120 -0.002 0.000 0.298 5 V C -1.652 174.531 176.094 0.148 0.000 1.328 5 V CA -0.193 62.201 62.300 0.156 0.000 1.035 5 V CB 1.824 33.657 31.823 0.018 0.000 1.095 5 V HN 1.837 nan 8.190 nan 0.000 0.442 6 C N 4.386 123.779 119.300 0.155 0.000 2.701 6 C HA 0.789 5.248 4.460 -0.002 0.000 0.336 6 C C -1.050 173.973 174.990 0.056 0.000 1.123 6 C CA -0.285 58.805 59.018 0.120 0.000 1.326 6 C CB 0.909 28.788 27.740 0.232 0.000 1.833 6 C HN 0.867 nan 8.230 nan 0.000 0.473 7 V N 6.995 126.926 119.914 0.027 0.000 2.398 7 V HA 0.449 4.568 4.120 -0.002 0.000 0.286 7 V C -0.108 175.993 176.094 0.011 0.000 1.026 7 V CA -0.349 61.957 62.300 0.010 0.000 0.868 7 V CB 1.475 33.297 31.823 -0.001 0.000 0.982 7 V HN 0.722 nan 8.190 nan 0.000 0.443 8 L N 5.753 126.982 121.223 0.011 0.000 2.272 8 L HA 0.593 4.932 4.340 -0.002 0.000 0.289 8 L C -0.156 176.709 176.870 -0.008 0.000 1.032 8 L CA -0.465 54.379 54.840 0.007 0.000 0.810 8 L CB 1.067 43.141 42.059 0.024 0.000 1.205 8 L HN 0.598 nan 8.230 nan 0.000 0.422 9 K N 2.156 122.547 120.400 -0.015 0.000 2.371 9 K HA 0.841 5.160 4.320 -0.002 0.000 0.251 9 K C -0.154 176.432 176.600 -0.023 0.000 0.934 9 K CA -0.624 55.652 56.287 -0.018 0.000 0.798 9 K CB 2.747 35.238 32.500 -0.015 0.000 1.204 9 K HN 0.696 nan 8.250 nan 0.000 0.427 10 G N 0.174 108.961 108.800 -0.023 0.000 2.782 10 G HA2 0.162 4.121 3.960 -0.002 0.000 0.304 10 G HA3 0.162 4.121 3.960 -0.002 0.000 0.304 10 G C -0.824 174.065 174.900 -0.017 0.000 1.315 10 G CA -0.538 44.548 45.100 -0.024 0.000 0.791 10 G HN 0.517 nan 8.290 nan 0.000 0.519 11 D N -0.259 120.132 120.400 -0.015 0.000 2.339 11 D HA 0.201 4.841 4.640 -0.002 0.000 0.217 11 D C 1.260 177.556 176.300 -0.007 0.000 1.050 11 D CA 0.735 54.729 54.000 -0.010 0.000 0.856 11 D CB 1.141 41.936 40.800 -0.007 0.000 0.922 11 D HN 0.444 nan 8.370 nan 0.000 0.518 12 G N 1.053 109.848 108.800 -0.009 0.000 3.122 12 G HA2 0.378 4.337 3.960 -0.002 0.000 0.180 12 G HA3 0.378 4.337 3.960 -0.002 0.000 0.180 12 G C -1.928 172.966 174.900 -0.011 0.000 1.279 12 G CA -0.662 44.434 45.100 -0.007 0.000 0.987 12 G HN -0.151 nan 8.290 nan 0.000 0.589 13 P HA 0.222 nan 4.420 nan 0.000 0.253 13 P C -0.322 176.962 177.300 -0.027 0.000 1.281 13 P CA -0.013 63.077 63.100 -0.016 0.000 0.792 13 P CB 0.251 31.943 31.700 -0.013 0.000 1.193 14 V N 1.896 121.791 119.914 -0.031 0.000 2.350 14 V HA 0.311 4.430 4.120 -0.002 0.000 0.276 14 V C 0.096 176.169 176.094 -0.036 0.000 1.028 14 V CA -0.280 61.993 62.300 -0.045 0.000 0.860 14 V CB 0.627 32.415 31.823 -0.057 0.000 0.990 14 V HN 0.192 nan 8.190 nan 0.000 0.453 15 Q N 3.653 123.431 119.800 -0.037 0.000 2.340 15 Q HA 0.855 5.194 4.340 -0.002 0.000 0.276 15 Q C -0.515 175.467 176.000 -0.030 0.000 1.048 15 Q CA -0.905 54.881 55.803 -0.027 0.000 0.832 15 Q CB 2.754 31.478 28.738 -0.022 0.000 1.373 15 Q HN 0.729 nan 8.270 nan 0.000 0.409 16 G N 1.197 109.985 108.800 -0.021 0.000 2.649 16 G HA2 0.701 4.660 3.960 -0.002 0.000 0.290 16 G HA3 0.701 4.660 3.960 -0.002 0.000 0.290 16 G C -1.591 173.295 174.900 -0.022 0.000 1.426 16 G CA -0.836 44.248 45.100 -0.026 0.000 0.794 16 G HN 0.553 nan 8.290 nan 0.000 0.483 17 I N 0.688 121.232 120.570 -0.043 0.000 2.498 17 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 17 I C -0.937 175.109 176.117 -0.118 0.000 1.032 17 I CA -0.835 60.429 61.300 -0.060 0.000 1.073 17 I CB 2.167 40.127 38.000 -0.066 0.000 1.251 17 I HN 0.120 nan 8.210 nan 0.000 0.426 18 I N 5.409 125.898 120.570 -0.135 0.000 2.499 18 I HA 0.366 4.535 4.170 -0.002 0.000 0.288 18 I C -0.657 175.175 176.117 -0.475 0.000 1.048 18 I CA -0.587 60.536 61.300 -0.294 0.000 1.062 18 I CB 1.934 39.852 38.000 -0.137 0.000 1.238 18 I HN 0.558 nan 8.210 nan 0.000 0.426 19 N N 5.481 123.652 118.700 -0.881 0.000 2.466 19 N HA 0.643 5.383 4.740 -0.002 0.000 0.294 19 N C -1.238 173.605 175.510 -1.111 0.000 1.129 19 N CA -0.278 52.178 53.050 -0.990 0.000 0.931 19 N CB 2.266 39.763 38.487 -1.649 0.000 1.193 19 N HN 0.217 nan 8.380 nan 0.000 0.500 20 F N -0.011 119.705 119.950 -0.390 0.000 2.576 20 F HA 0.388 4.914 4.527 -0.001 0.000 0.313 20 F C 0.310 176.154 175.800 0.072 0.000 1.078 20 F CA -0.775 57.175 58.000 -0.084 0.000 0.921 20 F CB 2.060 41.044 39.000 -0.027 0.000 1.232 20 F HN 0.329 nan 8.300 nan 0.000 0.459 21 E N 1.943 122.394 120.200 0.418 0.000 2.287 21 E HA 0.256 4.605 4.350 -0.002 0.000 0.274 21 E C -1.757 174.998 176.600 0.258 0.000 0.896 21 E CA -0.593 56.031 56.400 0.373 0.000 0.788 21 E CB 1.782 31.799 29.700 0.528 0.000 1.244 21 E HN 0.737 nan 8.360 nan 0.000 0.408 22 Q N 4.423 124.334 119.800 0.184 0.000 2.558 22 Q HA 0.192 4.531 4.340 -0.002 0.000 0.252 22 Q C -0.137 175.922 176.000 0.099 0.000 1.015 22 Q CA -0.505 55.379 55.803 0.134 0.000 0.720 22 Q CB 0.786 29.594 28.738 0.117 0.000 1.215 22 Q HN 0.407 nan 8.270 nan 0.000 0.500 23 K N 0.526 120.979 120.400 0.087 0.000 2.089 23 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 23 K C 0.107 176.738 176.600 0.051 0.000 1.048 23 K CA 1.493 57.817 56.287 0.062 0.000 0.926 23 K CB 0.219 32.747 32.500 0.047 0.000 0.714 23 K HN 0.474 nan 8.250 nan 0.000 0.448 24 E N -1.153 119.077 120.200 0.051 0.000 2.238 24 E HA 0.123 4.472 4.350 -0.002 0.000 0.267 24 E C 0.406 177.032 176.600 0.043 0.000 0.887 24 E CA -0.233 56.191 56.400 0.041 0.000 0.769 24 E CB 1.837 31.558 29.700 0.035 0.000 1.187 24 E HN -0.063 nan 8.360 nan 0.000 0.416 25 S N 2.365 118.085 115.700 0.034 0.000 2.380 25 S HA -0.183 4.286 4.470 -0.002 0.000 0.229 25 S C 0.799 175.419 174.600 0.034 0.000 1.043 25 S CA 1.617 59.835 58.200 0.031 0.000 1.038 25 S CB 0.036 63.249 63.200 0.021 0.000 0.872 25 S HN 0.395 nan 8.310 nan 0.000 0.456 26 N N 0.814 119.534 118.700 0.033 0.000 2.338 26 N HA 0.303 5.042 4.740 -0.002 0.000 0.251 26 N C 0.055 175.591 175.510 0.042 0.000 1.199 26 N CA 0.299 53.371 53.050 0.036 0.000 0.879 26 N CB 0.941 39.444 38.487 0.027 0.000 1.159 26 N HN 0.423 nan 8.380 nan 0.000 0.514 27 G N 0.766 109.595 108.800 0.048 0.000 2.557 27 G HA2 0.550 4.510 3.960 -0.002 0.000 0.302 27 G HA3 0.550 4.510 3.960 -0.002 0.000 0.302 27 G C -2.693 172.247 174.900 0.066 0.000 1.311 27 G CA -1.011 44.120 45.100 0.051 0.000 1.030 27 G HN -0.074 nan 8.290 nan 0.000 0.509 28 P HA 0.365 nan 4.420 nan 0.000 0.274 28 P C -0.637 176.729 177.300 0.111 0.000 1.246 28 P CA -0.502 62.649 63.100 0.085 0.000 0.795 28 P CB 1.163 32.906 31.700 0.073 0.000 1.006 29 V N 1.325 121.323 119.914 0.140 0.000 2.435 29 V HA 0.304 4.423 4.120 -0.002 0.000 0.290 29 V C 0.393 176.610 176.094 0.205 0.000 1.030 29 V CA -0.575 61.840 62.300 0.192 0.000 0.881 29 V CB 1.161 33.124 31.823 0.235 0.000 0.983 29 V HN 0.423 nan 8.190 nan 0.000 0.445 30 K N 3.767 124.312 120.400 0.242 0.000 2.267 30 K HA 0.518 4.837 4.320 -0.002 0.000 0.282 30 K C -1.127 175.688 176.600 0.359 0.000 1.078 30 K CA -0.366 56.081 56.287 0.266 0.000 0.903 30 K CB 1.187 33.815 32.500 0.212 0.000 1.111 30 K HN 0.537 nan 8.250 nan 0.000 0.475 31 V N 6.408 126.454 119.914 0.219 0.000 2.318 31 V HA 0.362 4.481 4.120 -0.002 0.000 0.271 31 V C -0.778 175.368 176.094 0.087 0.000 1.030 31 V CA -0.597 61.696 62.300 -0.012 0.000 0.844 31 V CB -0.340 31.496 31.823 0.022 0.000 1.015 31 V HN 0.798 nan 8.190 nan 0.000 0.460 32 W N 4.051 125.219 121.300 -0.221 0.000 3.032 32 W HA 0.949 5.608 4.660 -0.001 0.000 0.335 32 W C -0.020 176.403 176.519 -0.161 0.000 1.154 32 W CA -0.126 57.126 57.345 -0.155 0.000 1.204 32 W CB 1.648 31.049 29.460 -0.098 0.000 1.416 32 W HN 0.821 nan 8.180 nan 0.000 0.521 33 G N 0.556 109.317 108.800 -0.065 0.000 2.392 33 G HA2 0.450 4.409 3.960 -0.002 0.000 0.260 33 G HA3 0.450 4.409 3.960 -0.002 0.000 0.260 33 G C -1.622 173.236 174.900 -0.069 0.000 1.226 33 G CA -0.248 44.764 45.100 -0.147 0.000 0.913 33 G HN 0.943 nan 8.290 nan 0.000 0.483 34 S N -1.102 114.545 115.700 -0.088 0.000 2.556 34 S HA 0.801 5.270 4.470 -0.002 0.000 0.271 34 S C -1.294 173.255 174.600 -0.084 0.000 1.135 34 S CA -0.678 57.477 58.200 -0.074 0.000 0.858 34 S CB 1.143 64.319 63.200 -0.039 0.000 1.114 34 S HN 0.719 nan 8.310 nan 0.000 0.468 35 I N 3.120 123.634 120.570 -0.093 0.000 2.686 35 I HA 0.533 4.703 4.170 -0.002 0.000 0.295 35 I C -0.689 175.379 176.117 -0.080 0.000 1.114 35 I CA -0.934 60.314 61.300 -0.086 0.000 1.038 35 I CB 2.434 40.367 38.000 -0.111 0.000 1.238 35 I HN 0.685 nan 8.210 nan 0.000 0.420 36 K N 2.019 122.378 120.400 -0.068 0.000 2.444 36 K HA 0.812 5.131 4.320 -0.002 0.000 0.252 36 K C 0.493 177.055 176.600 -0.063 0.000 0.993 36 K CA -0.304 55.948 56.287 -0.058 0.000 0.847 36 K CB 2.108 34.584 32.500 -0.039 0.000 1.340 36 K HN 0.769 nan 8.250 nan 0.000 0.446 37 G N -0.066 108.703 108.800 -0.051 0.000 2.184 37 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.264 37 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.264 37 G C -0.224 174.639 174.900 -0.062 0.000 0.975 37 G CA 0.232 45.306 45.100 -0.044 0.000 0.642 37 G HN 0.301 nan 8.290 nan 0.000 0.536 38 L N 1.912 123.071 121.223 -0.108 0.000 2.473 38 L HA 0.462 4.801 4.340 -0.002 0.000 0.268 38 L C 1.669 178.516 176.870 -0.038 0.000 1.215 38 L CA 0.518 55.249 54.840 -0.183 0.000 0.823 38 L CB 0.284 42.137 42.059 -0.342 0.000 1.099 38 L HN 0.451 nan 8.230 nan 0.000 0.483 39 T N -0.750 113.850 114.554 0.076 0.000 2.907 39 T HA 0.204 4.553 4.350 -0.002 0.000 0.298 39 T C 0.204 175.033 174.700 0.216 0.000 1.017 39 T CA -0.862 61.332 62.100 0.157 0.000 1.118 39 T CB 0.505 69.482 68.868 0.181 0.000 0.948 39 T HN 0.547 nan 8.240 nan 0.000 0.531 40 E N 1.095 121.363 120.200 0.112 0.000 2.502 40 E HA 0.354 4.703 4.350 -0.002 0.000 0.261 40 E C 0.775 177.435 176.600 0.099 0.000 0.974 40 E CA 0.992 57.446 56.400 0.090 0.000 0.936 40 E CB -0.429 29.299 29.700 0.047 0.000 0.926 40 E HN 1.107 nan 8.360 nan 0.000 0.459 41 G N 2.412 111.265 108.800 0.089 0.000 2.316 41 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.349 41 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.349 41 G C -1.132 173.790 174.900 0.037 0.000 1.274 41 G CA -0.648 44.468 45.100 0.028 0.000 1.018 41 G HN 0.527 nan 8.290 nan 0.000 0.486 42 L N 1.035 122.213 121.223 -0.075 0.000 2.357 42 L HA 0.645 4.984 4.340 -0.002 0.000 0.273 42 L C 0.036 176.761 176.870 -0.242 0.000 1.080 42 L CA -0.792 54.016 54.840 -0.053 0.000 0.803 42 L CB 1.346 43.389 42.059 -0.028 0.000 1.174 42 L HN 0.583 nan 8.230 nan 0.000 0.443 43 H N 1.270 120.367 119.070 0.044 0.000 2.877 43 H HA 0.196 4.751 4.556 -0.002 0.000 0.347 43 H C -0.135 175.255 175.328 0.102 0.000 1.042 43 H CA -0.676 55.421 56.048 0.082 0.000 1.276 43 H CB 2.003 31.808 29.762 0.071 0.000 1.681 43 H HN 0.775 nan 8.280 nan 0.000 0.521 44 G N 1.627 110.564 108.800 0.228 0.000 2.414 44 G HA2 0.180 4.139 3.960 -0.002 0.000 0.236 44 G HA3 0.180 4.139 3.960 -0.002 0.000 0.236 44 G C -0.910 174.019 174.900 0.049 0.000 1.293 44 G CA 0.148 45.312 45.100 0.107 0.000 0.869 44 G HN 0.406 nan 8.290 nan 0.000 0.556 45 F N 2.552 122.142 119.950 -0.600 0.000 2.828 45 F HA 0.463 4.989 4.527 -0.001 0.000 0.355 45 F C -0.624 174.904 175.800 -0.452 0.000 1.200 45 F CA -0.942 56.863 58.000 -0.325 0.000 1.062 45 F CB 0.992 39.923 39.000 -0.116 0.000 1.351 45 F HN 0.613 nan 8.300 nan 0.000 0.504 46 H N 2.824 121.851 119.070 -0.071 0.000 2.851 46 H HA 0.613 5.168 4.556 -0.001 0.000 0.372 46 H C -1.120 174.191 175.328 -0.029 0.000 1.158 46 H CA -1.362 54.613 56.048 -0.122 0.000 1.159 46 H CB 2.113 31.680 29.762 -0.324 0.000 1.757 46 H HN 0.184 nan 8.280 nan 0.000 0.546 47 V N 3.583 123.548 119.914 0.085 0.000 2.356 47 V HA 0.054 4.173 4.120 -0.002 0.000 0.258 47 V C 0.441 176.648 176.094 0.188 0.000 1.065 47 V CA -0.290 62.072 62.300 0.105 0.000 0.935 47 V CB -0.766 31.093 31.823 0.060 0.000 1.061 47 V HN 0.742 nan 8.190 nan 0.000 0.484 48 H N 2.808 121.933 119.070 0.090 0.000 2.603 48 H HA 0.139 4.694 4.556 -0.002 0.000 0.370 48 H C 0.998 176.283 175.328 -0.073 0.000 1.225 48 H CA -0.191 55.904 56.048 0.079 0.000 1.410 48 H CB 1.837 31.660 29.762 0.100 0.000 1.495 48 H HN 0.649 nan 8.280 nan 0.000 0.602 49 E N 1.161 121.294 120.200 -0.112 0.000 2.152 49 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 49 E C -0.481 175.787 176.600 -0.552 0.000 0.983 49 E CA 0.695 56.836 56.400 -0.433 0.000 0.818 49 E CB 0.322 29.531 29.700 -0.818 0.000 0.758 49 E HN 0.243 nan 8.360 nan 0.000 0.467 50 F N -0.543 119.430 119.950 0.039 0.000 2.469 50 F HA 0.437 4.964 4.527 -0.001 0.000 0.332 50 F C 0.805 176.591 175.800 -0.023 0.000 1.103 50 F CA -1.067 56.932 58.000 -0.003 0.000 0.979 50 F CB 1.775 40.783 39.000 0.013 0.000 1.137 50 F HN -0.189 nan 8.300 nan 0.000 0.463 51 G N 1.610 110.499 108.800 0.149 0.000 3.343 51 G HA2 0.246 4.205 3.960 -0.002 0.000 0.279 51 G HA3 0.246 4.205 3.960 -0.002 0.000 0.279 51 G C -0.992 173.945 174.900 0.060 0.000 0.919 51 G CA -0.123 45.010 45.100 0.056 0.000 1.812 51 G HN 0.516 nan 8.290 nan 0.000 0.584 52 D N 1.018 121.466 120.400 0.080 0.000 2.476 52 D HA 0.115 4.754 4.640 -0.002 0.000 0.251 52 D C 0.005 176.322 176.300 0.028 0.000 1.291 52 D CA -0.626 53.401 54.000 0.044 0.000 0.939 52 D CB 1.351 42.176 40.800 0.043 0.000 1.221 52 D HN 0.145 nan 8.370 nan 0.000 0.567 53 N N 1.526 120.229 118.700 0.006 0.000 2.235 53 N HA -0.044 4.695 4.740 -0.002 0.000 0.209 53 N C 1.518 177.024 175.510 -0.007 0.000 1.122 53 N CA 0.509 53.557 53.050 -0.003 0.000 0.845 53 N CB 0.399 38.881 38.487 -0.009 0.000 1.004 53 N HN 0.411 nan 8.380 nan 0.000 0.499 54 T N -3.514 111.035 114.554 -0.008 0.000 2.929 54 T HA -0.001 4.348 4.350 -0.002 0.000 0.271 54 T C 1.082 175.775 174.700 -0.011 0.000 1.085 54 T CA 0.988 63.081 62.100 -0.013 0.000 1.125 54 T CB -0.094 68.762 68.868 -0.020 0.000 0.874 54 T HN 0.113 nan 8.240 nan 0.000 0.494 55 A N 0.295 123.110 122.820 -0.007 0.000 2.749 55 A HA 0.744 5.063 4.320 -0.002 0.000 0.299 55 A C 1.157 178.737 177.584 -0.006 0.000 1.105 55 A CA 0.018 52.051 52.037 -0.005 0.000 0.987 55 A CB -0.646 18.353 19.000 -0.002 0.000 1.180 55 A HN 1.204 nan 8.150 nan 0.000 0.528 56 G N -0.826 107.968 108.800 -0.010 0.000 2.601 56 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.252 56 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.252 56 G C 1.001 175.886 174.900 -0.025 0.000 1.294 56 G CA -0.108 44.982 45.100 -0.017 0.000 0.912 56 G HN 0.884 nan 8.290 nan 0.000 0.574 57 C N -0.181 119.093 119.300 -0.043 0.000 2.419 57 C HA 0.047 4.506 4.460 -0.002 0.000 0.283 57 C C 3.128 178.083 174.990 -0.058 0.000 1.373 57 C CA 1.818 60.790 59.018 -0.077 0.000 1.781 57 C CB -1.704 25.965 27.740 -0.119 0.000 1.886 57 C HN 0.862 nan 8.230 nan 0.000 0.520 58 T N 1.750 116.292 114.554 -0.021 0.000 2.803 58 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 58 T C 1.849 176.574 174.700 0.041 0.000 1.052 58 T CA 1.999 64.105 62.100 0.011 0.000 1.136 58 T CB -0.306 68.570 68.868 0.015 0.000 0.864 58 T HN 0.799 nan 8.240 nan 0.000 0.467 59 S N 1.195 116.918 115.700 0.038 0.000 2.603 59 S HA 0.330 4.799 4.470 -0.002 0.000 0.220 59 S C 2.271 176.961 174.600 0.149 0.000 0.967 59 S CA 0.383 58.624 58.200 0.068 0.000 0.920 59 S CB -0.247 62.970 63.200 0.028 0.000 0.773 59 S HN 0.491 nan 8.310 nan 0.000 0.529 60 A N 1.865 124.756 122.820 0.118 0.000 2.024 60 A HA 0.405 4.724 4.320 -0.002 0.000 0.220 60 A C 1.714 179.470 177.584 0.287 0.000 1.164 60 A CA 1.192 53.323 52.037 0.157 0.000 0.643 60 A CB -1.279 17.714 19.000 -0.012 0.000 0.806 60 A HN 1.368 nan 8.150 nan 0.000 0.451 61 G N -1.694 107.283 108.800 0.295 0.000 2.527 61 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.227 61 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.227 61 G C -2.989 172.052 174.900 0.235 0.000 1.291 61 G CA -0.184 45.094 45.100 0.297 0.000 0.904 61 G HN 0.571 nan 8.290 nan 0.000 0.577 62 P HA 0.473 nan 4.420 nan 0.000 0.289 62 P C -0.388 176.755 177.300 -0.262 0.000 1.300 62 P CA -0.768 62.260 63.100 -0.120 0.000 0.828 62 P CB 0.317 31.902 31.700 -0.191 0.000 1.235 63 H N -0.882 117.882 119.070 -0.510 0.000 3.001 63 H HA -0.007 4.548 4.556 -0.001 0.000 0.334 63 H C -0.009 175.138 175.328 -0.302 0.000 1.034 63 H CA -0.518 55.224 56.048 -0.509 0.000 1.420 63 H CB -0.163 29.372 29.762 -0.379 0.000 1.405 63 H HN 0.290 nan 8.280 nan 0.000 0.593 64 F N 3.569 123.420 119.950 -0.166 0.000 2.571 64 F HA -0.039 4.487 4.527 -0.002 0.000 0.390 64 F C 0.247 175.951 175.800 -0.159 0.000 1.043 64 F CA -0.360 57.534 58.000 -0.176 0.000 1.164 64 F CB -0.094 38.834 39.000 -0.120 0.000 1.049 64 F HN 0.496 nan 8.300 nan 0.000 0.552 65 N N 7.515 125.868 118.700 -0.578 0.000 2.672 65 N HA 0.356 5.095 4.740 -0.002 0.000 0.295 65 N C -2.237 173.000 175.510 -0.454 0.000 1.924 65 N CA -1.641 51.102 53.050 -0.513 0.000 0.851 65 N CB 0.374 38.593 38.487 -0.446 0.000 1.281 65 N HN 0.191 nan 8.380 nan 0.000 0.494 66 P HA -0.043 nan 4.420 nan 0.000 0.223 66 P C 0.476 177.678 177.300 -0.163 0.000 1.144 66 P CA 0.827 63.733 63.100 -0.323 0.000 0.783 66 P CB 0.366 31.891 31.700 -0.291 0.000 0.771 67 L N -1.972 119.134 121.223 -0.194 0.000 2.728 67 L HA 0.229 4.568 4.340 -0.002 0.000 0.238 67 L C 0.326 177.159 176.870 -0.062 0.000 1.143 67 L CA 0.108 54.890 54.840 -0.098 0.000 0.937 67 L CB -0.773 41.221 42.059 -0.108 0.000 1.225 67 L HN -0.279 nan 8.230 nan 0.000 0.507 68 S N 0.956 116.614 115.700 -0.070 0.000 3.310 68 S HA -0.199 4.270 4.470 -0.002 0.000 0.381 68 S C 0.510 175.112 174.600 0.003 0.000 0.908 68 S CA 0.680 58.860 58.200 -0.033 0.000 1.333 68 S CB -0.937 62.248 63.200 -0.025 0.000 0.931 68 S HN 0.433 nan 8.310 nan 0.000 0.570 69 R N 0.430 120.965 120.500 0.058 0.000 2.930 69 R HA 0.507 4.846 4.340 -0.002 0.000 0.257 69 R C -0.226 176.143 176.300 0.116 0.000 1.107 69 R CA -1.124 55.007 56.100 0.051 0.000 0.999 69 R CB 1.219 31.515 30.300 -0.006 0.000 1.209 69 R HN 0.199 nan 8.270 nan 0.000 0.486 70 K N 0.736 121.123 120.400 -0.022 0.000 2.118 70 K HA 0.116 4.435 4.320 -0.002 0.000 0.264 70 K C -0.339 176.014 176.600 -0.411 0.000 1.000 70 K CA -0.497 55.752 56.287 -0.063 0.000 0.929 70 K CB 0.687 33.161 32.500 -0.043 0.000 1.021 70 K HN 0.455 nan 8.250 nan 0.000 0.463 71 H N 0.002 118.734 119.070 -0.564 0.000 3.001 71 H HA 0.158 4.713 4.556 -0.002 0.000 0.334 71 H C 0.023 175.142 175.328 -0.348 0.000 1.034 71 H CA 1.148 56.791 56.048 -0.675 0.000 1.420 71 H CB 0.415 30.058 29.762 -0.199 0.000 1.405 71 H HN 0.682 nan 8.280 nan 0.000 0.593 72 G N 2.074 110.344 108.800 -0.884 0.000 2.921 72 G HA2 0.523 4.482 3.960 -0.002 0.000 0.291 72 G HA3 0.523 4.482 3.960 -0.002 0.000 0.291 72 G C -0.388 174.173 174.900 -0.565 0.000 1.370 72 G CA -0.556 44.203 45.100 -0.567 0.000 0.847 72 G HN 0.882 nan 8.290 nan 0.000 0.532 73 G N -0.964 107.673 108.800 -0.272 0.000 2.477 73 G HA2 0.523 4.482 3.960 -0.002 0.000 0.304 73 G HA3 0.523 4.482 3.960 -0.002 0.000 0.304 73 G C -1.366 173.471 174.900 -0.105 0.000 1.175 73 G CA -1.030 43.981 45.100 -0.147 0.000 0.907 73 G HN 0.293 nan 8.290 nan 0.000 0.509 74 P HA -0.097 nan 4.420 nan 0.000 0.217 74 P C 1.549 178.834 177.300 -0.024 0.000 1.148 74 P CA 1.071 64.161 63.100 -0.016 0.000 0.828 74 P CB 0.267 31.984 31.700 0.029 0.000 0.783 75 K N -0.820 119.565 120.400 -0.024 0.000 2.432 75 K HA 0.060 4.379 4.320 -0.002 0.000 0.196 75 K C 0.340 176.919 176.600 -0.035 0.000 1.038 75 K CA 0.471 56.746 56.287 -0.020 0.000 0.986 75 K CB -0.784 31.709 32.500 -0.013 0.000 0.782 75 K HN 0.270 nan 8.250 nan 0.000 0.485 76 D N 1.320 121.685 120.400 -0.058 0.000 2.339 76 D HA 0.023 4.662 4.640 -0.002 0.000 0.245 76 D C 1.295 177.554 176.300 -0.068 0.000 1.115 76 D CA -0.054 53.905 54.000 -0.069 0.000 0.917 76 D CB 1.057 41.795 40.800 -0.102 0.000 1.192 76 D HN -0.085 nan 8.370 nan 0.000 0.428 77 E N 0.432 120.596 120.200 -0.060 0.000 2.028 77 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 77 E C 0.085 176.641 176.600 -0.074 0.000 0.984 77 E CA 0.764 57.131 56.400 -0.054 0.000 0.800 77 E CB 0.231 29.907 29.700 -0.040 0.000 0.758 77 E HN 0.373 nan 8.360 nan 0.000 0.448 78 E N 1.920 122.069 120.200 -0.086 0.000 1.932 78 E HA 0.070 4.419 4.350 -0.002 0.000 0.275 78 E C -0.065 176.428 176.600 -0.177 0.000 1.159 78 E CA 0.134 56.468 56.400 -0.110 0.000 0.905 78 E CB 0.062 29.706 29.700 -0.094 0.000 1.059 78 E HN 0.211 nan 8.360 nan 0.000 0.400 79 R N 1.289 121.673 120.500 -0.194 0.000 2.734 79 R HA 0.448 4.787 4.340 -0.002 0.000 0.271 79 R C -0.679 175.483 176.300 -0.230 0.000 1.021 79 R CA -0.859 55.069 56.100 -0.287 0.000 0.893 79 R CB 0.968 31.140 30.300 -0.215 0.000 1.244 79 R HN 0.266 nan 8.270 nan 0.000 0.464 80 H N -0.039 118.953 119.070 -0.130 0.000 2.629 80 H HA 0.108 4.663 4.556 -0.002 0.000 0.357 80 H C 1.113 176.336 175.328 -0.174 0.000 1.121 80 H CA -0.690 55.270 56.048 -0.148 0.000 1.406 80 H CB 1.692 31.409 29.762 -0.075 0.000 1.456 80 H HN 0.282 nan 8.280 nan 0.000 0.579 81 V N 2.503 122.329 119.914 -0.147 0.000 2.324 81 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 81 V C 2.204 178.304 176.094 0.010 0.000 1.060 81 V CA 2.404 64.602 62.300 -0.171 0.000 1.042 81 V CB -0.649 30.920 31.823 -0.422 0.000 0.650 81 V HN 1.076 nan 8.190 nan 0.000 0.450 82 G N -0.871 107.972 108.800 0.072 0.000 3.210 82 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.220 82 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.220 82 G C 0.089 175.034 174.900 0.074 0.000 1.200 82 G CA -0.167 45.011 45.100 0.130 0.000 0.834 82 G HN 0.410 nan 8.290 nan 0.000 0.524 83 D N 0.872 121.303 120.400 0.052 0.000 2.402 83 D HA 0.210 4.849 4.640 -0.002 0.000 0.235 83 D C 1.131 177.491 176.300 0.099 0.000 1.226 83 D CA -0.035 53.997 54.000 0.054 0.000 0.918 83 D CB 1.279 42.008 40.800 -0.117 0.000 1.043 83 D HN 0.131 nan 8.370 nan 0.000 0.506 84 L N 1.212 122.544 121.223 0.181 0.000 2.693 84 L HA 0.220 4.560 4.340 -0.002 0.000 0.235 84 L C 1.611 178.583 176.870 0.170 0.000 1.127 84 L CA -0.098 54.840 54.840 0.163 0.000 0.914 84 L CB 0.055 42.234 42.059 0.201 0.000 1.193 84 L HN 0.541 nan 8.230 nan 0.000 0.502 85 G N 1.132 110.035 108.800 0.172 0.000 2.536 85 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.277 85 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.277 85 G C -0.092 174.880 174.900 0.121 0.000 1.155 85 G CA -0.243 44.946 45.100 0.149 0.000 0.960 85 G HN 0.282 nan 8.290 nan 0.000 0.544 86 N N 0.116 118.876 118.700 0.100 0.000 2.292 86 N HA 0.650 5.389 4.740 -0.002 0.000 0.303 86 N C -0.203 175.322 175.510 0.025 0.000 1.140 86 N CA 0.313 53.410 53.050 0.079 0.000 0.788 86 N CB 2.400 40.924 38.487 0.061 0.000 1.361 86 N HN 1.276 nan 8.380 nan 0.000 0.489 87 V N -1.702 118.209 119.914 -0.004 0.000 2.864 87 V HA 0.726 4.845 4.120 -0.002 0.000 0.314 87 V C -0.131 175.960 176.094 -0.005 0.000 1.073 87 V CA -0.592 61.645 62.300 -0.104 0.000 0.956 87 V CB 1.676 33.307 31.823 -0.319 0.000 1.023 87 V HN 0.561 nan 8.190 nan 0.000 0.435 88 T N 2.809 117.349 114.554 -0.024 0.000 2.770 88 T HA 0.770 5.119 4.350 -0.002 0.000 0.283 88 T C 0.050 174.762 174.700 0.020 0.000 0.988 88 T CA 0.080 62.193 62.100 0.022 0.000 0.957 88 T CB 1.243 70.114 68.868 0.005 0.000 0.930 88 T HN 1.335 nan 8.240 nan 0.000 0.443 89 A N 2.894 125.758 122.820 0.074 0.000 2.301 89 A HA 0.783 5.102 4.320 -0.002 0.000 0.298 89 A C 0.854 178.459 177.584 0.035 0.000 1.185 89 A CA -0.574 51.488 52.037 0.041 0.000 0.830 89 A CB 0.367 19.404 19.000 0.062 0.000 1.112 89 A HN 0.932 nan 8.150 nan 0.000 0.508 90 G N 0.493 109.300 108.800 0.012 0.000 2.563 90 G HA2 0.340 4.299 3.960 -0.002 0.000 0.283 90 G HA3 0.340 4.299 3.960 -0.002 0.000 0.283 90 G C 0.664 175.573 174.900 0.015 0.000 1.309 90 G CA -0.479 44.628 45.100 0.011 0.000 1.022 90 G HN 0.785 nan 8.290 nan 0.000 0.501 91 K N -0.990 119.417 120.400 0.012 0.000 2.211 91 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 91 K C 1.771 178.376 176.600 0.008 0.000 1.047 91 K CA 1.293 57.587 56.287 0.012 0.000 0.935 91 K CB 0.046 32.551 32.500 0.009 0.000 0.728 91 K HN 0.453 nan 8.250 nan 0.000 0.452 92 D N -0.561 119.840 120.400 0.003 0.000 2.263 92 D HA -0.095 4.544 4.640 -0.002 0.000 0.208 92 D C 1.096 177.394 176.300 -0.005 0.000 0.971 92 D CA 1.331 55.330 54.000 -0.002 0.000 0.867 92 D CB 0.098 40.895 40.800 -0.005 0.000 0.929 92 D HN 0.384 nan 8.370 nan 0.000 0.492 93 G N -0.597 108.201 108.800 -0.003 0.000 2.157 93 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 93 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 93 G C 0.197 175.077 174.900 -0.033 0.000 0.979 93 G CA 0.370 45.462 45.100 -0.013 0.000 0.650 93 G HN 0.305 nan 8.290 nan 0.000 0.529 94 V N 0.841 120.739 119.914 -0.027 0.000 2.383 94 V HA 0.753 4.873 4.120 -0.002 0.000 0.275 94 V C 0.648 176.716 176.094 -0.044 0.000 1.036 94 V CA -0.207 62.070 62.300 -0.038 0.000 0.889 94 V CB 1.465 33.272 31.823 -0.027 0.000 0.985 94 V HN 1.151 nan 8.190 nan 0.000 0.459 95 A N 4.860 127.639 122.820 -0.070 0.000 2.253 95 A HA 0.582 4.901 4.320 -0.002 0.000 0.316 95 A C 0.015 177.543 177.584 -0.093 0.000 1.327 95 A CA -0.665 51.322 52.037 -0.083 0.000 0.917 95 A CB 0.051 18.979 19.000 -0.121 0.000 1.162 95 A HN 0.761 nan 8.150 nan 0.000 0.535 96 N N 1.573 120.231 118.700 -0.069 0.000 2.458 96 N HA 0.362 5.101 4.740 -0.002 0.000 0.270 96 N C -0.512 174.944 175.510 -0.091 0.000 1.102 96 N CA 0.014 53.028 53.050 -0.060 0.000 0.967 96 N CB 1.674 40.144 38.487 -0.029 0.000 1.078 96 N HN 0.320 nan 8.380 nan 0.000 0.471 97 V N 0.904 120.754 119.914 -0.106 0.000 2.547 97 V HA 0.603 4.722 4.120 -0.002 0.000 0.299 97 V C 0.231 176.308 176.094 -0.028 0.000 1.040 97 V CA -0.567 61.641 62.300 -0.154 0.000 0.913 97 V CB 1.687 33.323 31.823 -0.311 0.000 0.992 97 V HN 0.716 nan 8.190 nan 0.000 0.449 98 S N 4.750 120.440 115.700 -0.017 0.000 2.481 98 S HA 0.624 5.093 4.470 -0.002 0.000 0.262 98 S C -1.385 173.239 174.600 0.040 0.000 1.061 98 S CA -0.382 57.851 58.200 0.055 0.000 1.039 98 S CB 0.242 63.465 63.200 0.038 0.000 1.170 98 S HN 0.567 nan 8.310 nan 0.000 0.437 99 I N 3.299 123.915 120.570 0.076 0.000 2.619 99 I HA 0.480 4.649 4.170 -0.002 0.000 0.292 99 I C -0.422 175.757 176.117 0.104 0.000 1.100 99 I CA -0.592 60.758 61.300 0.083 0.000 1.043 99 I CB 2.232 40.302 38.000 0.117 0.000 1.239 99 I HN 0.610 nan 8.210 nan 0.000 0.420 100 E N 4.550 124.801 120.200 0.084 0.000 2.183 100 E HA 0.479 4.828 4.350 -0.002 0.000 0.271 100 E C -1.782 174.872 176.600 0.090 0.000 0.919 100 E CA -0.481 55.973 56.400 0.090 0.000 0.781 100 E CB 2.086 31.823 29.700 0.061 0.000 1.140 100 E HN 0.587 nan 8.360 nan 0.000 0.402 101 D N 2.268 122.731 120.400 0.106 0.000 2.934 101 D HA 0.279 4.918 4.640 -0.002 0.000 0.230 101 D C -0.150 176.208 176.300 0.096 0.000 1.204 101 D CA -0.481 53.578 54.000 0.099 0.000 0.873 101 D CB 1.214 42.087 40.800 0.121 0.000 1.645 101 D HN 0.417 nan 8.370 nan 0.000 0.502 102 R N 2.160 122.706 120.500 0.076 0.000 2.362 102 R HA 0.183 4.522 4.340 -0.002 0.000 0.227 102 R C 0.966 177.316 176.300 0.082 0.000 0.905 102 R CA 0.066 56.211 56.100 0.074 0.000 1.067 102 R CB 0.617 30.951 30.300 0.056 0.000 1.078 102 R HN 0.256 nan 8.270 nan 0.000 0.516 103 V N 1.821 121.782 119.914 0.078 0.000 2.436 103 V HA 0.042 4.161 4.120 -0.002 0.000 0.240 103 V C 1.377 177.535 176.094 0.107 0.000 1.040 103 V CA 0.531 62.873 62.300 0.069 0.000 1.052 103 V CB -0.061 31.772 31.823 0.017 0.000 0.707 103 V HN 0.240 nan 8.190 nan 0.000 0.469 104 I N -0.884 119.759 120.570 0.121 0.000 2.938 104 I HA 0.448 4.617 4.170 -0.002 0.000 0.285 104 I C 0.098 176.310 176.117 0.159 0.000 1.182 104 I CA 0.585 61.981 61.300 0.161 0.000 1.388 104 I CB 0.865 38.961 38.000 0.161 0.000 1.390 104 I HN 0.172 nan 8.210 nan 0.000 0.600 105 S N 3.124 118.917 115.700 0.154 0.000 2.638 105 S HA 0.552 5.021 4.470 -0.002 0.000 0.274 105 S C 0.015 174.649 174.600 0.057 0.000 1.157 105 S CA -0.915 57.354 58.200 0.115 0.000 0.826 105 S CB 1.718 64.990 63.200 0.120 0.000 1.139 105 S HN 0.717 nan 8.310 nan 0.000 0.474 106 L N 2.192 123.439 121.223 0.040 0.000 2.667 106 L HA 0.361 4.700 4.340 -0.002 0.000 0.232 106 L C 0.279 177.143 176.870 -0.009 0.000 1.138 106 L CA 0.003 54.838 54.840 -0.009 0.000 0.921 106 L CB 0.045 42.111 42.059 0.011 0.000 1.180 106 L HN 0.702 nan 8.230 nan 0.000 0.487 107 S N -1.607 114.100 115.700 0.012 0.000 2.587 107 S HA 0.804 5.273 4.470 -0.002 0.000 0.269 107 S C -0.302 174.304 174.600 0.010 0.000 1.154 107 S CA -0.098 58.104 58.200 0.005 0.000 0.824 107 S CB 2.228 65.432 63.200 0.006 0.000 1.118 107 S HN 0.324 nan 8.310 nan 0.000 0.462 108 G N 1.700 110.497 108.800 -0.004 0.000 2.500 108 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.209 108 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.209 108 G C -0.055 174.830 174.900 -0.025 0.000 1.283 108 G CA 0.343 45.427 45.100 -0.028 0.000 0.960 108 G HN 0.941 nan 8.290 nan 0.000 0.528 109 E N -0.273 119.868 120.200 -0.099 0.000 2.274 109 E HA 0.099 4.448 4.350 -0.002 0.000 0.194 109 E C 1.525 178.220 176.600 0.158 0.000 0.996 109 E CA 1.536 57.909 56.400 -0.045 0.000 0.840 109 E CB -0.081 29.532 29.700 -0.146 0.000 0.772 109 E HN 0.717 nan 8.360 nan 0.000 0.491 110 H N -0.467 118.698 119.070 0.158 0.000 2.507 110 H HA 0.274 4.829 4.556 -0.002 0.000 0.294 110 H C 0.057 175.510 175.328 0.209 0.000 1.064 110 H CA -0.569 55.646 56.048 0.278 0.000 1.138 110 H CB 0.619 30.490 29.762 0.180 0.000 1.515 110 H HN -0.073 nan 8.280 nan 0.000 0.547 111 S N 1.724 117.522 115.700 0.162 0.000 2.537 111 S HA 0.009 4.478 4.470 -0.002 0.000 0.286 111 S C 1.278 175.797 174.600 -0.136 0.000 1.299 111 S CA -0.525 57.684 58.200 0.014 0.000 1.067 111 S CB 0.142 63.327 63.200 -0.026 0.000 0.864 111 S HN 0.573 nan 8.310 nan 0.000 0.494 112 I N 3.366 123.828 120.570 -0.179 0.000 3.904 112 I HA 0.405 4.574 4.170 -0.002 0.000 0.333 112 I C -0.264 175.657 176.117 -0.326 0.000 1.361 112 I CA -0.521 60.584 61.300 -0.325 0.000 1.116 112 I CB -0.003 37.845 38.000 -0.253 0.000 1.028 112 I HN 0.379 nan 8.210 nan 0.000 0.398 113 I N 3.574 123.994 120.570 -0.250 0.000 2.452 113 I HA 0.230 4.399 4.170 -0.002 0.000 0.287 113 I C 1.376 177.390 176.117 -0.172 0.000 1.079 113 I CA 0.850 62.024 61.300 -0.210 0.000 1.387 113 I CB 0.125 38.039 38.000 -0.144 0.000 1.404 113 I HN 0.600 nan 8.210 nan 0.000 0.522 114 G N 6.083 114.791 108.800 -0.154 0.000 2.157 114 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.239 114 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.239 114 G C 0.484 175.319 174.900 -0.109 0.000 0.982 114 G CA -0.337 44.699 45.100 -0.106 0.000 0.650 114 G HN 0.587 nan 8.290 nan 0.000 0.527 115 R N -0.653 119.745 120.500 -0.170 0.000 2.867 115 R HA 0.745 5.084 4.340 -0.002 0.000 0.227 115 R C -0.602 175.632 176.300 -0.110 0.000 1.372 115 R CA -0.362 55.638 56.100 -0.168 0.000 1.083 115 R CB 0.669 30.775 30.300 -0.323 0.000 1.596 115 R HN 0.115 nan 8.270 nan 0.000 0.522 116 T N 1.641 116.158 114.554 -0.063 0.000 2.824 116 T HA 0.363 4.712 4.350 -0.002 0.000 0.282 116 T C -0.318 174.379 174.700 -0.003 0.000 0.993 116 T CA -0.664 61.421 62.100 -0.025 0.000 0.967 116 T CB 1.175 70.041 68.868 -0.003 0.000 0.960 116 T HN 0.150 nan 8.240 nan 0.000 0.441 117 M N 3.536 123.123 119.600 -0.022 0.000 2.216 117 M HA 0.523 5.002 4.480 -0.002 0.000 0.356 117 M C -0.153 176.116 176.300 -0.052 0.000 1.205 117 M CA -0.685 54.585 55.300 -0.050 0.000 1.122 117 M CB 1.114 33.704 32.600 -0.017 0.000 1.571 117 M HN 0.500 nan 8.290 nan 0.000 0.464 118 V N 4.541 124.422 119.914 -0.055 0.000 2.925 118 V HA 0.750 4.869 4.120 -0.002 0.000 0.311 118 V C -1.800 174.293 176.094 -0.002 0.000 1.104 118 V CA -0.762 61.478 62.300 -0.101 0.000 0.954 118 V CB 2.501 34.127 31.823 -0.329 0.000 1.022 118 V HN 0.653 nan 8.190 nan 0.000 0.427 119 V N 6.218 126.137 119.914 0.008 0.000 2.513 119 V HA 0.677 4.796 4.120 -0.002 0.000 0.299 119 V C -0.518 175.586 176.094 0.017 0.000 1.035 119 V CA -0.212 62.179 62.300 0.153 0.000 0.889 119 V CB 1.496 33.412 31.823 0.155 0.000 0.988 119 V HN 1.059 nan 8.190 nan 0.000 0.440 120 H N 3.801 122.995 119.070 0.205 0.000 2.567 120 H HA 0.294 4.849 4.556 -0.002 0.000 0.345 120 H C 0.612 176.102 175.328 0.270 0.000 1.169 120 H CA 0.077 56.256 56.048 0.217 0.000 1.227 120 H CB 2.163 32.080 29.762 0.259 0.000 1.607 120 H HN 0.877 nan 8.280 nan 0.000 0.534 121 E N 1.877 122.270 120.200 0.321 0.000 2.130 121 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 121 E C -0.463 176.270 176.600 0.222 0.000 0.998 121 E CA 1.310 57.868 56.400 0.264 0.000 0.806 121 E CB 0.329 30.130 29.700 0.168 0.000 0.738 121 E HN 0.437 nan 8.360 nan 0.000 0.459 122 K N 0.406 120.904 120.400 0.165 0.000 2.340 122 K HA 0.179 4.498 4.320 -0.002 0.000 0.244 122 K C -0.793 175.811 176.600 0.007 0.000 0.973 122 K CA -0.816 55.485 56.287 0.024 0.000 0.828 122 K CB 1.539 34.066 32.500 0.045 0.000 1.226 122 K HN -0.034 nan 8.250 nan 0.000 0.437 123 Q N 2.240 121.997 119.800 -0.072 0.000 2.264 123 Q HA -0.122 4.217 4.340 -0.002 0.000 0.296 123 Q C -0.476 175.559 176.000 0.057 0.000 1.103 123 Q CA 0.214 56.005 55.803 -0.020 0.000 0.967 123 Q CB 0.359 29.075 28.738 -0.037 0.000 1.090 123 Q HN 0.376 nan 8.270 nan 0.000 0.379 124 D N 3.340 123.811 120.400 0.118 0.000 2.487 124 D HA -0.096 4.543 4.640 -0.002 0.000 0.243 124 D C 0.131 176.516 176.300 0.142 0.000 1.154 124 D CA 0.058 54.168 54.000 0.184 0.000 0.876 124 D CB 0.796 41.792 40.800 0.326 0.000 1.161 124 D HN 0.724 nan 8.370 nan 0.000 0.478 125 D N 3.648 124.126 120.400 0.130 0.000 2.340 125 D HA -0.055 4.584 4.640 -0.002 0.000 0.220 125 D C 1.269 177.630 176.300 0.102 0.000 1.039 125 D CA -0.113 53.941 54.000 0.091 0.000 0.866 125 D CB -0.547 40.289 40.800 0.060 0.000 0.913 125 D HN 0.572 nan 8.370 nan 0.000 0.523 126 L N -1.153 120.171 121.223 0.168 0.000 4.040 126 L HA -0.213 4.126 4.340 -0.002 0.000 0.410 126 L C 1.190 178.072 176.870 0.020 0.000 1.187 126 L CA 0.269 55.140 54.840 0.052 0.000 0.956 126 L CB -2.254 39.803 42.059 -0.004 0.000 2.022 126 L HN 0.424 nan 8.230 nan 0.000 0.897 127 G N -0.506 108.384 108.800 0.150 0.000 2.132 127 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.228 127 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.228 127 G C 0.490 175.412 174.900 0.037 0.000 1.000 127 G CA 0.420 45.575 45.100 0.091 0.000 0.693 127 G HN 0.519 nan 8.290 nan 0.000 0.515 128 K N -0.226 120.197 120.400 0.038 0.000 2.438 128 K HA 0.331 4.650 4.320 -0.002 0.000 0.205 128 K C 1.987 178.598 176.600 0.019 0.000 1.033 128 K CA 0.271 56.570 56.287 0.019 0.000 1.089 128 K CB 1.011 33.519 32.500 0.013 0.000 0.857 128 K HN 0.259 nan 8.250 nan 0.000 0.522 129 G N 0.727 109.542 108.800 0.024 0.000 2.777 129 G HA2 0.092 4.051 3.960 -0.002 0.000 0.211 129 G HA3 0.092 4.051 3.960 -0.002 0.000 0.211 129 G C 0.913 175.820 174.900 0.010 0.000 1.149 129 G CA 0.419 45.529 45.100 0.017 0.000 0.785 129 G HN 0.358 nan 8.290 nan 0.000 0.536 130 G N 0.030 108.836 108.800 0.010 0.000 2.171 130 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.238 130 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.238 130 G C -0.063 174.839 174.900 0.003 0.000 1.039 130 G CA 0.365 45.468 45.100 0.005 0.000 0.759 130 G HN 1.147 nan 8.290 nan 0.000 0.501 131 N N -2.009 116.693 118.700 0.003 0.000 3.039 131 N HA 0.438 5.177 4.740 -0.002 0.000 0.257 131 N C 0.504 176.013 175.510 -0.001 0.000 1.497 131 N CA -0.417 52.633 53.050 0.000 0.000 0.861 131 N CB 0.245 38.731 38.487 -0.002 0.000 1.479 131 N HN -0.018 nan 8.380 nan 0.000 0.547 132 E N -0.580 119.617 120.200 -0.005 0.000 2.150 132 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 132 E C 0.665 177.255 176.600 -0.017 0.000 0.985 132 E CA 0.767 57.163 56.400 -0.007 0.000 0.814 132 E CB 0.062 29.757 29.700 -0.008 0.000 0.752 132 E HN 0.477 nan 8.360 nan 0.000 0.466 133 E N 0.377 120.563 120.200 -0.023 0.000 2.070 133 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 133 E C 2.137 178.702 176.600 -0.058 0.000 1.004 133 E CA 0.905 57.279 56.400 -0.043 0.000 0.805 133 E CB -0.393 29.288 29.700 -0.032 0.000 0.744 133 E HN 0.056 nan 8.360 nan 0.000 0.451 134 S N -0.021 115.664 115.700 -0.024 0.000 2.370 134 S HA -0.140 4.329 4.470 -0.002 0.000 0.226 134 S C 1.948 176.570 174.600 0.036 0.000 1.033 134 S CA 2.036 60.237 58.200 0.001 0.000 1.011 134 S CB -0.287 62.929 63.200 0.026 0.000 0.852 134 S HN 0.488 nan 8.310 nan 0.000 0.457 135 T N -2.272 112.300 114.554 0.030 0.000 3.194 135 T HA 0.295 4.644 4.350 -0.002 0.000 0.251 135 T C 1.193 175.947 174.700 0.089 0.000 1.132 135 T CA 0.487 62.624 62.100 0.061 0.000 1.028 135 T CB 0.148 69.033 68.868 0.029 0.000 0.976 135 T HN 0.243 nan 8.240 nan 0.000 0.535 136 K N 0.856 121.260 120.400 0.006 0.000 2.418 136 K HA 0.193 4.513 4.320 -0.002 0.000 0.208 136 K C 2.094 178.536 176.600 -0.263 0.000 1.261 136 K CA 0.950 57.217 56.287 -0.035 0.000 0.874 136 K CB 0.456 32.902 32.500 -0.089 0.000 1.451 136 K HN 0.326 nan 8.250 nan 0.000 0.466 137 T N -3.832 110.475 114.554 -0.412 0.000 2.975 137 T HA 0.265 4.615 4.350 -0.002 0.000 0.261 137 T C 1.179 175.497 174.700 -0.636 0.000 0.984 137 T CA 0.446 62.214 62.100 -0.554 0.000 0.911 137 T CB 0.980 69.641 68.868 -0.345 0.000 1.127 137 T HN 0.308 nan 8.240 nan 0.000 0.514 138 G N 2.476 110.907 108.800 -0.615 0.000 2.148 138 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.254 138 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.254 138 G C 0.411 175.272 174.900 -0.065 0.000 0.981 138 G CA 0.120 45.077 45.100 -0.238 0.000 0.670 138 G HN 0.638 nan 8.290 nan 0.000 0.528 139 N N -2.162 116.484 118.700 -0.090 0.000 2.747 139 N HA -0.249 4.490 4.740 -0.002 0.000 0.249 139 N C 1.386 176.900 175.510 0.005 0.000 1.107 139 N CA 1.567 54.600 53.050 -0.028 0.000 0.707 139 N CB -1.355 37.130 38.487 -0.004 0.000 1.054 139 N HN 1.601 nan 8.380 nan 0.000 0.555 140 A N -0.217 122.600 122.820 -0.004 0.000 2.235 140 A HA 0.449 4.768 4.320 -0.002 0.000 0.208 140 A C 1.597 179.265 177.584 0.140 0.000 1.172 140 A CA 1.670 53.746 52.037 0.064 0.000 0.786 140 A CB -0.188 18.838 19.000 0.044 0.000 0.804 140 A HN 1.184 nan 8.150 nan 0.000 0.479 141 G N -0.285 108.583 108.800 0.114 0.000 2.525 141 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.248 141 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.248 141 G C 0.371 175.415 174.900 0.240 0.000 1.238 141 G CA 0.292 45.478 45.100 0.144 0.000 0.926 141 G HN 1.713 nan 8.290 nan 0.000 0.574 142 S N 0.035 115.850 115.700 0.191 0.000 2.593 142 S HA 0.575 5.044 4.470 -0.002 0.000 0.269 142 S C 0.448 175.139 174.600 0.151 0.000 1.334 142 S CA 0.129 58.425 58.200 0.159 0.000 1.015 142 S CB 1.056 64.310 63.200 0.090 0.000 0.912 142 S HN 0.811 nan 8.310 nan 0.000 0.541 143 R N 1.719 122.232 120.500 0.022 0.000 2.210 143 R HA 0.294 4.633 4.340 -0.002 0.000 0.338 143 R C 0.518 176.754 176.300 -0.107 0.000 1.062 143 R CA -0.289 55.694 56.100 -0.195 0.000 0.902 143 R CB 0.136 30.294 30.300 -0.236 0.000 1.050 143 R HN 0.644 nan 8.270 nan 0.000 0.461 144 L N 1.462 122.630 121.223 -0.091 0.000 2.162 144 L HA 0.161 4.501 4.340 -0.002 0.000 0.205 144 L C 0.814 177.652 176.870 -0.054 0.000 1.086 144 L CA 0.625 55.442 54.840 -0.040 0.000 0.778 144 L CB 0.052 42.103 42.059 -0.013 0.000 0.928 144 L HN 0.671 nan 8.230 nan 0.000 0.446 145 A N -1.199 121.575 122.820 -0.077 0.000 2.605 145 A HA 0.582 4.901 4.320 -0.002 0.000 0.294 145 A C -1.132 176.409 177.584 -0.072 0.000 1.062 145 A CA -0.526 51.476 52.037 -0.059 0.000 0.682 145 A CB 1.164 20.143 19.000 -0.035 0.000 1.278 145 A HN 0.235 nan 8.150 nan 0.000 0.410 146 C N -0.737 118.528 119.300 -0.057 0.000 3.320 146 C HA 1.067 5.526 4.460 -0.002 0.000 0.335 146 C C 0.064 175.036 174.990 -0.030 0.000 1.430 146 C CA 0.007 58.991 59.018 -0.058 0.000 1.271 146 C CB 1.195 28.872 27.740 -0.105 0.000 1.609 146 C HN 2.673 nan 8.230 nan 0.000 0.457 147 G N -0.029 108.758 108.800 -0.022 0.000 2.616 147 G HA2 0.589 4.548 3.960 -0.002 0.000 0.294 147 G HA3 0.589 4.548 3.960 -0.002 0.000 0.294 147 G C -1.619 173.272 174.900 -0.014 0.000 1.489 147 G CA -0.263 44.830 45.100 -0.011 0.000 0.836 147 G HN 1.369 nan 8.290 nan 0.000 0.527 148 V N 1.077 120.979 119.914 -0.019 0.000 2.732 148 V HA 0.400 4.519 4.120 -0.002 0.000 0.297 148 V C 0.487 176.551 176.094 -0.050 0.000 1.060 148 V CA -0.360 61.919 62.300 -0.036 0.000 1.038 148 V CB 1.459 33.264 31.823 -0.031 0.000 1.003 148 V HN 0.559 nan 8.190 nan 0.000 0.481 149 I N 3.346 123.855 120.570 -0.102 0.000 2.304 149 I HA 0.555 4.724 4.170 -0.002 0.000 0.291 149 I C 0.748 176.777 176.117 -0.147 0.000 1.018 149 I CA 0.281 61.481 61.300 -0.167 0.000 1.260 149 I CB 1.017 38.798 38.000 -0.366 0.000 1.390 149 I HN 0.736 nan 8.210 nan 0.000 0.475 150 G N 6.564 115.306 108.800 -0.096 0.000 2.482 150 G HA2 0.626 4.585 3.960 -0.002 0.000 0.317 150 G HA3 0.626 4.585 3.960 -0.002 0.000 0.317 150 G C -0.251 174.616 174.900 -0.055 0.000 1.241 150 G CA -0.886 44.172 45.100 -0.070 0.000 0.967 150 G HN 0.514 nan 8.290 nan 0.000 0.482 151 I N 0.978 121.519 120.570 -0.047 0.000 3.089 151 I HA 0.041 4.210 4.170 -0.002 0.000 0.321 151 I C 1.002 177.117 176.117 -0.004 0.000 1.222 151 I CA 0.561 61.847 61.300 -0.023 0.000 1.452 151 I CB 0.033 38.022 38.000 -0.017 0.000 1.321 151 I HN 0.505 nan 8.210 nan 0.000 0.539 152 A N 6.489 129.316 122.820 0.013 0.000 2.346 152 A HA 0.627 4.946 4.320 -0.002 0.000 0.313 152 A C -0.308 177.294 177.584 0.030 0.000 1.140 152 A CA -0.747 51.303 52.037 0.021 0.000 0.826 152 A CB 1.413 20.430 19.000 0.028 0.000 1.332 152 A HN 0.763 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481