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 2p5v_1_F DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.694 174.700 -0.009 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 6 L N 3.164 124.378 121.223 -0.016 0.000 2.280 6 L HA 0.561 4.901 4.340 0.000 0.000 0.287 6 L C -0.010 176.845 176.870 -0.025 0.000 1.023 6 L CA -0.840 53.987 54.840 -0.022 0.000 0.819 6 L CB 1.145 43.184 42.059 -0.033 0.000 1.212 6 L HN 0.870 nan 8.230 nan 0.000 0.420 7 D N 2.173 122.561 120.400 -0.019 0.000 2.432 7 D HA 0.071 4.711 4.640 0.000 0.000 0.258 7 D C 0.894 177.181 176.300 -0.022 0.000 1.146 7 D CA -0.763 53.226 54.000 -0.019 0.000 1.015 7 D CB 0.913 41.706 40.800 -0.012 0.000 1.107 7 D HN 0.340 nan 8.370 nan 0.000 0.529 8 K N -0.817 119.571 120.400 -0.020 0.000 2.113 8 K HA -0.193 4.127 4.320 0.000 0.000 0.208 8 K C 1.409 178.000 176.600 -0.016 0.000 1.047 8 K CA 1.705 57.980 56.287 -0.020 0.000 0.928 8 K CB -0.303 32.188 32.500 -0.015 0.000 0.716 8 K HN 0.501 nan 8.250 nan 0.000 0.446 9 T N 1.197 115.745 114.554 -0.011 0.000 2.896 9 T HA -0.066 4.284 4.350 0.000 0.000 0.263 9 T C 1.159 175.856 174.700 -0.006 0.000 1.050 9 T CA 1.111 63.207 62.100 -0.007 0.000 1.140 9 T CB -0.199 68.666 68.868 -0.004 0.000 0.877 9 T HN 0.301 nan 8.240 nan 0.000 0.457 10 D N 1.491 121.886 120.400 -0.008 0.000 2.104 10 D HA -0.083 4.557 4.640 0.000 0.000 0.194 10 D C 2.123 178.417 176.300 -0.011 0.000 0.994 10 D CA 0.868 54.864 54.000 -0.007 0.000 0.830 10 D CB -0.177 40.617 40.800 -0.010 0.000 0.959 10 D HN 0.238 nan 8.370 nan 0.000 0.452 11 I N 1.103 121.660 120.570 -0.022 0.000 2.163 11 I HA -0.239 3.931 4.170 0.000 0.000 0.243 11 I C 2.377 178.484 176.117 -0.017 0.000 1.085 11 I CA 1.030 62.312 61.300 -0.030 0.000 1.347 11 I CB -1.026 36.946 38.000 -0.046 0.000 1.044 11 I HN -0.045 nan 8.210 nan 0.000 0.408 12 K N 1.463 121.856 120.400 -0.012 0.000 2.044 12 K HA -0.145 4.176 4.320 0.000 0.000 0.210 12 K C 2.039 178.640 176.600 0.003 0.000 1.049 12 K CA 1.508 57.792 56.287 -0.005 0.000 0.927 12 K CB -0.499 31.999 32.500 -0.003 0.000 0.713 12 K HN 0.268 nan 8.250 nan 0.000 0.443 13 I N 0.350 120.924 120.570 0.006 0.000 2.163 13 I HA -0.326 3.844 4.170 0.000 0.000 0.243 13 I C 2.106 178.236 176.117 0.022 0.000 1.085 13 I CA 1.297 62.607 61.300 0.016 0.000 1.347 13 I CB -0.264 37.748 38.000 0.019 0.000 1.044 13 I HN 0.158 nan 8.210 nan 0.000 0.408 14 L N -0.220 121.010 121.223 0.012 0.000 2.056 14 L HA -0.228 4.113 4.340 0.000 0.000 0.207 14 L C 2.664 179.540 176.870 0.010 0.000 1.078 14 L CA 1.349 56.195 54.840 0.010 0.000 0.749 14 L CB -0.671 41.386 42.059 -0.004 0.000 0.901 14 L HN 0.307 nan 8.230 nan 0.000 0.433 15 Q N -0.452 119.351 119.800 0.005 0.000 2.045 15 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 15 Q C 2.355 178.362 176.000 0.013 0.000 0.991 15 Q CA 1.840 57.647 55.803 0.006 0.000 0.851 15 Q CB -0.308 28.431 28.738 0.001 0.000 0.911 15 Q HN 0.333 nan 8.270 nan 0.000 0.418 16 V N 0.917 120.841 119.914 0.016 0.000 2.295 16 V HA -0.242 3.878 4.120 0.000 0.000 0.246 16 V C 2.159 178.273 176.094 0.033 0.000 1.049 16 V CA 1.504 63.816 62.300 0.020 0.000 1.024 16 V CB -0.414 31.420 31.823 0.018 0.000 0.648 16 V HN 0.365 nan 8.190 nan 0.000 0.447 17 L N -0.716 120.536 121.223 0.048 0.000 2.217 17 L HA -0.164 4.176 4.340 0.000 0.000 0.211 17 L C 2.640 179.556 176.870 0.077 0.000 1.107 17 L CA 1.207 56.097 54.840 0.084 0.000 0.783 17 L CB -0.487 41.652 42.059 0.134 0.000 0.919 17 L HN 0.409 nan 8.230 nan 0.000 0.442 18 Q N -0.293 119.531 119.800 0.041 0.000 2.181 18 Q HA -0.202 4.138 4.340 0.000 0.000 0.205 18 Q C 1.857 177.870 176.000 0.022 0.000 0.980 18 Q CA 1.226 57.042 55.803 0.021 0.000 0.862 18 Q CB 0.143 28.884 28.738 0.005 0.000 0.905 18 Q HN 0.483 nan 8.270 nan 0.000 0.429 19 E N 0.102 120.316 120.200 0.023 0.000 2.276 19 E HA 0.007 4.357 4.350 0.000 0.000 0.193 19 E C -0.027 176.589 176.600 0.026 0.000 0.983 19 E CA 0.538 56.949 56.400 0.019 0.000 0.861 19 E CB 0.184 29.892 29.700 0.014 0.000 0.817 19 E HN 0.331 nan 8.360 nan 0.000 0.485 20 N N -0.190 118.532 118.700 0.036 0.000 2.750 20 N HA 0.237 4.977 4.740 0.000 0.000 0.253 20 N C 0.393 175.935 175.510 0.053 0.000 1.408 20 N CA -0.083 52.988 53.050 0.034 0.000 0.780 20 N CB 1.526 40.026 38.487 0.021 0.000 1.191 20 N HN -0.001 nan 8.380 nan 0.000 0.511 21 G N -0.120 108.728 108.800 0.079 0.000 2.920 21 G HA2 -0.124 3.836 3.960 0.000 0.000 0.208 21 G HA3 -0.124 3.836 3.960 0.000 0.000 0.208 21 G C 1.136 176.052 174.900 0.027 0.000 1.159 21 G CA 0.084 45.275 45.100 0.151 0.000 0.784 21 G HN 0.337 nan 8.290 nan 0.000 0.535 22 R N -0.419 120.073 120.500 -0.013 0.000 2.508 22 R HA 0.346 4.686 4.340 0.000 0.000 0.300 22 R C 0.165 176.427 176.300 -0.062 0.000 0.970 22 R CA -0.363 55.697 56.100 -0.066 0.000 1.102 22 R CB 0.016 30.293 30.300 -0.038 0.000 1.246 22 R HN 0.190 nan 8.270 nan 0.000 0.539 23 L N 2.165 123.363 121.223 -0.041 0.000 2.506 23 L HA 0.025 4.365 4.340 0.000 0.000 0.281 23 L C 0.920 177.759 176.870 -0.051 0.000 1.228 23 L CA 0.246 55.066 54.840 -0.033 0.000 0.850 23 L CB 0.642 42.692 42.059 -0.015 0.000 1.110 23 L HN 0.224 nan 8.230 nan 0.000 0.496 24 T N -1.124 113.406 114.554 -0.040 0.000 2.900 24 T HA -0.024 4.326 4.350 0.000 0.000 0.307 24 T C 0.967 175.647 174.700 -0.033 0.000 1.065 24 T CA -0.333 61.743 62.100 -0.041 0.000 1.105 24 T CB 0.706 69.556 68.868 -0.030 0.000 0.979 24 T HN 0.660 nan 8.240 nan 0.000 0.544 25 N N 1.135 119.815 118.700 -0.034 0.000 2.094 25 N HA -0.145 4.595 4.740 0.000 0.000 0.191 25 N C 1.638 177.139 175.510 -0.014 0.000 1.023 25 N CA 1.681 54.717 53.050 -0.022 0.000 0.857 25 N CB -0.702 37.773 38.487 -0.021 0.000 1.013 25 N HN 0.516 nan 8.380 nan 0.000 0.426 26 V N 0.729 120.634 119.914 -0.015 0.000 2.255 26 V HA -0.235 3.885 4.120 0.000 0.000 0.247 26 V C 2.137 178.226 176.094 -0.009 0.000 1.051 26 V CA 2.019 64.313 62.300 -0.011 0.000 1.018 26 V CB -0.601 31.215 31.823 -0.011 0.000 0.641 26 V HN 0.420 nan 8.190 nan 0.000 0.445 27 E N -0.439 119.754 120.200 -0.011 0.000 2.051 27 E HA -0.260 4.090 4.350 0.000 0.000 0.192 27 E C 2.123 178.720 176.600 -0.005 0.000 0.991 27 E CA 1.478 57.873 56.400 -0.008 0.000 0.799 27 E CB -0.283 29.410 29.700 -0.010 0.000 0.748 27 E HN 0.404 nan 8.360 nan 0.000 0.449 28 L N 1.360 122.579 121.223 -0.006 0.000 1.989 28 L HA -0.236 4.104 4.340 0.000 0.000 0.211 28 L C 2.425 179.296 176.870 0.002 0.000 1.071 28 L CA 2.490 57.331 54.840 0.001 0.000 0.749 28 L CB -0.896 41.164 42.059 0.002 0.000 0.890 28 L HN 0.128 nan 8.230 nan 0.000 0.431 29 S N -1.430 114.270 115.700 -0.000 0.000 2.383 29 S HA -0.286 4.184 4.470 0.000 0.000 0.229 29 S C 1.957 176.557 174.600 -0.000 0.000 1.030 29 S CA 1.313 59.514 58.200 0.000 0.000 1.002 29 S CB -0.868 62.332 63.200 -0.001 0.000 0.829 29 S HN 0.662 nan 8.310 nan 0.000 0.467 30 E N 1.359 121.558 120.200 -0.001 0.000 2.110 30 E HA -0.148 4.203 4.350 0.000 0.000 0.193 30 E C 2.237 178.837 176.600 0.000 0.000 0.988 30 E CA 0.914 57.313 56.400 -0.001 0.000 0.804 30 E CB -0.034 29.665 29.700 -0.002 0.000 0.745 30 E HN 0.583 nan 8.360 nan 0.000 0.458 31 R N -0.269 120.232 120.500 0.001 0.000 2.240 31 R HA -0.019 4.321 4.340 0.000 0.000 0.203 31 R C 2.044 178.345 176.300 0.003 0.000 1.011 31 R CA 0.955 57.056 56.100 0.002 0.000 1.007 31 R CB 0.422 30.724 30.300 0.004 0.000 0.911 31 R HN 0.194 nan 8.270 nan 0.000 0.468 32 V N -3.572 116.344 119.914 0.003 0.000 3.578 32 V HA 0.489 4.609 4.120 0.000 0.000 0.290 32 V C 0.704 176.799 176.094 0.001 0.000 1.376 32 V CA 0.083 62.385 62.300 0.002 0.000 1.083 32 V CB 0.334 32.159 31.823 0.004 0.000 0.911 32 V HN 0.137 nan 8.190 nan 0.000 0.433 33 A N 0.291 123.111 122.820 0.001 0.000 2.815 33 A HA -0.123 4.197 4.320 0.000 0.000 0.292 33 A C -0.209 177.375 177.584 -0.000 0.000 1.457 33 A CA 1.314 53.351 52.037 -0.000 0.000 0.735 33 A CB -2.282 16.718 19.000 -0.000 0.000 1.056 33 A HN 0.657 nan 8.150 nan 0.000 0.474 34 L N -0.441 120.783 121.223 0.000 0.000 2.333 34 L HA 0.619 4.959 4.340 0.000 0.000 0.263 34 L C 0.828 177.698 176.870 -0.000 0.000 1.014 34 L CA -0.918 53.922 54.840 0.000 0.000 0.820 34 L CB 2.184 44.244 42.059 0.001 0.000 1.352 34 L HN 0.337 nan 8.230 nan 0.000 0.421 35 S N 1.154 116.853 115.700 -0.000 0.000 2.593 35 S HA 0.149 4.619 4.470 0.000 0.000 0.269 35 S C -1.738 172.861 174.600 -0.001 0.000 1.334 35 S CA -0.896 57.303 58.200 -0.001 0.000 1.015 35 S CB 1.219 64.419 63.200 -0.001 0.000 0.912 35 S HN 0.443 nan 8.310 nan 0.000 0.541 36 P HA -0.107 nan 4.420 nan 0.000 0.215 36 P C 1.708 179.007 177.300 -0.002 0.000 1.153 36 P CA 0.939 64.037 63.100 -0.003 0.000 0.853 36 P CB 0.017 31.714 31.700 -0.005 0.000 0.788 37 S N -0.285 115.414 115.700 -0.001 0.000 2.348 37 S HA -0.064 4.406 4.470 0.000 0.000 0.221 37 S C -0.428 174.173 174.600 0.001 0.000 1.033 37 S CA 1.867 60.066 58.200 -0.000 0.000 1.010 37 S CB -1.964 61.236 63.200 -0.001 0.000 0.891 37 S HN 0.064 nan 8.310 nan 0.000 0.442 38 P HA -0.048 nan 4.420 nan 0.000 0.215 38 P C 1.975 179.278 177.300 0.004 0.000 1.153 38 P CA 1.034 64.135 63.100 0.002 0.000 0.853 38 P CB -0.649 31.052 31.700 0.002 0.000 0.788 39 C N -0.756 118.546 119.300 0.004 0.000 2.429 39 C HA -0.096 4.364 4.460 0.000 0.000 0.277 39 C C 2.666 177.662 174.990 0.009 0.000 1.262 39 C CA 0.556 59.577 59.018 0.006 0.000 1.733 39 C CB -2.039 25.703 27.740 0.004 0.000 2.010 39 C HN 0.085 nan 8.230 nan 0.000 0.483 40 L N 1.326 122.553 121.223 0.006 0.000 2.093 40 L HA -0.023 4.317 4.340 0.000 0.000 0.208 40 L C 2.764 179.640 176.870 0.011 0.000 1.085 40 L CA 1.946 56.791 54.840 0.007 0.000 0.755 40 L CB -1.038 41.022 42.059 0.001 0.000 0.904 40 L HN 0.366 nan 8.230 nan 0.000 0.435 41 R N -0.634 119.871 120.500 0.009 0.000 2.070 41 R HA -0.185 4.156 4.340 0.000 0.000 0.233 41 R C 2.440 178.748 176.300 0.013 0.000 1.137 41 R CA 1.742 57.848 56.100 0.010 0.000 0.945 41 R CB -0.178 30.126 30.300 0.007 0.000 0.845 41 R HN 0.305 nan 8.270 nan 0.000 0.430 42 R N 0.401 120.909 120.500 0.012 0.000 2.083 42 R HA -0.139 4.201 4.340 0.000 0.000 0.237 42 R C 2.460 178.773 176.300 0.022 0.000 1.137 42 R CA 1.662 57.770 56.100 0.014 0.000 0.951 42 R CB -0.513 29.794 30.300 0.011 0.000 0.851 42 R HN 0.300 nan 8.270 nan 0.000 0.434 43 L N 1.193 122.434 121.223 0.030 0.000 2.012 43 L HA -0.245 4.095 4.340 0.000 0.000 0.210 43 L C 1.972 178.874 176.870 0.053 0.000 1.073 43 L CA 1.782 56.652 54.840 0.050 0.000 0.748 43 L CB -0.224 41.871 42.059 0.060 0.000 0.891 43 L HN 0.214 nan 8.230 nan 0.000 0.431 44 K N -0.641 119.783 120.400 0.040 0.000 2.063 44 K HA -0.236 4.084 4.320 0.000 0.000 0.208 44 K C 2.052 178.670 176.600 0.029 0.000 1.048 44 K CA 1.618 57.928 56.287 0.037 0.000 0.928 44 K CB -0.127 32.389 32.500 0.026 0.000 0.713 44 K HN 0.482 nan 8.250 nan 0.000 0.442 45 Q N 0.562 120.376 119.800 0.022 0.000 2.084 45 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 45 Q C 2.197 178.206 176.000 0.015 0.000 0.978 45 Q CA 1.193 57.005 55.803 0.016 0.000 0.844 45 Q CB -0.118 28.627 28.738 0.011 0.000 0.898 45 Q HN 0.304 nan 8.270 nan 0.000 0.426 46 L N 0.469 121.703 121.223 0.018 0.000 2.083 46 L HA -0.197 4.143 4.340 0.000 0.000 0.209 46 L C 2.145 179.019 176.870 0.008 0.000 1.083 46 L CA 1.192 56.039 54.840 0.011 0.000 0.752 46 L CB -0.303 41.764 42.059 0.015 0.000 0.899 46 L HN 0.233 nan 8.230 nan 0.000 0.433 47 E N -0.049 120.166 120.200 0.024 0.000 2.072 47 E HA -0.201 4.150 4.350 0.000 0.000 0.191 47 E C 1.732 178.341 176.600 0.015 0.000 0.985 47 E CA 1.236 57.650 56.400 0.024 0.000 0.801 47 E CB -0.021 29.721 29.700 0.069 0.000 0.750 47 E HN 0.436 nan 8.360 nan 0.000 0.452 48 D N 0.530 120.941 120.400 0.018 0.000 2.144 48 D HA -0.096 4.544 4.640 0.000 0.000 0.200 48 D C 1.754 178.058 176.300 0.007 0.000 0.978 48 D CA 1.128 55.136 54.000 0.013 0.000 0.833 48 D CB -0.221 40.587 40.800 0.014 0.000 0.961 48 D HN 0.146 nan 8.370 nan 0.000 0.470 49 A N -0.153 122.670 122.820 0.005 0.000 2.172 49 A HA 0.254 4.574 4.320 0.000 0.000 0.216 49 A C 1.867 179.451 177.584 -0.001 0.000 1.154 49 A CA 1.535 53.574 52.037 0.003 0.000 0.701 49 A CB -0.407 18.594 19.000 0.002 0.000 0.789 49 A HN 0.306 nan 8.150 nan 0.000 0.465 50 G N -1.362 107.435 108.800 -0.005 0.000 2.141 50 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 50 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 50 G C 0.762 175.651 174.900 -0.018 0.000 0.982 50 G CA 0.456 45.549 45.100 -0.011 0.000 0.662 50 G HN 0.427 nan 8.290 nan 0.000 0.527 51 I N -0.040 120.519 120.570 -0.019 0.000 2.193 51 I HA -0.011 4.159 4.170 0.000 0.000 0.240 51 I C 1.409 177.497 176.117 -0.048 0.000 1.084 51 I CA 0.951 62.238 61.300 -0.022 0.000 1.365 51 I CB -0.220 37.772 38.000 -0.014 0.000 1.064 51 I HN 0.052 nan 8.210 nan 0.000 0.410 52 V N 3.527 123.398 119.914 -0.072 0.000 2.405 52 V HA 0.065 4.186 4.120 0.000 0.000 0.264 52 V C 1.348 177.348 176.094 -0.156 0.000 1.048 52 V CA -0.039 62.169 62.300 -0.154 0.000 0.966 52 V CB 0.594 32.293 31.823 -0.206 0.000 1.015 52 V HN 0.437 nan 8.190 nan 0.000 0.477 53 R N 3.527 123.938 120.500 -0.148 0.000 2.223 53 R HA 0.280 4.620 4.340 0.000 0.000 0.198 53 R C 0.625 176.847 176.300 -0.130 0.000 0.984 53 R CA 0.094 56.132 56.100 -0.103 0.000 1.018 53 R CB 0.712 30.977 30.300 -0.059 0.000 0.945 53 R HN 0.641 nan 8.270 nan 0.000 0.479 54 Q N -0.403 119.260 119.800 -0.228 0.000 2.594 54 Q HA 0.255 4.595 4.340 0.000 0.000 0.278 54 Q C -1.991 173.791 176.000 -0.365 0.000 0.961 54 Q CA -0.789 54.893 55.803 -0.201 0.000 0.844 54 Q CB 1.833 30.525 28.738 -0.077 0.000 1.475 54 Q HN 0.143 nan 8.270 nan 0.000 0.389 55 Y N 0.043 120.345 120.300 0.002 0.000 2.341 55 Y HA 0.787 5.337 4.550 0.000 0.000 0.337 55 Y C -0.005 175.895 175.900 -0.001 0.000 1.014 55 Y CA -0.349 57.751 58.100 0.001 0.000 1.111 55 Y CB 2.310 40.769 38.460 -0.001 0.000 1.194 55 Y HN 0.596 nan 8.280 nan 0.000 0.462 56 A N 1.757 124.662 122.820 0.141 0.000 2.455 56 A HA 0.824 5.144 4.320 0.000 0.000 0.300 56 A C -1.125 176.495 177.584 0.061 0.000 1.040 56 A CA -0.754 51.328 52.037 0.075 0.000 0.697 56 A CB 0.734 19.757 19.000 0.038 0.000 1.265 56 A HN 0.861 nan 8.150 nan 0.000 0.407 57 A N 2.420 125.263 122.820 0.039 0.000 2.409 57 A HA 0.596 4.916 4.320 0.000 0.000 0.267 57 A C -0.218 177.373 177.584 0.010 0.000 1.127 57 A CA -0.029 52.020 52.037 0.021 0.000 0.795 57 A CB -0.319 18.687 19.000 0.009 0.000 1.061 57 A HN 0.818 nan 8.150 nan 0.000 0.502 58 L N 3.661 124.891 121.223 0.012 0.000 2.295 58 L HA 0.470 4.810 4.340 0.000 0.000 0.285 58 L C -0.268 176.597 176.870 -0.008 0.000 1.035 58 L CA -0.316 54.528 54.840 0.007 0.000 0.806 58 L CB 1.036 43.111 42.059 0.026 0.000 1.214 58 L HN 0.576 nan 8.230 nan 0.000 0.426 59 L N 1.462 122.664 121.223 -0.035 0.000 2.334 59 L HA 0.423 4.763 4.340 0.000 0.000 0.270 59 L C 0.424 177.256 176.870 -0.063 0.000 1.018 59 L CA -0.564 54.244 54.840 -0.054 0.000 0.811 59 L CB 1.949 43.959 42.059 -0.083 0.000 1.271 59 L HN 0.552 nan 8.230 nan 0.000 0.443 60 S N 1.318 116.987 115.700 -0.051 0.000 2.448 60 S HA 0.233 4.703 4.470 0.000 0.000 0.279 60 S C -1.669 172.877 174.600 -0.089 0.000 1.195 60 S CA -1.317 56.855 58.200 -0.045 0.000 1.051 60 S CB 0.944 64.134 63.200 -0.016 0.000 0.948 60 S HN 0.340 nan 8.310 nan 0.000 0.493 61 P HA -0.134 nan 4.420 nan 0.000 0.215 61 P C 1.352 178.613 177.300 -0.064 0.000 1.157 61 P CA 1.086 64.070 63.100 -0.193 0.000 0.874 61 P CB 0.142 31.726 31.700 -0.193 0.000 0.790 62 E N -0.302 119.893 120.200 -0.008 0.000 2.153 62 E HA -0.140 4.210 4.350 0.000 0.000 0.194 62 E C 2.106 178.705 176.600 -0.001 0.000 0.988 62 E CA 1.680 58.088 56.400 0.014 0.000 0.811 62 E CB -0.733 28.984 29.700 0.028 0.000 0.746 62 E HN 0.356 nan 8.360 nan 0.000 0.466 63 S N 0.633 116.325 115.700 -0.014 0.000 2.419 63 S HA -0.108 4.362 4.470 0.000 0.000 0.233 63 S C 1.865 176.452 174.600 -0.021 0.000 1.016 63 S CA 1.209 59.400 58.200 -0.015 0.000 0.974 63 S CB -0.368 62.821 63.200 -0.019 0.000 0.786 63 S HN 0.136 nan 8.310 nan 0.000 0.492 64 V N -1.637 118.256 119.914 -0.036 0.000 3.043 64 V HA 0.481 4.601 4.120 0.000 0.000 0.357 64 V C 0.337 176.416 176.094 -0.024 0.000 1.372 64 V CA -0.000 62.277 62.300 -0.038 0.000 1.214 64 V CB -1.551 30.233 31.823 -0.065 0.000 1.224 64 V HN 0.462 nan 8.190 nan 0.000 0.507 65 N N 0.563 119.260 118.700 -0.005 0.000 2.754 65 N HA -0.210 4.530 4.740 0.000 0.000 0.248 65 N C -0.397 175.135 175.510 0.037 0.000 1.093 65 N CA 0.987 54.048 53.050 0.017 0.000 0.699 65 N CB -1.641 36.857 38.487 0.018 0.000 1.016 65 N HN 0.737 nan 8.380 nan 0.000 0.552 66 L N -0.447 120.797 121.223 0.034 0.000 2.603 66 L HA 0.429 4.769 4.340 0.000 0.000 0.242 66 L C 1.665 178.636 176.870 0.169 0.000 1.169 66 L CA -0.032 54.865 54.840 0.095 0.000 1.029 66 L CB 0.517 42.586 42.059 0.017 0.000 1.361 66 L HN 0.330 nan 8.230 nan 0.000 0.439 67 G N 1.221 110.104 108.800 0.137 0.000 2.848 67 G HA2 0.017 3.977 3.960 0.000 0.000 0.208 67 G HA3 0.017 3.977 3.960 0.000 0.000 0.208 67 G C 0.185 175.167 174.900 0.137 0.000 1.152 67 G CA 0.153 45.327 45.100 0.123 0.000 0.789 67 G HN 0.258 nan 8.290 nan 0.000 0.531 68 L N 0.297 121.631 121.223 0.184 0.000 2.343 68 L HA 0.498 4.839 4.340 0.000 0.000 0.278 68 L C -0.544 176.407 176.870 0.135 0.000 0.996 68 L CA -0.814 54.120 54.840 0.157 0.000 0.831 68 L CB 2.089 44.238 42.059 0.150 0.000 1.232 68 L HN 0.075 nan 8.230 nan 0.000 0.413 69 Q N 3.897 123.676 119.800 -0.035 0.000 2.333 69 Q HA 0.815 5.156 4.340 0.000 0.000 0.265 69 Q C -1.308 174.550 176.000 -0.236 0.000 0.989 69 Q CA -0.628 54.897 55.803 -0.463 0.000 0.842 69 Q CB 1.660 30.021 28.738 -0.628 0.000 1.262 69 Q HN 0.820 nan 8.270 nan 0.000 0.451 70 A N 3.983 126.621 122.820 -0.304 0.000 2.337 70 A HA 0.712 5.032 4.320 0.000 0.000 0.329 70 A C -1.503 175.806 177.584 -0.459 0.000 1.146 70 A CA -0.532 51.328 52.037 -0.295 0.000 0.800 70 A CB 0.674 19.667 19.000 -0.011 0.000 1.220 70 A HN 0.736 nan 8.150 nan 0.000 0.472 71 F N 1.775 121.564 119.950 -0.269 0.000 2.402 71 F HA 0.522 5.050 4.527 0.000 0.000 0.355 71 F C -0.036 175.709 175.800 -0.091 0.000 1.123 71 F CA -0.183 57.744 58.000 -0.121 0.000 1.021 71 F CB 1.579 40.512 39.000 -0.112 0.000 1.160 71 F HN 0.326 nan 8.300 nan 0.000 0.451 72 I N 4.377 125.060 120.570 0.189 0.000 2.362 72 I HA 0.451 4.621 4.170 0.000 0.000 0.289 72 I C -0.382 175.866 176.117 0.217 0.000 0.994 72 I CA -0.775 60.649 61.300 0.207 0.000 1.158 72 I CB 1.511 39.696 38.000 0.309 0.000 1.315 72 I HN 0.433 nan 8.210 nan 0.000 0.451 73 R N 5.424 126.020 120.500 0.160 0.000 2.215 73 R HA 0.604 4.944 4.340 0.000 0.000 0.336 73 R C -1.116 175.256 176.300 0.120 0.000 0.996 73 R CA -0.618 55.566 56.100 0.139 0.000 0.847 73 R CB 1.760 32.112 30.300 0.087 0.000 1.127 73 R HN 0.352 nan 8.270 nan 0.000 0.465 74 V N 2.453 122.451 119.914 0.139 0.000 2.417 74 V HA 0.254 4.374 4.120 0.000 0.000 0.291 74 V C -0.112 175.997 176.094 0.026 0.000 1.024 74 V CA -0.616 61.719 62.300 0.059 0.000 0.861 74 V CB 2.048 33.886 31.823 0.026 0.000 0.985 74 V HN 0.733 nan 8.190 nan 0.000 0.436 75 S N 5.105 120.787 115.700 -0.030 0.000 2.457 75 S HA 0.566 5.037 4.470 0.000 0.000 0.289 75 S C -0.286 174.256 174.600 -0.097 0.000 1.163 75 S CA -0.274 57.906 58.200 -0.033 0.000 1.078 75 S CB 1.169 64.356 63.200 -0.022 0.000 0.987 75 S HN 0.569 nan 8.310 nan 0.000 0.482 76 I N 3.087 123.621 120.570 -0.061 0.000 2.428 76 I HA 0.272 4.442 4.170 0.000 0.000 0.289 76 I C 0.636 176.724 176.117 -0.049 0.000 1.019 76 I CA -0.576 60.663 61.300 -0.102 0.000 1.351 76 I CB 0.690 38.709 38.000 0.032 0.000 1.412 76 I HN 0.554 nan 8.210 nan 0.000 0.513 77 R N 4.404 124.871 120.500 -0.055 0.000 2.623 77 R HA 0.053 4.393 4.340 0.000 0.000 0.271 77 R C -0.254 176.059 176.300 0.021 0.000 1.043 77 R CA -0.292 55.804 56.100 -0.005 0.000 1.083 77 R CB 0.429 30.739 30.300 0.016 0.000 0.974 77 R HN 0.458 nan 8.270 nan 0.000 0.436 78 K N 2.831 123.246 120.400 0.026 0.000 2.150 78 K HA 0.318 4.639 4.320 0.000 0.000 0.261 78 K C -1.699 174.928 176.600 0.044 0.000 1.127 78 K CA 0.083 56.390 56.287 0.032 0.000 0.989 78 K CB 0.530 33.043 32.500 0.022 0.000 1.475 78 K HN 0.583 nan 8.250 nan 0.000 0.391 79 A N 3.094 125.950 122.820 0.061 0.000 2.589 79 A HA 0.367 4.687 4.320 0.000 0.000 0.296 79 A C -1.227 176.406 177.584 0.083 0.000 1.062 79 A CA -1.018 51.062 52.037 0.071 0.000 0.686 79 A CB 0.702 19.758 19.000 0.093 0.000 1.282 79 A HN 0.560 nan 8.150 nan 0.000 0.404 80 K N 1.223 121.664 120.400 0.069 0.000 2.511 80 K HA 0.071 4.391 4.320 0.000 0.000 0.277 80 K C -0.348 176.312 176.600 0.099 0.000 1.025 80 K CA 1.544 57.872 56.287 0.068 0.000 1.112 80 K CB -0.063 32.466 32.500 0.047 0.000 0.859 80 K HN 0.629 nan 8.250 nan 0.000 0.485 81 D N 1.048 121.508 120.400 0.099 0.000 2.946 81 D HA -0.273 4.367 4.640 0.000 0.000 0.202 81 D C 0.833 177.236 176.300 0.172 0.000 1.068 81 D CA 1.306 55.377 54.000 0.119 0.000 1.011 81 D CB -1.268 39.595 40.800 0.105 0.000 1.105 81 D HN 0.627 nan 8.370 nan 0.000 0.425 82 A N 0.577 123.503 122.820 0.177 0.000 1.883 82 A HA -0.219 4.101 4.320 0.000 0.000 0.217 82 A C 2.237 179.876 177.584 0.092 0.000 1.186 82 A CA 2.057 54.182 52.037 0.148 0.000 0.624 82 A CB -0.356 18.697 19.000 0.089 0.000 0.822 82 A HN 0.370 nan 8.150 nan 0.000 0.444 83 R N -0.652 119.917 120.500 0.114 0.000 2.083 83 R HA -0.158 4.183 4.340 0.000 0.000 0.237 83 R C 2.169 178.541 176.300 0.119 0.000 1.137 83 R CA 1.771 57.967 56.100 0.159 0.000 0.951 83 R CB -0.331 30.107 30.300 0.230 0.000 0.851 83 R HN 0.578 nan 8.270 nan 0.000 0.434 84 E N 0.424 120.685 120.200 0.102 0.000 2.047 84 E HA -0.141 4.210 4.350 0.000 0.000 0.191 84 E C 1.621 178.245 176.600 0.041 0.000 0.987 84 E CA 1.277 57.715 56.400 0.062 0.000 0.799 84 E CB -0.129 29.610 29.700 0.064 0.000 0.752 84 E HN 0.230 nan 8.360 nan 0.000 0.449 85 D N -0.172 120.294 120.400 0.109 0.000 2.123 85 D HA -0.170 4.470 4.640 0.000 0.000 0.196 85 D C 1.610 177.961 176.300 0.086 0.000 0.992 85 D CA 0.735 54.835 54.000 0.167 0.000 0.833 85 D CB -0.323 40.711 40.800 0.389 0.000 0.954 85 D HN 0.127 nan 8.370 nan 0.000 0.455 86 F N 1.451 121.264 119.950 -0.228 0.000 2.186 86 F HA -0.068 4.459 4.527 0.000 0.000 0.299 86 F C 2.156 177.639 175.800 -0.528 0.000 1.090 86 F CA 1.282 58.919 58.000 -0.606 0.000 1.307 86 F CB -0.326 38.279 39.000 -0.659 0.000 1.019 86 F HN -0.059 nan 8.300 nan 0.000 0.489 87 A N 0.547 123.121 122.820 -0.411 0.000 1.877 87 A HA -0.073 4.247 4.320 0.000 0.000 0.216 87 A C 2.447 179.772 177.584 -0.433 0.000 1.186 87 A CA 1.917 53.694 52.037 -0.434 0.000 0.620 87 A CB -1.600 17.299 19.000 -0.168 0.000 0.822 87 A HN 0.494 nan 8.150 nan 0.000 0.443 88 A N -0.612 122.030 122.820 -0.297 0.000 1.933 88 A HA -0.057 4.263 4.320 0.000 0.000 0.218 88 A C 2.446 179.805 177.584 -0.375 0.000 1.175 88 A CA 2.083 53.971 52.037 -0.249 0.000 0.628 88 A CB -0.817 18.109 19.000 -0.124 0.000 0.814 88 A HN 0.462 nan 8.150 nan 0.000 0.444 89 S N -0.433 114.965 115.700 -0.504 0.000 2.355 89 S HA -0.128 4.343 4.470 0.000 0.000 0.222 89 S C 1.888 175.584 174.600 -1.507 0.000 1.031 89 S CA 1.346 59.045 58.200 -0.834 0.000 0.993 89 S CB -0.557 62.247 63.200 -0.660 0.000 0.859 89 S HN 0.322 nan 8.310 nan 0.000 0.453 90 V N 2.196 121.216 119.914 -1.489 0.000 2.380 90 V HA -0.217 3.903 4.120 0.000 0.000 0.251 90 V C 2.432 178.190 176.094 -0.561 0.000 1.063 90 V CA 1.703 63.346 62.300 -1.095 0.000 1.055 90 V CB -0.637 30.628 31.823 -0.930 0.000 0.657 90 V HN 0.391 nan 8.190 nan 0.000 0.455 91 R N -0.214 119.999 120.500 -0.478 0.000 2.193 91 R HA -0.113 4.228 4.340 0.000 0.000 0.229 91 R C 1.964 178.142 176.300 -0.203 0.000 1.110 91 R CA 1.016 56.952 56.100 -0.273 0.000 0.988 91 R CB -0.167 30.000 30.300 -0.222 0.000 0.871 91 R HN 0.501 nan 8.270 nan 0.000 0.458 92 K N -0.817 119.418 120.400 -0.275 0.000 2.374 92 K HA 0.025 4.345 4.320 0.000 0.000 0.196 92 K C -0.478 176.169 176.600 0.078 0.000 1.023 92 K CA -0.039 56.178 56.287 -0.117 0.000 1.103 92 K CB 0.476 32.908 32.500 -0.113 0.000 0.848 92 K HN 0.038 nan 8.250 nan 0.000 0.528 93 W N 2.041 123.324 121.300 -0.028 0.000 2.317 93 W HA 0.246 4.906 4.660 0.000 0.000 0.327 93 W C -2.217 174.259 176.519 -0.072 0.000 1.036 93 W CA -2.943 54.401 57.345 -0.002 0.000 1.419 93 W CB 0.484 29.990 29.460 0.076 0.000 1.253 93 W HN -0.054 nan 8.180 nan 0.000 0.392 94 P HA -0.202 nan 4.420 nan 0.000 0.222 94 P C 1.526 178.780 177.300 -0.077 0.000 1.147 94 P CA 1.755 64.860 63.100 0.009 0.000 0.790 94 P CB 0.302 32.002 31.700 -0.000 0.000 0.780 95 E N -0.395 119.705 120.200 -0.166 0.000 2.268 95 E HA -0.046 4.305 4.350 0.000 0.000 0.195 95 E C 0.341 176.729 176.600 -0.353 0.000 0.995 95 E CA 0.685 56.840 56.400 -0.409 0.000 0.836 95 E CB -0.739 28.491 29.700 -0.783 0.000 0.763 95 E HN 0.083 nan 8.360 nan 0.000 0.491 96 V N 2.498 122.312 119.914 -0.166 0.000 2.368 96 V HA 0.034 4.155 4.120 0.000 0.000 0.266 96 V C 1.038 177.110 176.094 -0.038 0.000 1.045 96 V CA -0.215 62.048 62.300 -0.062 0.000 0.899 96 V CB 1.045 32.929 31.823 0.102 0.000 1.006 96 V HN 0.048 nan 8.190 nan 0.000 0.470 97 L N 3.983 125.189 121.223 -0.028 0.000 2.202 97 L HA 0.182 4.522 4.340 0.000 0.000 0.205 97 L C 1.100 177.950 176.870 -0.032 0.000 1.083 97 L CA 1.086 55.924 54.840 -0.002 0.000 0.790 97 L CB 0.123 42.226 42.059 0.073 0.000 0.942 97 L HN 0.850 nan 8.230 nan 0.000 0.452 98 S N -2.702 112.966 115.700 -0.054 0.000 2.556 98 S HA 0.610 5.080 4.470 0.000 0.000 0.271 98 S C -1.128 173.333 174.600 -0.231 0.000 1.135 98 S CA -1.127 56.963 58.200 -0.182 0.000 0.858 98 S CB 1.849 65.005 63.200 -0.073 0.000 1.114 98 S HN 0.008 nan 8.310 nan 0.000 0.468 99 C N 2.463 121.449 119.300 -0.523 0.000 2.752 99 C HA 0.802 5.263 4.460 0.000 0.000 0.360 99 C C -2.175 172.525 174.990 -0.485 0.000 1.081 99 C CA -0.575 58.280 59.018 -0.271 0.000 1.272 99 C CB -0.511 27.150 27.740 -0.133 0.000 1.754 99 C HN 0.799 nan 8.230 nan 0.000 0.483 100 F N 4.343 124.428 119.950 0.225 0.000 2.529 100 F HA 0.673 5.201 4.527 0.000 0.000 0.320 100 F C 0.667 176.562 175.800 0.159 0.000 1.118 100 F CA -0.367 57.736 58.000 0.171 0.000 0.915 100 F CB 1.688 40.754 39.000 0.110 0.000 1.161 100 F HN 0.843 nan 8.300 nan 0.000 0.445 101 A N 4.818 127.765 122.820 0.211 0.000 2.454 101 A HA 0.647 4.967 4.320 0.000 0.000 0.260 101 A C -0.553 177.013 177.584 -0.030 0.000 1.106 101 A CA -0.137 51.806 52.037 -0.157 0.000 0.780 101 A CB 0.015 18.876 19.000 -0.231 0.000 1.044 101 A HN 0.798 nan 8.150 nan 0.000 0.498 102 L N 1.667 122.841 121.223 -0.081 0.000 2.303 102 L HA 0.462 4.802 4.340 0.000 0.000 0.266 102 L C 1.700 178.534 176.870 -0.059 0.000 1.011 102 L CA -0.350 54.471 54.840 -0.032 0.000 0.818 102 L CB 2.155 44.215 42.059 0.001 0.000 1.326 102 L HN 0.917 nan 8.230 nan 0.000 0.435 103 T N -3.054 111.475 114.554 -0.042 0.000 3.043 103 T HA 0.074 4.424 4.350 0.000 0.000 0.263 103 T C 0.913 175.590 174.700 -0.038 0.000 1.094 103 T CA 0.454 62.530 62.100 -0.041 0.000 1.127 103 T CB -0.010 68.837 68.868 -0.034 0.000 0.905 103 T HN 0.666 nan 8.240 nan 0.000 0.490 104 G N 1.818 110.597 108.800 -0.035 0.000 2.666 104 G HA2 0.327 4.287 3.960 0.000 0.000 0.207 104 G HA3 0.327 4.287 3.960 0.000 0.000 0.207 104 G C 0.773 175.656 174.900 -0.028 0.000 1.481 104 G CA 0.118 45.201 45.100 -0.029 0.000 1.071 104 G HN 0.515 nan 8.290 nan 0.000 0.572 105 E N -1.219 118.968 120.200 -0.021 0.000 2.358 105 E HA 0.021 4.371 4.350 0.000 0.000 0.195 105 E C 0.293 176.885 176.600 -0.014 0.000 1.010 105 E CA 0.608 56.998 56.400 -0.017 0.000 0.856 105 E CB -0.169 29.523 29.700 -0.012 0.000 0.795 105 E HN 0.148 nan 8.360 nan 0.000 0.504 106 T N 2.257 116.806 114.554 -0.009 0.000 2.761 106 T HA 0.040 4.390 4.350 0.000 0.000 0.296 106 T C 0.013 174.699 174.700 -0.022 0.000 0.934 106 T CA -0.520 61.584 62.100 0.007 0.000 1.091 106 T CB 1.280 70.170 68.868 0.036 0.000 0.896 106 T HN 0.091 nan 8.240 nan 0.000 0.515 107 D N 1.959 122.339 120.400 -0.033 0.000 2.084 107 D HA -0.019 4.621 4.640 0.000 0.000 0.196 107 D C -0.006 176.104 176.300 -0.315 0.000 0.985 107 D CA 1.606 55.511 54.000 -0.159 0.000 0.826 107 D CB 0.115 40.868 40.800 -0.078 0.000 0.978 107 D HN 0.575 nan 8.370 nan 0.000 0.456 108 Y N -0.698 119.640 120.300 0.064 0.000 2.442 108 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 108 Y C -0.623 175.386 175.900 0.182 0.000 0.976 108 Y CA -1.154 57.039 58.100 0.154 0.000 1.040 108 Y CB 2.064 40.670 38.460 0.243 0.000 1.228 108 Y HN -0.237 nan 8.280 nan 0.000 0.451 109 L N 4.577 126.025 121.223 0.375 0.000 2.305 109 L HA 0.653 4.993 4.340 0.000 0.000 0.284 109 L C -1.760 175.329 176.870 0.366 0.000 1.013 109 L CA -0.534 54.513 54.840 0.345 0.000 0.819 109 L CB 0.608 42.858 42.059 0.318 0.000 1.227 109 L HN 0.485 nan 8.230 nan 0.000 0.417 110 L N 4.386 125.796 121.223 0.313 0.000 2.331 110 L HA 0.597 4.937 4.340 0.000 0.000 0.275 110 L C -0.096 176.844 176.870 0.116 0.000 1.022 110 L CA -0.188 54.786 54.840 0.224 0.000 0.812 110 L CB 1.494 43.712 42.059 0.265 0.000 1.257 110 L HN 0.520 nan 8.230 nan 0.000 0.435 111 Q N 1.808 121.602 119.800 -0.009 0.000 2.333 111 Q HA 0.825 5.165 4.340 0.000 0.000 0.268 111 Q C -1.311 174.554 176.000 -0.225 0.000 1.007 111 Q CA -0.436 55.198 55.803 -0.282 0.000 0.810 111 Q CB 2.317 30.930 28.738 -0.209 0.000 1.264 111 Q HN 0.806 nan 8.270 nan 0.000 0.452 112 A N 3.090 125.713 122.820 -0.328 0.000 2.556 112 A HA 0.864 5.184 4.320 0.000 0.000 0.294 112 A C -1.717 175.549 177.584 -0.530 0.000 1.091 112 A CA -0.506 51.351 52.037 -0.301 0.000 0.704 112 A CB 1.282 20.193 19.000 -0.148 0.000 1.300 112 A HN 0.565 nan 8.150 nan 0.000 0.406 113 F N -0.004 119.565 119.950 -0.634 0.000 2.540 113 F HA 0.808 5.335 4.527 0.000 0.000 0.317 113 F C -0.769 174.475 175.800 -0.927 0.000 1.104 113 F CA -0.208 57.490 58.000 -0.504 0.000 0.913 113 F CB 2.151 40.966 39.000 -0.309 0.000 1.170 113 F HN 0.489 nan 8.300 nan 0.000 0.450 114 F N -0.699 119.370 119.950 0.199 0.000 2.643 114 F HA 0.310 4.837 4.527 0.000 0.000 0.314 114 F C 1.076 176.954 175.800 0.130 0.000 1.096 114 F CA -0.864 57.222 58.000 0.144 0.000 0.953 114 F CB 1.632 40.743 39.000 0.184 0.000 1.345 114 F HN 0.460 nan 8.300 nan 0.000 0.468 115 T N -2.649 112.079 114.554 0.289 0.000 2.812 115 T HA 0.112 4.462 4.350 0.000 0.000 0.264 115 T C -0.118 174.677 174.700 0.158 0.000 1.042 115 T CA 1.743 63.948 62.100 0.175 0.000 1.140 115 T CB -0.413 68.531 68.868 0.127 0.000 0.870 115 T HN 0.691 nan 8.240 nan 0.000 0.445 119 A N 0.772 123.686 122.820 0.156 0.000 1.898 119 A HA -0.002 4.318 4.320 0.000 0.000 0.216 119 A C 1.924 179.547 177.584 0.065 0.000 1.181 119 A CA 1.236 53.398 52.037 0.209 0.000 0.620 119 A CB -0.851 18.317 19.000 0.280 0.000 0.819 119 A HN 0.336 nan 8.150 nan 0.000 0.442 120 F N 0.820 120.592 119.950 -0.297 0.000 2.095 120 F HA -0.161 4.366 4.527 0.001 0.000 0.298 120 F C 2.696 178.318 175.800 -0.297 0.000 1.104 120 F CA 1.818 59.374 58.000 -0.740 0.000 1.232 120 F CB -0.515 38.130 39.000 -0.590 0.000 0.987 120 F HN 0.226 nan 8.300 nan 0.000 0.475 121 S N -0.583 115.044 115.700 -0.122 0.000 2.365 121 S HA -0.273 4.197 4.470 0.000 0.000 0.225 121 S C 2.215 176.659 174.600 -0.259 0.000 1.039 121 S CA 1.641 59.730 58.200 -0.186 0.000 1.033 121 S CB -0.691 62.425 63.200 -0.139 0.000 0.887 121 S HN 0.553 nan 8.310 nan 0.000 0.447 122 H N -0.613 118.384 119.070 -0.122 0.000 2.319 122 H HA -0.105 4.451 4.556 0.000 0.000 0.299 122 H C 1.995 177.237 175.328 -0.143 0.000 1.092 122 H CA 1.810 57.801 56.048 -0.095 0.000 1.302 122 H CB -0.836 28.912 29.762 -0.024 0.000 1.373 122 H HN 0.587 nan 8.280 nan 0.000 0.497 123 F N 1.142 120.981 119.950 -0.185 0.000 2.102 123 F HA -0.189 4.338 4.527 0.000 0.000 0.298 123 F C 2.397 177.957 175.800 -0.400 0.000 1.105 123 F CA 1.013 58.845 58.000 -0.281 0.000 1.239 123 F CB -0.694 38.181 39.000 -0.208 0.000 0.991 123 F HN -0.150 nan 8.300 nan 0.000 0.474 124 V N 0.217 119.714 119.914 -0.694 0.000 2.261 124 V HA -0.278 3.842 4.120 0.000 0.000 0.246 124 V C 2.410 178.231 176.094 -0.454 0.000 1.047 124 V CA 1.660 63.549 62.300 -0.685 0.000 1.015 124 V CB -0.720 30.725 31.823 -0.630 0.000 0.642 124 V HN 0.298 nan 8.190 nan 0.000 0.446 125 L N -0.040 120.988 121.223 -0.324 0.000 2.056 125 L HA -0.093 4.247 4.340 0.000 0.000 0.207 125 L C 2.052 178.812 176.870 -0.184 0.000 1.078 125 L CA 1.901 56.616 54.840 -0.208 0.000 0.749 125 L CB -1.137 40.821 42.059 -0.169 0.000 0.901 125 L HN 0.381 nan 8.230 nan 0.000 0.433 126 D N -2.373 117.916 120.400 -0.185 0.000 2.327 126 D HA 0.002 4.642 4.640 0.000 0.000 0.205 126 D C 1.758 177.946 176.300 -0.186 0.000 0.989 126 D CA 0.852 54.778 54.000 -0.123 0.000 0.873 126 D CB 0.516 41.301 40.800 -0.025 0.000 0.955 126 D HN 0.271 nan 8.370 nan 0.000 0.515 127 T N 0.289 114.614 114.554 -0.382 0.000 3.182 127 T HA 0.061 4.411 4.350 0.000 0.000 0.244 127 T C 1.642 176.038 174.700 -0.507 0.000 0.981 127 T CA -0.266 61.548 62.100 -0.476 0.000 1.182 127 T CB 0.069 68.492 68.868 -0.742 0.000 1.043 127 T HN -0.083 nan 8.240 nan 0.000 0.424 128 L N 1.799 122.502 121.223 -0.866 0.000 1.961 128 L HA 0.156 4.496 4.340 0.000 0.000 0.210 128 L C 2.124 178.916 176.870 -0.131 0.000 1.072 128 L CA 1.790 56.320 54.840 -0.516 0.000 0.749 128 L CB -0.845 40.822 42.059 -0.654 0.000 0.889 128 L HN 0.227 nan 8.230 nan 0.000 0.432 129 L N -0.632 120.484 121.223 -0.179 0.000 2.201 129 L HA -0.122 4.218 4.340 0.000 0.000 0.212 129 L C 2.393 179.251 176.870 -0.020 0.000 1.105 129 L CA 1.155 55.949 54.840 -0.077 0.000 0.775 129 L CB -0.713 41.290 42.059 -0.094 0.000 0.913 129 L HN 0.480 nan 8.230 nan 0.000 0.440 130 S N -2.327 113.354 115.700 -0.032 0.000 2.555 130 S HA -0.119 4.351 4.470 0.000 0.000 0.230 130 S C 0.993 175.641 174.600 0.079 0.000 0.978 130 S CA -0.023 58.183 58.200 0.010 0.000 0.934 130 S CB -0.591 62.597 63.200 -0.020 0.000 0.766 130 S HN 0.366 nan 8.310 nan 0.000 0.533 131 H N 2.613 121.715 119.070 0.054 0.000 2.886 131 H HA 0.053 4.610 4.556 0.000 0.000 0.329 131 H C 1.538 176.888 175.328 0.036 0.000 1.044 131 H CA 0.949 57.063 56.048 0.110 0.000 1.456 131 H CB 0.603 30.500 29.762 0.225 0.000 1.464 131 H HN 0.630 nan 8.280 nan 0.000 0.573 132 H N 2.305 121.392 119.070 0.030 0.000 2.387 132 H HA -0.079 4.477 4.556 0.000 0.000 0.299 132 H C 1.775 177.214 175.328 0.186 0.000 1.099 132 H CA 1.506 57.602 56.048 0.081 0.000 1.315 132 H CB -0.279 29.481 29.762 -0.004 0.000 1.380 132 H HN 0.617 nan 8.280 nan 0.000 0.513 133 G N 0.668 109.267 108.800 -0.336 0.000 2.920 133 G HA2 0.088 4.048 3.960 0.000 0.000 0.208 133 G HA3 0.088 4.048 3.960 0.000 0.000 0.208 133 G C -0.054 174.741 174.900 -0.175 0.000 1.159 133 G CA 0.311 45.273 45.100 -0.230 0.000 0.784 133 G HN 0.293 nan 8.290 nan 0.000 0.535 134 V N 1.124 120.978 119.914 -0.099 0.000 2.385 134 V HA 0.150 4.270 4.120 0.000 0.000 0.269 134 V C 1.135 177.185 176.094 -0.074 0.000 1.043 134 V CA -0.266 61.934 62.300 -0.166 0.000 0.906 134 V CB 1.437 33.198 31.823 -0.104 0.000 0.995 134 V HN 0.401 nan 8.190 nan 0.000 0.467 135 Q N 3.001 122.751 119.800 -0.084 0.000 2.123 135 Q HA 0.021 4.361 4.340 0.000 0.000 0.196 135 Q C 0.215 176.195 176.000 -0.032 0.000 0.958 135 Q CA 1.042 56.822 55.803 -0.039 0.000 0.841 135 Q CB 0.563 29.282 28.738 -0.031 0.000 0.915 135 Q HN 0.814 nan 8.270 nan 0.000 0.455 136 D N -1.950 118.424 120.400 -0.044 0.000 2.653 136 D HA 0.594 5.235 4.640 0.000 0.000 0.258 136 D C -2.017 174.273 176.300 -0.016 0.000 1.252 136 D CA -0.072 53.915 54.000 -0.022 0.000 0.777 136 D CB 2.189 42.984 40.800 -0.008 0.000 1.339 136 D HN 0.184 nan 8.370 nan 0.000 0.422 137 A N 1.232 124.057 122.820 0.008 0.000 2.574 137 A HA 0.731 5.051 4.320 0.000 0.000 0.297 137 A C -1.604 176.017 177.584 0.063 0.000 1.062 137 A CA -0.642 51.420 52.037 0.042 0.000 0.686 137 A CB 1.821 20.853 19.000 0.054 0.000 1.285 137 A HN 0.451 nan 8.150 nan 0.000 0.403 138 Q N 0.308 120.156 119.800 0.081 0.000 2.377 138 Q HA 0.823 5.163 4.340 0.000 0.000 0.279 138 Q C -1.242 174.802 176.000 0.073 0.000 1.049 138 Q CA -0.781 55.070 55.803 0.081 0.000 0.825 138 Q CB 2.093 30.862 28.738 0.052 0.000 1.401 138 Q HN 0.500 nan 8.270 nan 0.000 0.404 139 S N 0.738 116.462 115.700 0.040 0.000 2.599 139 S HA 0.789 5.259 4.470 0.000 0.000 0.287 139 S C -1.106 173.281 174.600 -0.354 0.000 1.105 139 S CA -0.683 57.435 58.200 -0.136 0.000 0.899 139 S CB 2.126 65.260 63.200 -0.111 0.000 1.100 139 S HN 0.589 nan 8.310 nan 0.000 0.482 140 S N 0.391 115.754 115.700 -0.562 0.000 2.632 140 S HA 0.868 5.338 4.470 0.000 0.000 0.289 140 S C -1.701 172.385 174.600 -0.856 0.000 1.115 140 S CA -0.552 57.346 58.200 -0.502 0.000 0.889 140 S CB 0.688 63.796 63.200 -0.153 0.000 1.116 140 S HN 0.501 nan 8.310 nan 0.000 0.486 141 F N 0.402 120.351 119.950 -0.003 0.000 2.588 141 F HA 0.487 5.014 4.527 0.000 0.000 0.314 141 F C -0.256 175.562 175.800 0.029 0.000 1.069 141 F CA -1.026 56.957 58.000 -0.029 0.000 0.931 141 F CB 1.086 40.009 39.000 -0.128 0.000 1.260 141 F HN 0.150 nan 8.300 nan 0.000 0.465 142 V N 3.884 123.918 119.914 0.200 0.000 2.479 142 V HA 0.028 4.148 4.120 0.000 0.000 0.281 142 V C 0.933 177.095 176.094 0.114 0.000 1.031 142 V CA 0.262 62.651 62.300 0.148 0.000 1.038 142 V CB 0.533 32.429 31.823 0.122 0.000 0.981 142 V HN 0.758 nan 8.190 nan 0.000 0.478 143 L N 3.554 124.830 121.223 0.088 0.000 2.127 143 L HA 0.197 4.537 4.340 0.000 0.000 0.203 143 L C 1.078 177.981 176.870 0.055 0.000 1.080 143 L CA 1.021 55.898 54.840 0.062 0.000 0.768 143 L CB 0.077 42.164 42.059 0.047 0.000 0.924 143 L HN 0.595 nan 8.230 nan 0.000 0.444 144 K N 0.069 120.504 120.400 0.058 0.000 2.557 144 K HA 0.142 4.462 4.320 0.000 0.000 0.257 144 K C -1.121 175.518 176.600 0.066 0.000 0.933 144 K CA -0.517 55.804 56.287 0.056 0.000 0.820 144 K CB 1.796 34.321 32.500 0.042 0.000 1.330 144 K HN -0.156 nan 8.250 nan 0.000 0.432 145 E N 5.952 126.196 120.200 0.074 0.000 2.152 145 E HA 0.096 4.446 4.350 0.000 0.000 0.285 145 E C 0.452 177.099 176.600 0.077 0.000 1.043 145 E CA -0.425 56.027 56.400 0.087 0.000 0.839 145 E CB 0.584 30.343 29.700 0.098 0.000 1.069 145 E HN 0.523 nan 8.360 nan 0.000 0.399 146 I N 3.656 124.270 120.570 0.073 0.000 2.585 146 I HA 0.059 4.230 4.170 0.000 0.000 0.254 146 I C 0.853 177.012 176.117 0.070 0.000 1.129 146 I CA 1.058 62.393 61.300 0.059 0.000 1.455 146 I CB -0.514 37.512 38.000 0.043 0.000 1.111 146 I HN 0.509 nan 8.210 nan 0.000 0.433 147 K N 0.069 120.527 120.400 0.095 0.000 2.557 147 K HA 0.335 4.655 4.320 0.000 0.000 0.257 147 K C -1.605 175.109 176.600 0.189 0.000 0.933 147 K CA -0.512 55.839 56.287 0.107 0.000 0.820 147 K CB 1.950 34.492 32.500 0.070 0.000 1.330 147 K HN 0.014 nan 8.250 nan 0.000 0.432 148 H N 1.282 120.389 119.070 0.062 0.000 3.287 148 H HA 0.293 4.849 4.556 0.000 0.000 0.329 148 H C -1.919 173.445 175.328 0.061 0.000 1.130 148 H CA -0.117 55.976 56.048 0.075 0.000 1.593 148 H CB 1.546 31.368 29.762 0.100 0.000 1.916 148 H HN 0.577 nan 8.280 nan 0.000 0.503 149 T N 1.793 116.169 114.554 -0.298 0.000 2.916 149 T HA 0.351 4.701 4.350 0.000 0.000 0.292 149 T C 0.940 175.451 174.700 -0.314 0.000 1.064 149 T CA 0.100 62.038 62.100 -0.270 0.000 1.011 149 T CB 1.271 70.079 68.868 -0.098 0.000 1.152 149 T HN 0.666 nan 8.240 nan 0.000 0.510 150 T N -0.319 114.116 114.554 -0.198 0.000 3.040 150 T HA 0.268 4.619 4.350 0.000 0.000 0.250 150 T C 0.636 175.304 174.700 -0.053 0.000 1.058 150 T CA -0.242 61.791 62.100 -0.111 0.000 0.988 150 T CB 0.013 68.841 68.868 -0.068 0.000 0.993 150 T HN 0.364 nan 8.240 nan 0.000 0.519 151 S N 2.323 117.994 115.700 -0.048 0.000 2.481 151 S HA 0.417 4.887 4.470 0.000 0.000 0.276 151 S C 0.243 174.838 174.600 -0.008 0.000 1.247 151 S CA -0.619 57.569 58.200 -0.020 0.000 1.053 151 S CB 0.109 63.301 63.200 -0.014 0.000 0.925 151 S HN 0.400 nan 8.310 nan 0.000 0.491 152 L N 5.701 126.927 121.223 0.005 0.000 2.417 152 L HA 0.312 4.653 4.340 0.000 0.000 0.268 152 L C -1.704 175.193 176.870 0.044 0.000 1.158 152 L CA -1.869 52.985 54.840 0.024 0.000 0.819 152 L CB -0.007 42.074 42.059 0.037 0.000 1.112 152 L HN 0.358 nan 8.230 nan 0.000 0.458 153 P HA 0.083 nan 4.420 nan 0.000 0.271 153 P C -0.091 177.315 177.300 0.177 0.000 1.216 153 P CA -0.065 63.091 63.100 0.093 0.000 0.776 153 P CB 1.161 32.910 31.700 0.082 0.000 0.881 154 L N 1.556 122.836 121.223 0.096 0.000 2.966 154 L HA 0.180 4.520 4.340 0.000 0.000 0.262 154 L C 1.620 178.407 176.870 -0.138 0.000 1.165 154 L CA -0.030 54.787 54.840 -0.038 0.000 0.978 154 L CB -0.191 41.838 42.059 -0.049 0.000 1.337 154 L HN 0.228 nan 8.230 nan 0.000 0.563 155 N N 0.608 119.314 118.700 0.009 0.000 2.309 155 N HA -0.159 4.581 4.740 0.000 0.000 0.182 155 N C 1.834 177.338 175.510 -0.011 0.000 1.018 155 N CA 1.109 54.156 53.050 -0.004 0.000 0.876 155 N CB -0.144 38.365 38.487 0.036 0.000 0.972 155 N HN 0.530 nan 8.380 nan 0.000 0.434 156 H N -0.016 119.051 119.070 -0.005 0.000 2.489 156 H HA -0.021 4.535 4.556 0.000 0.000 0.293 156 H C 1.764 177.090 175.328 -0.004 0.000 1.066 156 H CA 0.676 56.722 56.048 -0.005 0.000 1.305 156 H CB -0.614 29.144 29.762 -0.006 0.000 1.386 156 H HN 0.211 nan 8.280 nan 0.000 0.551 157 L N 0.620 121.531 121.223 -0.520 0.000 2.418 157 L HA 0.107 4.448 4.340 0.000 0.000 0.218 157 L C 1.304 178.090 176.870 -0.140 0.000 1.125 157 L CA 0.015 54.665 54.840 -0.316 0.000 0.835 157 L CB -0.055 41.786 42.059 -0.363 0.000 0.953 157 L HN 0.072 nan 8.230 nan 0.000 0.454 158 L N 0.000 121.158 121.223 -0.108 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 158 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502