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 1tn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDQQAEARSY LSEEMIAEFK AAFDMFDADG GGDISVKELG TVMRMLGQTP DATA SEQUENCE TKEELDAIIE EVDEDGSGTI DFEEFLVMMV RQMKEDAKGK SEEELAELFR DATA SEQUENCE IFDRNADGYI DAEELAEIFR ASGEHVTDEE IESLMKDGDK NNDGRIDFDE DATA SEQUENCE FLKMMEG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.685 174.700 -0.025 0.000 1.109 1 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 2 D N 1.802 122.189 120.400 -0.022 0.000 2.234 2 D HA -0.070 4.577 4.640 0.010 0.000 0.205 2 D C 1.768 178.053 176.300 -0.026 0.000 0.962 2 D CA 0.851 54.840 54.000 -0.019 0.000 0.855 2 D CB 0.000 40.792 40.800 -0.014 0.000 0.951 2 D HN 0.490 nan 8.370 nan 0.000 0.500 3 Q N 0.315 120.094 119.800 -0.034 0.000 2.167 3 Q HA -0.170 4.177 4.340 0.010 0.000 0.202 3 Q C 2.194 178.158 176.000 -0.060 0.000 0.970 3 Q CA 1.128 56.902 55.803 -0.047 0.000 0.855 3 Q CB 0.093 28.800 28.738 -0.052 0.000 0.911 3 Q HN 0.352 nan 8.270 nan 0.000 0.438 4 Q N -0.503 119.261 119.800 -0.060 0.000 2.123 4 Q HA -0.064 4.282 4.340 0.010 0.000 0.199 4 Q C 2.026 177.990 176.000 -0.059 0.000 0.966 4 Q CA 1.150 56.907 55.803 -0.077 0.000 0.845 4 Q CB -0.041 28.652 28.738 -0.075 0.000 0.907 4 Q HN 0.453 nan 8.270 nan 0.000 0.439 5 A N 1.122 123.921 122.820 -0.036 0.000 1.930 5 A HA -0.235 4.092 4.320 0.010 0.000 0.217 5 A C 1.901 179.479 177.584 -0.010 0.000 1.175 5 A CA 1.493 53.519 52.037 -0.018 0.000 0.627 5 A CB -0.421 18.573 19.000 -0.009 0.000 0.815 5 A HN 0.397 nan 8.150 nan 0.000 0.443 6 E N -0.142 120.047 120.200 -0.018 0.000 2.106 6 E HA -0.099 4.257 4.350 0.010 0.000 0.192 6 E C 2.122 178.717 176.600 -0.007 0.000 0.984 6 E CA 0.915 57.310 56.400 -0.009 0.000 0.806 6 E CB -0.220 29.466 29.700 -0.023 0.000 0.750 6 E HN 0.545 nan 8.360 nan 0.000 0.458 7 A N 1.313 124.107 122.820 -0.044 0.000 1.858 7 A HA -0.163 4.163 4.320 0.010 0.000 0.216 7 A C 2.155 179.743 177.584 0.006 0.000 1.190 7 A CA 1.448 53.446 52.037 -0.065 0.000 0.617 7 A CB -0.495 18.425 19.000 -0.133 0.000 0.827 7 A HN 0.165 nan 8.150 nan 0.000 0.443 8 R N 0.250 120.746 120.500 -0.006 0.000 2.127 8 R HA -0.139 4.208 4.340 0.010 0.000 0.238 8 R C 2.498 178.842 176.300 0.072 0.000 1.134 8 R CA 1.609 57.729 56.100 0.033 0.000 0.975 8 R CB -0.371 29.938 30.300 0.015 0.000 0.865 8 R HN 0.741 nan 8.270 nan 0.000 0.447 9 S N -0.614 115.127 115.700 0.069 0.000 2.453 9 S HA -0.172 4.304 4.470 0.010 0.000 0.231 9 S C 1.718 176.389 174.600 0.118 0.000 1.005 9 S CA 0.580 58.825 58.200 0.075 0.000 0.949 9 S CB -0.292 62.942 63.200 0.056 0.000 0.774 9 S HN 0.486 nan 8.310 nan 0.000 0.510 10 Y N 1.887 122.191 120.300 0.007 0.000 2.561 10 Y HA 0.451 5.007 4.550 0.010 0.000 0.291 10 Y C 0.340 176.263 175.900 0.038 0.000 1.141 10 Y CA -0.002 58.107 58.100 0.016 0.000 1.303 10 Y CB 0.062 38.525 38.460 0.006 0.000 1.015 10 Y HN 0.226 nan 8.280 nan 0.000 0.547 11 L N -0.054 121.266 121.223 0.162 0.000 2.341 11 L HA 0.415 4.762 4.340 0.010 0.000 0.267 11 L C 0.251 177.164 176.870 0.072 0.000 1.009 11 L CA -1.144 53.773 54.840 0.128 0.000 0.819 11 L CB 1.865 44.063 42.059 0.232 0.000 1.323 11 L HN -0.090 nan 8.230 nan 0.000 0.425 12 S N -0.685 115.043 115.700 0.046 0.000 2.652 12 S HA 0.230 4.706 4.470 0.010 0.000 0.270 12 S C 0.696 175.329 174.600 0.056 0.000 1.243 12 S CA -0.607 57.611 58.200 0.031 0.000 0.999 12 S CB 1.499 64.701 63.200 0.003 0.000 0.973 12 S HN 0.724 nan 8.310 nan 0.000 0.544 13 E N 0.619 120.846 120.200 0.046 0.000 2.118 13 E HA -0.199 4.157 4.350 0.010 0.000 0.195 13 E C 1.704 178.335 176.600 0.051 0.000 0.992 13 E CA 1.697 58.131 56.400 0.056 0.000 0.804 13 E CB -0.117 29.605 29.700 0.037 0.000 0.741 13 E HN 0.762 nan 8.360 nan 0.000 0.458 14 E N 0.001 120.215 120.200 0.023 0.000 2.106 14 E HA -0.137 4.219 4.350 0.010 0.000 0.192 14 E C 1.921 178.509 176.600 -0.020 0.000 0.984 14 E CA 1.033 57.434 56.400 0.000 0.000 0.806 14 E CB -0.019 29.672 29.700 -0.016 0.000 0.750 14 E HN 0.250 nan 8.360 nan 0.000 0.458 15 M N -0.155 119.432 119.600 -0.021 0.000 2.175 15 M HA -0.086 4.401 4.480 0.010 0.000 0.264 15 M C 2.065 178.360 176.300 -0.009 0.000 1.063 15 M CA 1.229 56.468 55.300 -0.103 0.000 1.119 15 M CB -0.192 32.387 32.600 -0.035 0.000 1.377 15 M HN 0.097 nan 8.290 nan 0.000 0.415 16 I N 0.096 120.780 120.570 0.190 0.000 2.226 16 I HA -0.249 3.927 4.170 0.010 0.000 0.245 16 I C 2.709 179.033 176.117 0.344 0.000 1.100 16 I CA 1.203 62.732 61.300 0.382 0.000 1.374 16 I CB -0.581 37.600 38.000 0.302 0.000 1.057 16 I HN 0.251 nan 8.210 nan 0.000 0.413 17 A N 0.337 123.250 122.820 0.154 0.000 1.933 17 A HA -0.222 4.105 4.320 0.010 0.000 0.218 17 A C 2.234 179.849 177.584 0.051 0.000 1.175 17 A CA 1.623 53.705 52.037 0.076 0.000 0.628 17 A CB -0.540 18.476 19.000 0.026 0.000 0.814 17 A HN 0.435 nan 8.150 nan 0.000 0.444 18 E N -1.173 119.024 120.200 -0.004 0.000 2.077 18 E HA -0.162 4.194 4.350 0.010 0.000 0.193 18 E C 1.666 178.299 176.600 0.056 0.000 0.989 18 E CA 1.158 57.520 56.400 -0.064 0.000 0.800 18 E CB -0.273 29.297 29.700 -0.218 0.000 0.746 18 E HN 0.659 nan 8.360 nan 0.000 0.452 19 F N 1.376 121.476 119.950 0.250 0.000 2.234 19 F HA -0.130 4.403 4.527 0.010 0.000 0.299 19 F C 2.371 178.470 175.800 0.498 0.000 1.087 19 F CA 0.965 59.244 58.000 0.465 0.000 1.340 19 F CB -0.388 38.928 39.000 0.526 0.000 1.031 19 F HN -0.101 nan 8.300 nan 0.000 0.500 20 K N 0.900 121.535 120.400 0.392 0.000 2.057 20 K HA -0.057 4.269 4.320 0.010 0.000 0.206 20 K C 2.105 178.664 176.600 -0.067 0.000 1.050 20 K CA 1.430 57.602 56.287 -0.193 0.000 0.935 20 K CB -0.697 31.529 32.500 -0.456 0.000 0.715 20 K HN 0.092 nan 8.250 nan 0.000 0.439 21 A N 0.482 123.292 122.820 -0.017 0.000 1.902 21 A HA -0.024 4.303 4.320 0.010 0.000 0.217 21 A C 2.372 179.881 177.584 -0.124 0.000 1.181 21 A CA 2.004 54.003 52.037 -0.063 0.000 0.623 21 A CB -1.032 17.940 19.000 -0.048 0.000 0.818 21 A HN 0.416 nan 8.150 nan 0.000 0.443 22 A N -1.059 121.711 122.820 -0.083 0.000 1.873 22 A HA -0.018 4.309 4.320 0.010 0.000 0.215 22 A C 2.054 179.222 177.584 -0.693 0.000 1.186 22 A CA 1.565 53.393 52.037 -0.349 0.000 0.616 22 A CB -0.772 18.239 19.000 0.019 0.000 0.823 22 A HN 0.701 nan 8.150 nan 0.000 0.442 23 F N 1.514 121.178 119.950 -0.476 0.000 2.069 23 F HA -0.240 4.294 4.527 0.010 0.000 0.298 23 F C 1.731 177.292 175.800 -0.399 0.000 1.113 23 F CA 2.330 59.946 58.000 -0.640 0.000 1.214 23 F CB -0.272 38.446 39.000 -0.470 0.000 0.978 23 F HN 0.249 nan 8.300 nan 0.000 0.474 24 D N 0.174 120.410 120.400 -0.273 0.000 2.178 24 D HA -0.203 4.443 4.640 0.010 0.000 0.201 24 D C 2.376 178.504 176.300 -0.286 0.000 0.980 24 D CA 1.610 55.446 54.000 -0.273 0.000 0.842 24 D CB -0.379 40.345 40.800 -0.127 0.000 0.948 24 D HN 0.386 nan 8.370 nan 0.000 0.472 25 M N -0.370 119.035 119.600 -0.325 0.000 2.086 25 M HA -0.137 4.350 4.480 0.010 0.000 0.261 25 M C 1.929 178.177 176.300 -0.087 0.000 1.067 25 M CA 1.108 56.272 55.300 -0.228 0.000 1.116 25 M CB -0.400 32.020 32.600 -0.300 0.000 1.348 25 M HN -0.031 nan 8.290 nan 0.000 0.407 26 F N 0.672 120.507 119.950 -0.192 0.000 2.216 26 F HA -0.117 4.416 4.527 0.010 0.000 0.300 26 F C 1.326 176.962 175.800 -0.273 0.000 1.085 26 F CA 0.450 58.327 58.000 -0.205 0.000 1.326 26 F CB -1.291 37.578 39.000 -0.219 0.000 1.027 26 F HN 0.143 nan 8.300 nan 0.000 0.497 27 D N 0.673 120.926 120.400 -0.246 0.000 2.545 27 D HA 0.278 4.925 4.640 0.010 0.000 0.227 27 D C 1.431 177.640 176.300 -0.152 0.000 1.150 27 D CA 0.331 54.152 54.000 -0.298 0.000 1.046 27 D CB 0.286 40.753 40.800 -0.556 0.000 1.098 27 D HN 0.120 nan 8.370 nan 0.000 0.502 28 A N 3.350 126.123 122.820 -0.079 0.000 1.927 28 A HA -0.246 4.080 4.320 0.010 0.000 0.220 28 A C 1.706 179.262 177.584 -0.046 0.000 1.185 28 A CA 1.960 53.969 52.037 -0.046 0.000 0.639 28 A CB -0.315 18.671 19.000 -0.023 0.000 0.820 28 A HN 0.600 nan 8.150 nan 0.000 0.451 29 D N -2.058 118.313 120.400 -0.048 0.000 2.340 29 D HA 0.269 4.915 4.640 0.010 0.000 0.220 29 D C 1.148 177.426 176.300 -0.036 0.000 1.039 29 D CA 0.807 54.786 54.000 -0.034 0.000 0.866 29 D CB -0.882 39.904 40.800 -0.023 0.000 0.913 29 D HN 0.837 nan 8.370 nan 0.000 0.523 30 G N -0.066 108.700 108.800 -0.057 0.000 2.203 30 G HA2 -0.272 3.694 3.960 0.010 0.000 0.263 30 G HA3 -0.272 3.694 3.960 0.010 0.000 0.263 30 G C 1.071 175.958 174.900 -0.021 0.000 1.012 30 G CA 0.376 45.446 45.100 -0.049 0.000 0.749 30 G HN 0.688 nan 8.290 nan 0.000 0.512 31 G N -0.969 107.821 108.800 -0.016 0.000 2.920 31 G HA2 0.494 4.460 3.960 0.010 0.000 0.208 31 G HA3 0.494 4.460 3.960 0.010 0.000 0.208 31 G C 1.567 176.496 174.900 0.048 0.000 1.159 31 G CA 1.553 46.661 45.100 0.012 0.000 0.784 31 G HN 1.944 nan 8.290 nan 0.000 0.535 32 G N 0.111 108.956 108.800 0.074 0.000 2.195 32 G HA2 -0.146 3.821 3.960 0.010 0.000 0.224 32 G HA3 -0.146 3.821 3.960 0.010 0.000 0.224 32 G C -0.170 174.934 174.900 0.340 0.000 0.990 32 G CA 0.375 45.594 45.100 0.199 0.000 0.639 32 G HN 0.990 nan 8.290 nan 0.000 0.514 33 D N -0.564 119.956 120.400 0.199 0.000 2.602 33 D HA 0.615 5.261 4.640 0.010 0.000 0.236 33 D C -0.409 175.920 176.300 0.048 0.000 1.209 33 D CA -0.953 53.196 54.000 0.248 0.000 0.831 33 D CB 0.813 41.726 40.800 0.188 0.000 1.478 33 D HN 0.233 nan 8.370 nan 0.000 0.438 34 I N 1.342 121.952 120.570 0.067 0.000 2.315 34 I HA 0.315 4.491 4.170 0.010 0.000 0.291 34 I C 0.727 176.864 176.117 0.033 0.000 1.006 34 I CA -0.549 60.742 61.300 -0.015 0.000 1.265 34 I CB 1.406 39.402 38.000 -0.006 0.000 1.387 34 I HN 0.512 nan 8.210 nan 0.000 0.475 35 S N 4.865 120.568 115.700 0.005 0.000 2.681 35 S HA 0.317 4.793 4.470 0.010 0.000 0.270 35 S C 1.058 175.662 174.600 0.006 0.000 1.209 35 S CA -0.837 57.370 58.200 0.012 0.000 0.988 35 S CB 1.724 64.925 63.200 0.002 0.000 1.006 35 S HN 0.356 nan 8.310 nan 0.000 0.558 36 V N 1.484 121.402 119.914 0.007 0.000 2.343 36 V HA -0.151 3.975 4.120 0.010 0.000 0.247 36 V C 2.720 178.808 176.094 -0.010 0.000 1.051 36 V CA 2.329 64.629 62.300 0.001 0.000 1.036 36 V CB -1.032 30.792 31.823 0.002 0.000 0.654 36 V HN 1.018 nan 8.190 nan 0.000 0.451 37 K N 0.181 120.575 120.400 -0.010 0.000 2.057 37 K HA -0.209 4.117 4.320 0.010 0.000 0.206 37 K C 2.082 178.669 176.600 -0.023 0.000 1.050 37 K CA 1.818 58.097 56.287 -0.014 0.000 0.935 37 K CB -0.130 32.364 32.500 -0.011 0.000 0.715 37 K HN 0.550 nan 8.250 nan 0.000 0.439 38 E N 0.525 120.710 120.200 -0.025 0.000 2.106 38 E HA -0.193 4.163 4.350 0.010 0.000 0.192 38 E C 1.977 178.542 176.600 -0.058 0.000 0.984 38 E CA 0.971 57.350 56.400 -0.036 0.000 0.806 38 E CB -0.070 29.607 29.700 -0.039 0.000 0.750 38 E HN 0.205 nan 8.360 nan 0.000 0.458 39 L N 0.619 121.810 121.223 -0.053 0.000 2.046 39 L HA -0.044 4.302 4.340 0.010 0.000 0.208 39 L C 2.177 178.995 176.870 -0.086 0.000 1.077 39 L CA 2.154 56.946 54.840 -0.079 0.000 0.747 39 L CB -0.854 41.185 42.059 -0.035 0.000 0.896 39 L HN 0.091 nan 8.230 nan 0.000 0.432 40 G N -1.862 106.905 108.800 -0.054 0.000 2.422 40 G HA2 -0.255 3.712 3.960 0.010 0.000 0.218 40 G HA3 -0.255 3.712 3.960 0.010 0.000 0.218 40 G C 1.429 176.298 174.900 -0.051 0.000 1.146 40 G CA 1.207 46.279 45.100 -0.046 0.000 0.769 40 G HN 0.440 nan 8.290 nan 0.000 0.547 41 T N 1.050 115.574 114.554 -0.050 0.000 2.746 41 T HA -0.156 4.201 4.350 0.010 0.000 0.267 41 T C 2.700 177.363 174.700 -0.061 0.000 1.039 41 T CA 1.937 64.011 62.100 -0.042 0.000 1.142 41 T CB -0.453 68.398 68.868 -0.029 0.000 0.866 41 T HN 0.334 nan 8.240 nan 0.000 0.444 42 V N -0.022 119.822 119.914 -0.116 0.000 2.427 42 V HA -0.082 4.045 4.120 0.010 0.000 0.248 42 V C 2.304 178.312 176.094 -0.143 0.000 1.051 42 V CA 1.423 63.615 62.300 -0.179 0.000 1.048 42 V CB -1.015 30.523 31.823 -0.475 0.000 0.666 42 V HN 0.382 nan 8.190 nan 0.000 0.456 43 M N -0.054 119.471 119.600 -0.125 0.000 2.132 43 M HA -0.089 4.397 4.480 0.010 0.000 0.263 43 M C 2.615 178.887 176.300 -0.048 0.000 1.065 43 M CA 1.990 57.242 55.300 -0.081 0.000 1.122 43 M CB -0.452 32.107 32.600 -0.067 0.000 1.365 43 M HN 0.269 nan 8.290 nan 0.000 0.411 44 R N 0.105 120.581 120.500 -0.041 0.000 2.081 44 R HA -0.054 4.292 4.340 0.010 0.000 0.235 44 R C 2.075 178.366 176.300 -0.016 0.000 1.131 44 R CA 1.364 57.450 56.100 -0.024 0.000 0.960 44 R CB -0.315 29.974 30.300 -0.020 0.000 0.856 44 R HN 0.393 nan 8.270 nan 0.000 0.436 45 M N 0.403 119.992 119.600 -0.018 0.000 2.358 45 M HA -0.117 4.370 4.480 0.010 0.000 0.264 45 M C 1.392 177.694 176.300 0.003 0.000 1.064 45 M CA 1.244 56.543 55.300 -0.003 0.000 1.093 45 M CB 0.087 32.691 32.600 0.006 0.000 1.401 45 M HN 0.121 nan 8.290 nan 0.000 0.440 46 L N -0.739 120.479 121.223 -0.008 0.000 2.629 46 L HA 0.224 4.570 4.340 0.010 0.000 0.230 46 L C 1.336 178.207 176.870 0.002 0.000 1.151 46 L CA 0.077 54.918 54.840 0.002 0.000 0.924 46 L CB -0.308 41.747 42.059 -0.006 0.000 1.137 46 L HN 0.568 nan 8.230 nan 0.000 0.457 47 G N -0.872 107.927 108.800 -0.001 0.000 2.176 47 G HA2 -0.231 3.735 3.960 0.010 0.000 0.253 47 G HA3 -0.231 3.735 3.960 0.010 0.000 0.253 47 G C 0.345 175.242 174.900 -0.004 0.000 0.979 47 G CA -0.189 44.911 45.100 -0.000 0.000 0.641 47 G HN 0.385 nan 8.290 nan 0.000 0.530 48 Q N 0.404 120.198 119.800 -0.009 0.000 2.317 48 Q HA 0.535 4.882 4.340 0.010 0.000 0.229 48 Q C 0.399 176.392 176.000 -0.012 0.000 0.984 48 Q CA 0.697 56.494 55.803 -0.011 0.000 0.911 48 Q CB 1.035 29.764 28.738 -0.016 0.000 1.217 48 Q HN 0.697 nan 8.270 nan 0.000 0.501 49 T N -2.309 112.238 114.554 -0.011 0.000 3.658 49 T HA 0.318 4.674 4.350 0.010 0.000 0.245 49 T C -2.192 172.501 174.700 -0.011 0.000 1.292 49 T CA -1.236 60.857 62.100 -0.010 0.000 1.598 49 T CB 0.101 68.965 68.868 -0.007 0.000 0.861 49 T HN 0.356 nan 8.240 nan 0.000 0.663 50 P HA 0.275 nan 4.420 nan 0.000 0.272 50 P C 0.360 177.654 177.300 -0.011 0.000 1.230 50 P CA -0.065 63.027 63.100 -0.013 0.000 0.788 50 P CB 0.917 32.608 31.700 -0.016 0.000 0.949 51 T N -2.135 112.414 114.554 -0.009 0.000 2.847 51 T HA 0.189 4.545 4.350 0.010 0.000 0.279 51 T C 1.225 175.920 174.700 -0.007 0.000 0.984 51 T CA -0.690 61.405 62.100 -0.007 0.000 0.988 51 T CB 1.255 70.120 68.868 -0.006 0.000 1.040 51 T HN 0.453 nan 8.240 nan 0.000 0.528 52 K N -0.041 120.355 120.400 -0.006 0.000 2.097 52 K HA -0.168 4.158 4.320 0.010 0.000 0.206 52 K C 2.180 178.778 176.600 -0.004 0.000 1.049 52 K CA 1.295 57.579 56.287 -0.005 0.000 0.933 52 K CB -0.107 32.390 32.500 -0.004 0.000 0.717 52 K HN 0.738 nan 8.250 nan 0.000 0.442 53 E N 1.211 121.409 120.200 -0.004 0.000 2.072 53 E HA -0.218 4.139 4.350 0.010 0.000 0.191 53 E C 1.551 178.149 176.600 -0.004 0.000 0.985 53 E CA 1.465 57.863 56.400 -0.003 0.000 0.801 53 E CB 0.070 29.768 29.700 -0.003 0.000 0.750 53 E HN 0.415 nan 8.360 nan 0.000 0.452 54 E N 0.330 120.527 120.200 -0.005 0.000 2.110 54 E HA -0.146 4.210 4.350 0.010 0.000 0.193 54 E C 2.381 178.977 176.600 -0.007 0.000 0.988 54 E CA 0.939 57.335 56.400 -0.007 0.000 0.804 54 E CB -0.051 29.644 29.700 -0.008 0.000 0.745 54 E HN 0.261 nan 8.360 nan 0.000 0.458 55 L N 0.719 121.937 121.223 -0.007 0.000 2.056 55 L HA -0.200 4.146 4.340 0.010 0.000 0.207 55 L C 2.316 179.186 176.870 -0.000 0.000 1.078 55 L CA 1.214 56.050 54.840 -0.007 0.000 0.749 55 L CB -0.283 41.770 42.059 -0.009 0.000 0.901 55 L HN 0.121 nan 8.230 nan 0.000 0.433 56 D N -0.005 120.395 120.400 0.000 0.000 2.117 56 D HA -0.190 4.456 4.640 0.010 0.000 0.197 56 D C 2.157 178.459 176.300 0.003 0.000 0.987 56 D CA 1.404 55.406 54.000 0.003 0.000 0.829 56 D CB 0.120 40.921 40.800 0.002 0.000 0.961 56 D HN 0.256 nan 8.370 nan 0.000 0.460 57 A N 0.136 122.956 122.820 -0.001 0.000 1.908 57 A HA -0.152 4.174 4.320 0.010 0.000 0.218 57 A C 2.454 180.036 177.584 -0.003 0.000 1.181 57 A CA 1.387 53.423 52.037 -0.003 0.000 0.627 57 A CB -0.855 18.142 19.000 -0.005 0.000 0.818 57 A HN 0.381 nan 8.150 nan 0.000 0.445 58 I N -0.377 120.192 120.570 -0.002 0.000 2.179 58 I HA -0.273 3.904 4.170 0.010 0.000 0.242 58 I C 2.322 178.445 176.117 0.009 0.000 1.088 58 I CA 1.407 62.707 61.300 -0.001 0.000 1.357 58 I CB -0.306 37.694 38.000 -0.001 0.000 1.051 58 I HN 0.321 nan 8.210 nan 0.000 0.409 59 I N 0.388 120.969 120.570 0.018 0.000 2.202 59 I HA -0.255 3.922 4.170 0.010 0.000 0.242 59 I C 2.419 178.548 176.117 0.021 0.000 1.091 59 I CA 1.412 62.731 61.300 0.031 0.000 1.368 59 I CB -0.461 37.560 38.000 0.035 0.000 1.058 59 I HN 0.243 nan 8.210 nan 0.000 0.410 60 E N 0.646 120.853 120.200 0.011 0.000 2.160 60 E HA -0.231 4.125 4.350 0.010 0.000 0.195 60 E C 1.991 178.591 176.600 -0.001 0.000 0.991 60 E CA 0.843 57.246 56.400 0.006 0.000 0.810 60 E CB -0.111 29.591 29.700 0.003 0.000 0.742 60 E HN 0.462 nan 8.360 nan 0.000 0.466 61 E N 0.192 120.388 120.200 -0.006 0.000 2.130 61 E HA -0.173 4.183 4.350 0.010 0.000 0.196 61 E C 2.112 178.699 176.600 -0.021 0.000 0.998 61 E CA 1.868 58.258 56.400 -0.016 0.000 0.806 61 E CB 0.108 29.795 29.700 -0.022 0.000 0.738 61 E HN 0.310 nan 8.360 nan 0.000 0.459 62 V N -1.868 118.038 119.914 -0.014 0.000 3.477 62 V HA 0.167 4.293 4.120 0.010 0.000 0.297 62 V C 0.430 176.522 176.094 -0.003 0.000 1.433 62 V CA -0.179 62.109 62.300 -0.019 0.000 1.052 62 V CB 0.411 32.219 31.823 -0.024 0.000 0.895 62 V HN -0.159 nan 8.190 nan 0.000 0.438 63 D N 2.867 123.272 120.400 0.008 0.000 2.545 63 D HA 0.074 4.721 4.640 0.010 0.000 0.227 63 D C 1.536 177.840 176.300 0.007 0.000 1.150 63 D CA 0.509 54.519 54.000 0.016 0.000 1.046 63 D CB 0.790 41.603 40.800 0.021 0.000 1.098 63 D HN 0.757 nan 8.370 nan 0.000 0.502 64 E N 1.315 121.516 120.200 0.001 0.000 2.204 64 E HA -0.202 4.154 4.350 0.010 0.000 0.194 64 E C 0.957 177.558 176.600 0.002 0.000 0.989 64 E CA 1.256 57.654 56.400 -0.004 0.000 0.824 64 E CB -0.176 29.517 29.700 -0.012 0.000 0.756 64 E HN 0.390 nan 8.360 nan 0.000 0.477 65 D N -0.254 120.151 120.400 0.008 0.000 2.328 65 D HA 0.126 4.772 4.640 0.010 0.000 0.221 65 D C 1.273 177.581 176.300 0.013 0.000 1.072 65 D CA 0.388 54.395 54.000 0.011 0.000 0.850 65 D CB -0.151 40.658 40.800 0.015 0.000 0.922 65 D HN 0.340 nan 8.370 nan 0.000 0.516 66 G N 0.905 109.713 108.800 0.013 0.000 2.203 66 G HA2 -0.374 3.593 3.960 0.010 0.000 0.263 66 G HA3 -0.374 3.593 3.960 0.010 0.000 0.263 66 G C 1.065 175.976 174.900 0.017 0.000 1.012 66 G CA 0.984 46.092 45.100 0.013 0.000 0.749 66 G HN 0.682 nan 8.290 nan 0.000 0.512 67 S N -0.781 114.934 115.700 0.024 0.000 2.515 67 S HA 0.339 4.815 4.470 0.010 0.000 0.231 67 S C 2.341 176.959 174.600 0.029 0.000 0.987 67 S CA 1.377 59.593 58.200 0.028 0.000 0.936 67 S CB -0.115 63.107 63.200 0.037 0.000 0.766 67 S HN 2.359 nan 8.310 nan 0.000 0.528 68 G N 0.837 109.654 108.800 0.028 0.000 2.155 68 G HA2 -0.243 3.723 3.960 0.010 0.000 0.257 68 G HA3 -0.243 3.723 3.960 0.010 0.000 0.257 68 G C 0.230 175.151 174.900 0.035 0.000 0.983 68 G CA 0.772 45.888 45.100 0.026 0.000 0.676 68 G HN 1.450 nan 8.290 nan 0.000 0.528 69 T N -2.175 112.409 114.554 0.049 0.000 2.865 69 T HA 0.738 5.094 4.350 0.010 0.000 0.294 69 T C -0.348 174.411 174.700 0.099 0.000 1.119 69 T CA -0.922 61.219 62.100 0.068 0.000 1.007 69 T CB 2.341 71.250 68.868 0.070 0.000 1.225 69 T HN 0.605 nan 8.240 nan 0.000 0.515 70 I N 2.678 123.336 120.570 0.145 0.000 2.328 70 I HA 0.351 4.528 4.170 0.010 0.000 0.287 70 I C -0.108 176.200 176.117 0.318 0.000 1.012 70 I CA -0.824 60.603 61.300 0.211 0.000 1.195 70 I CB 0.965 39.130 38.000 0.275 0.000 1.350 70 I HN 0.805 nan 8.210 nan 0.000 0.464 71 D N 4.676 125.212 120.400 0.226 0.000 2.451 71 D HA 0.038 4.684 4.640 0.010 0.000 0.259 71 D C 0.895 177.205 176.300 0.016 0.000 1.201 71 D CA -0.406 53.723 54.000 0.215 0.000 1.028 71 D CB 0.636 41.505 40.800 0.114 0.000 1.095 71 D HN 0.368 nan 8.370 nan 0.000 0.539 72 F N 0.244 119.872 119.950 -0.537 0.000 2.171 72 F HA -0.107 4.426 4.527 0.010 0.000 0.300 72 F C 1.984 177.628 175.800 -0.260 0.000 1.090 72 F CA 1.446 58.927 58.000 -0.864 0.000 1.293 72 F CB -0.182 38.278 39.000 -0.901 0.000 1.013 72 F HN 0.256 nan 8.300 nan 0.000 0.486 73 E N 0.468 120.478 120.200 -0.316 0.000 2.072 73 E HA -0.196 4.160 4.350 0.010 0.000 0.191 73 E C 2.100 178.560 176.600 -0.232 0.000 0.985 73 E CA 1.511 57.729 56.400 -0.304 0.000 0.801 73 E CB -0.554 29.065 29.700 -0.135 0.000 0.750 73 E HN 0.597 nan 8.360 nan 0.000 0.452 74 E N 0.122 120.255 120.200 -0.112 0.000 2.106 74 E HA -0.146 4.210 4.350 0.010 0.000 0.192 74 E C 1.866 178.444 176.600 -0.038 0.000 0.984 74 E CA 0.584 56.953 56.400 -0.052 0.000 0.806 74 E CB -0.260 29.453 29.700 0.023 0.000 0.750 74 E HN 0.136 nan 8.360 nan 0.000 0.458 75 F N 1.540 121.379 119.950 -0.184 0.000 2.134 75 F HA -0.170 4.364 4.527 0.011 0.000 0.299 75 F C 1.854 177.458 175.800 -0.327 0.000 1.097 75 F CA 1.262 59.179 58.000 -0.139 0.000 1.264 75 F CB -0.111 38.900 39.000 0.019 0.000 1.001 75 F HN -0.082 nan 8.300 nan 0.000 0.479 76 L N -0.830 120.117 121.223 -0.461 0.000 2.046 76 L HA -0.233 4.113 4.340 0.010 0.000 0.208 76 L C 2.393 178.999 176.870 -0.441 0.000 1.077 76 L CA 1.020 55.517 54.840 -0.570 0.000 0.747 76 L CB -0.900 40.848 42.059 -0.519 0.000 0.896 76 L HN 0.016 nan 8.230 nan 0.000 0.432 77 V N -0.247 119.480 119.914 -0.311 0.000 2.295 77 V HA -0.370 3.756 4.120 0.010 0.000 0.246 77 V C 2.434 178.367 176.094 -0.268 0.000 1.049 77 V CA 2.181 64.337 62.300 -0.241 0.000 1.024 77 V CB -0.374 31.353 31.823 -0.161 0.000 0.648 77 V HN 0.472 nan 8.190 nan 0.000 0.447 78 M N -1.229 118.200 119.600 -0.284 0.000 2.117 78 M HA -0.195 4.291 4.480 0.010 0.000 0.262 78 M C 2.206 178.278 176.300 -0.380 0.000 1.065 78 M CA 1.867 57.001 55.300 -0.276 0.000 1.114 78 M CB -0.094 32.377 32.600 -0.214 0.000 1.361 78 M HN 0.213 nan 8.290 nan 0.000 0.408 79 M N -0.461 118.769 119.600 -0.617 0.000 2.099 79 M HA -0.133 4.353 4.480 0.010 0.000 0.262 79 M C 2.162 178.217 176.300 -0.408 0.000 1.067 79 M CA 1.302 56.192 55.300 -0.683 0.000 1.124 79 M CB -1.289 30.457 32.600 -1.424 0.000 1.353 79 M HN 0.208 nan 8.290 nan 0.000 0.410 80 V N 0.176 119.853 119.914 -0.396 0.000 2.407 80 V HA -0.246 3.880 4.120 0.010 0.000 0.248 80 V C 2.505 178.379 176.094 -0.367 0.000 1.055 80 V CA 1.544 63.623 62.300 -0.368 0.000 1.049 80 V CB -0.657 30.937 31.823 -0.382 0.000 0.662 80 V HN 0.442 nan 8.190 nan 0.000 0.455 81 R N -0.329 120.002 120.500 -0.282 0.000 2.081 81 R HA -0.225 4.121 4.340 0.010 0.000 0.235 81 R C 2.396 178.599 176.300 -0.162 0.000 1.131 81 R CA 1.740 57.714 56.100 -0.211 0.000 0.960 81 R CB -0.332 29.871 30.300 -0.163 0.000 0.856 81 R HN 0.427 nan 8.270 nan 0.000 0.436 82 Q N 0.743 120.451 119.800 -0.152 0.000 2.079 82 Q HA -0.053 4.293 4.340 0.010 0.000 0.200 82 Q C 1.969 177.942 176.000 -0.045 0.000 0.974 82 Q CA 1.609 57.358 55.803 -0.088 0.000 0.840 82 Q CB -0.020 28.669 28.738 -0.082 0.000 0.898 82 Q HN 0.264 nan 8.270 nan 0.000 0.430 83 M N -0.334 119.240 119.600 -0.043 0.000 2.159 83 M HA -0.177 4.309 4.480 0.010 0.000 0.263 83 M C 1.969 178.294 176.300 0.042 0.000 1.063 83 M CA 1.592 56.928 55.300 0.060 0.000 1.110 83 M CB -0.157 32.556 32.600 0.189 0.000 1.374 83 M HN 0.071 nan 8.290 nan 0.000 0.411 84 K N -0.205 120.145 120.400 -0.085 0.000 2.057 84 K HA -0.196 4.130 4.320 0.010 0.000 0.207 84 K C 1.983 178.576 176.600 -0.013 0.000 1.049 84 K CA 1.312 57.563 56.287 -0.060 0.000 0.931 84 K CB -0.172 32.227 32.500 -0.168 0.000 0.714 84 K HN 0.121 nan 8.250 nan 0.000 0.440 85 E N 1.750 121.933 120.200 -0.030 0.000 2.077 85 E HA -0.187 4.169 4.350 0.010 0.000 0.193 85 E C 1.391 178.000 176.600 0.015 0.000 0.989 85 E CA 1.645 58.039 56.400 -0.010 0.000 0.800 85 E CB -0.172 29.515 29.700 -0.022 0.000 0.746 85 E HN 0.167 nan 8.360 nan 0.000 0.452 86 D N 0.006 120.421 120.400 0.026 0.000 2.117 86 D HA -0.119 4.527 4.640 0.010 0.000 0.197 86 D C 1.766 178.099 176.300 0.055 0.000 0.987 86 D CA 1.562 55.588 54.000 0.043 0.000 0.829 86 D CB -0.466 40.367 40.800 0.055 0.000 0.961 86 D HN 0.323 nan 8.370 nan 0.000 0.460 87 A N 1.117 123.978 122.820 0.069 0.000 1.902 87 A HA -0.209 4.117 4.320 0.010 0.000 0.217 87 A C 2.100 179.720 177.584 0.061 0.000 1.181 87 A CA 1.784 53.867 52.037 0.077 0.000 0.623 87 A CB -0.488 18.579 19.000 0.111 0.000 0.818 87 A HN 0.183 nan 8.150 nan 0.000 0.443 88 K N -0.593 119.837 120.400 0.050 0.000 2.057 88 K HA -0.100 4.227 4.320 0.010 0.000 0.207 88 K C 2.007 178.634 176.600 0.045 0.000 1.049 88 K CA 1.443 57.756 56.287 0.042 0.000 0.931 88 K CB -0.526 31.991 32.500 0.028 0.000 0.714 88 K HN 0.371 nan 8.250 nan 0.000 0.440 89 G N 1.249 110.075 108.800 0.043 0.000 2.402 89 G HA2 -0.213 3.754 3.960 0.010 0.000 0.216 89 G HA3 -0.213 3.754 3.960 0.010 0.000 0.216 89 G C 1.303 176.235 174.900 0.054 0.000 1.162 89 G CA 0.550 45.677 45.100 0.045 0.000 0.777 89 G HN 0.254 nan 8.290 nan 0.000 0.539 90 K N 0.653 121.086 120.400 0.055 0.000 2.057 90 K HA -0.090 4.236 4.320 0.010 0.000 0.207 90 K C 2.896 179.537 176.600 0.068 0.000 1.049 90 K CA 1.400 57.722 56.287 0.059 0.000 0.931 90 K CB -0.292 32.242 32.500 0.057 0.000 0.714 90 K HN 0.374 nan 8.250 nan 0.000 0.440 91 S N 1.469 117.208 115.700 0.066 0.000 2.368 91 S HA -0.180 4.296 4.470 0.010 0.000 0.225 91 S C 1.783 176.438 174.600 0.092 0.000 1.030 91 S CA 1.389 59.632 58.200 0.071 0.000 0.999 91 S CB -0.118 63.116 63.200 0.055 0.000 0.844 91 S HN 0.279 nan 8.310 nan 0.000 0.459 92 E N 0.576 120.830 120.200 0.089 0.000 2.153 92 E HA -0.144 4.212 4.350 0.010 0.000 0.194 92 E C 2.204 178.887 176.600 0.137 0.000 0.988 92 E CA 1.460 57.930 56.400 0.116 0.000 0.811 92 E CB -0.147 29.611 29.700 0.095 0.000 0.746 92 E HN 0.710 nan 8.360 nan 0.000 0.466 93 E N 0.774 121.037 120.200 0.106 0.000 2.072 93 E HA -0.171 4.185 4.350 0.010 0.000 0.191 93 E C 1.925 178.599 176.600 0.123 0.000 0.985 93 E CA 0.924 57.383 56.400 0.099 0.000 0.801 93 E CB 0.054 29.797 29.700 0.072 0.000 0.750 93 E HN 0.265 nan 8.360 nan 0.000 0.452 94 E N 0.281 120.556 120.200 0.125 0.000 2.106 94 E HA -0.174 4.183 4.350 0.010 0.000 0.192 94 E C 1.881 178.615 176.600 0.224 0.000 0.984 94 E CA 0.523 57.009 56.400 0.143 0.000 0.806 94 E CB 0.087 29.858 29.700 0.118 0.000 0.750 94 E HN 0.084 nan 8.360 nan 0.000 0.458 95 L N 0.635 122.014 121.223 0.259 0.000 2.027 95 L HA -0.105 4.242 4.340 0.010 0.000 0.206 95 L C 2.333 179.543 176.870 0.568 0.000 1.074 95 L CA 1.807 56.899 54.840 0.420 0.000 0.745 95 L CB -1.315 40.931 42.059 0.312 0.000 0.898 95 L HN 0.075 nan 8.230 nan 0.000 0.433 96 A N -0.858 122.213 122.820 0.417 0.000 1.930 96 A HA -0.218 4.108 4.320 0.010 0.000 0.217 96 A C 2.295 180.021 177.584 0.237 0.000 1.175 96 A CA 1.664 53.897 52.037 0.327 0.000 0.627 96 A CB -0.419 18.667 19.000 0.144 0.000 0.815 96 A HN 0.402 nan 8.150 nan 0.000 0.443 97 E N 0.129 120.440 120.200 0.185 0.000 2.072 97 E HA -0.076 4.280 4.350 0.010 0.000 0.191 97 E C 1.841 178.501 176.600 0.101 0.000 0.985 97 E CA 0.938 57.403 56.400 0.108 0.000 0.801 97 E CB -0.388 29.359 29.700 0.079 0.000 0.750 97 E HN 0.549 nan 8.360 nan 0.000 0.452 98 L N -0.382 120.957 121.223 0.193 0.000 2.046 98 L HA -0.138 4.208 4.340 0.010 0.000 0.208 98 L C 2.267 179.198 176.870 0.102 0.000 1.077 98 L CA 1.375 56.328 54.840 0.189 0.000 0.747 98 L CB -0.398 41.954 42.059 0.488 0.000 0.896 98 L HN 0.245 nan 8.230 nan 0.000 0.432 99 F N 0.653 120.554 119.950 -0.081 0.000 2.134 99 F HA -0.249 4.284 4.527 0.011 0.000 0.299 99 F C 2.808 178.531 175.800 -0.129 0.000 1.097 99 F CA 1.643 59.453 58.000 -0.316 0.000 1.264 99 F CB -0.220 38.683 39.000 -0.161 0.000 1.001 99 F HN -0.087 nan 8.300 nan 0.000 0.479 100 R N 0.506 121.040 120.500 0.056 0.000 2.091 100 R HA -0.194 4.152 4.340 0.010 0.000 0.238 100 R C 2.241 178.452 176.300 -0.148 0.000 1.136 100 R CA 2.329 58.408 56.100 -0.034 0.000 0.959 100 R CB -0.574 29.730 30.300 0.007 0.000 0.856 100 R HN 0.428 nan 8.270 nan 0.000 0.437 101 I N -0.180 120.287 120.570 -0.173 0.000 2.252 101 I HA -0.226 3.951 4.170 0.010 0.000 0.245 101 I C 1.730 177.646 176.117 -0.335 0.000 1.102 101 I CA 0.965 62.110 61.300 -0.258 0.000 1.385 101 I CB -0.176 37.634 38.000 -0.317 0.000 1.064 101 I HN 0.125 nan 8.210 nan 0.000 0.414 102 F N 0.710 120.464 119.950 -0.327 0.000 2.163 102 F HA -0.156 4.377 4.527 0.010 0.000 0.297 102 F C 1.479 177.015 175.800 -0.440 0.000 1.094 102 F CA 1.003 58.769 58.000 -0.391 0.000 1.290 102 F CB -0.487 38.240 39.000 -0.455 0.000 1.017 102 F HN -0.011 nan 8.300 nan 0.000 0.483 103 D N 0.563 120.716 120.400 -0.411 0.000 2.600 103 D HA 0.001 4.647 4.640 0.010 0.000 0.226 103 D C 1.483 177.618 176.300 -0.276 0.000 1.119 103 D CA 0.115 53.844 54.000 -0.453 0.000 1.051 103 D CB 0.066 40.453 40.800 -0.689 0.000 1.106 103 D HN -0.153 nan 8.370 nan 0.000 0.491 104 R N 1.697 122.072 120.500 -0.207 0.000 2.105 104 R HA -0.128 4.219 4.340 0.010 0.000 0.239 104 R C 1.330 177.545 176.300 -0.141 0.000 1.135 104 R CA 1.028 57.035 56.100 -0.156 0.000 0.967 104 R CB -0.805 29.421 30.300 -0.123 0.000 0.861 104 R HN 0.517 nan 8.270 nan 0.000 0.442 105 N N 0.028 118.631 118.700 -0.162 0.000 2.322 105 N HA 0.076 4.822 4.740 0.010 0.000 0.194 105 N C 0.176 175.599 175.510 -0.145 0.000 1.126 105 N CA 0.676 53.643 53.050 -0.139 0.000 0.845 105 N CB 0.259 38.667 38.487 -0.131 0.000 0.976 105 N HN 0.106 nan 8.380 nan 0.000 0.475 106 A N 0.990 123.712 122.820 -0.164 0.000 2.783 106 A HA -0.231 4.095 4.320 0.010 0.000 0.292 106 A C 0.833 178.345 177.584 -0.121 0.000 1.495 106 A CA 1.281 53.242 52.037 -0.127 0.000 0.787 106 A CB -2.215 16.736 19.000 -0.081 0.000 1.017 106 A HN 0.703 nan 8.150 nan 0.000 0.516 107 D N -1.836 118.435 120.400 -0.214 0.000 2.339 107 D HA 0.376 5.022 4.640 0.010 0.000 0.217 107 D C 1.387 177.609 176.300 -0.129 0.000 1.050 107 D CA 0.907 54.788 54.000 -0.199 0.000 0.856 107 D CB -0.456 40.173 40.800 -0.285 0.000 0.922 107 D HN 1.748 nan 8.370 nan 0.000 0.518 108 G N -0.455 108.309 108.800 -0.060 0.000 2.179 108 G HA2 -0.196 3.770 3.960 0.010 0.000 0.220 108 G HA3 -0.196 3.770 3.960 0.010 0.000 0.220 108 G C -0.057 175.093 174.900 0.417 0.000 0.990 108 G CA 0.216 45.433 45.100 0.195 0.000 0.646 108 G HN 0.606 nan 8.290 nan 0.000 0.517 109 Y N -1.434 118.987 120.300 0.202 0.000 2.638 109 Y HA 0.789 5.344 4.550 0.009 0.000 0.335 109 Y C -0.584 175.300 175.900 -0.028 0.000 1.155 109 Y CA -2.366 55.855 58.100 0.201 0.000 1.046 109 Y CB 0.906 39.452 38.460 0.142 0.000 1.303 109 Y HN 0.126 nan 8.280 nan 0.000 0.460 110 I N 3.107 123.770 120.570 0.155 0.000 2.377 110 I HA 0.335 4.512 4.170 0.010 0.000 0.293 110 I C -0.983 175.226 176.117 0.152 0.000 0.987 110 I CA -0.557 60.719 61.300 -0.039 0.000 1.185 110 I CB 1.398 39.281 38.000 -0.196 0.000 1.341 110 I HN 0.770 nan 8.210 nan 0.000 0.455 111 D N 4.770 125.241 120.400 0.119 0.000 2.494 111 D HA 0.485 5.131 4.640 0.010 0.000 0.259 111 D C 0.865 177.190 176.300 0.043 0.000 1.109 111 D CA -0.712 53.370 54.000 0.137 0.000 1.040 111 D CB 1.078 42.003 40.800 0.208 0.000 1.175 111 D HN 0.438 nan 8.370 nan 0.000 0.584 112 A N -0.334 122.512 122.820 0.044 0.000 1.908 112 A HA -0.258 4.068 4.320 0.010 0.000 0.218 112 A C 1.951 179.554 177.584 0.031 0.000 1.181 112 A CA 2.113 54.171 52.037 0.034 0.000 0.627 112 A CB -1.132 17.890 19.000 0.037 0.000 0.818 112 A HN 0.800 nan 8.150 nan 0.000 0.445 113 E N -0.220 119.998 120.200 0.030 0.000 2.118 113 E HA -0.245 4.112 4.350 0.010 0.000 0.195 113 E C 1.888 178.491 176.600 0.005 0.000 0.992 113 E CA 1.511 57.925 56.400 0.022 0.000 0.804 113 E CB -0.142 29.571 29.700 0.021 0.000 0.741 113 E HN 0.766 nan 8.360 nan 0.000 0.458 114 E N 0.318 120.511 120.200 -0.012 0.000 2.072 114 E HA -0.144 4.213 4.350 0.010 0.000 0.190 114 E C 2.299 178.885 176.600 -0.024 0.000 0.982 114 E CA 0.812 57.194 56.400 -0.029 0.000 0.803 114 E CB -0.022 29.643 29.700 -0.058 0.000 0.755 114 E HN 0.311 nan 8.360 nan 0.000 0.453 115 L N 0.656 121.833 121.223 -0.077 0.000 2.012 115 L HA -0.250 4.096 4.340 0.010 0.000 0.210 115 L C 2.601 179.366 176.870 -0.177 0.000 1.073 115 L CA 1.248 55.960 54.840 -0.212 0.000 0.748 115 L CB -0.516 41.486 42.059 -0.096 0.000 0.891 115 L HN 0.182 nan 8.230 nan 0.000 0.431 116 A N -0.320 122.530 122.820 0.050 0.000 1.902 116 A HA -0.258 4.068 4.320 0.010 0.000 0.217 116 A C 2.166 179.802 177.584 0.087 0.000 1.181 116 A CA 1.924 54.054 52.037 0.156 0.000 0.623 116 A CB -0.470 18.596 19.000 0.110 0.000 0.818 116 A HN 0.405 nan 8.150 nan 0.000 0.443 117 E N 0.002 120.211 120.200 0.015 0.000 2.106 117 E HA -0.127 4.229 4.350 0.010 0.000 0.192 117 E C 1.526 178.102 176.600 -0.040 0.000 0.984 117 E CA 1.230 57.629 56.400 -0.002 0.000 0.806 117 E CB -0.384 29.305 29.700 -0.018 0.000 0.750 117 E HN 0.487 nan 8.360 nan 0.000 0.458 118 I N 0.049 120.547 120.570 -0.120 0.000 2.315 118 I HA -0.169 4.007 4.170 0.010 0.000 0.248 118 I C 1.639 177.675 176.117 -0.136 0.000 1.117 118 I CA 0.813 61.981 61.300 -0.221 0.000 1.404 118 I CB -0.360 37.361 38.000 -0.466 0.000 1.071 118 I HN 0.096 nan 8.210 nan 0.000 0.419 119 F N 0.147 120.166 119.950 0.115 0.000 2.186 119 F HA -0.090 4.443 4.527 0.010 0.000 0.299 119 F C 2.636 178.462 175.800 0.043 0.000 1.090 119 F CA 1.140 59.189 58.000 0.083 0.000 1.307 119 F CB -0.931 38.119 39.000 0.085 0.000 1.019 119 F HN -0.027 nan 8.300 nan 0.000 0.489 120 R N 0.674 121.297 120.500 0.204 0.000 2.066 120 R HA -0.115 4.231 4.340 0.010 0.000 0.232 120 R C 2.315 178.666 176.300 0.084 0.000 1.131 120 R CA 1.316 57.496 56.100 0.132 0.000 0.955 120 R CB -0.539 29.822 30.300 0.101 0.000 0.851 120 R HN 0.252 nan 8.270 nan 0.000 0.432 121 A N 0.584 123.431 122.820 0.045 0.000 1.972 121 A HA -0.163 4.163 4.320 0.010 0.000 0.219 121 A C 2.074 179.668 177.584 0.017 0.000 1.169 121 A CA 1.924 53.968 52.037 0.011 0.000 0.635 121 A CB -0.558 18.424 19.000 -0.030 0.000 0.810 121 A HN 0.590 nan 8.150 nan 0.000 0.446 122 S N -1.584 114.138 115.700 0.037 0.000 2.561 122 S HA 0.330 4.806 4.470 0.010 0.000 0.225 122 S C 1.367 176.007 174.600 0.066 0.000 0.977 122 S CA 1.181 59.410 58.200 0.047 0.000 0.926 122 S CB -0.458 62.786 63.200 0.073 0.000 0.769 122 S HN 2.000 nan 8.310 nan 0.000 0.533 123 G N 0.126 108.971 108.800 0.076 0.000 2.132 123 G HA2 -0.215 3.751 3.960 0.010 0.000 0.234 123 G HA3 -0.215 3.751 3.960 0.010 0.000 0.234 123 G C -0.304 174.651 174.900 0.091 0.000 0.989 123 G CA 0.165 45.309 45.100 0.073 0.000 0.676 123 G HN 0.730 nan 8.290 nan 0.000 0.522 124 E N 0.622 120.893 120.200 0.119 0.000 2.158 124 E HA 0.493 4.850 4.350 0.010 0.000 0.271 124 E C 0.005 176.679 176.600 0.123 0.000 0.911 124 E CA -1.014 55.452 56.400 0.111 0.000 0.767 124 E CB 0.338 30.096 29.700 0.095 0.000 1.120 124 E HN 0.337 nan 8.360 nan 0.000 0.405 125 H N 4.723 123.813 119.070 0.034 0.000 2.742 125 H HA 0.355 4.912 4.556 0.003 0.000 0.302 125 H C -1.081 174.246 175.328 -0.001 0.000 1.069 125 H CA -0.260 55.805 56.048 0.029 0.000 1.446 125 H CB 0.508 30.280 29.762 0.016 0.000 1.462 125 H HN 0.227 nan 8.280 nan 0.000 0.499 126 V N 5.640 125.236 119.914 -0.528 0.000 2.540 126 V HA 0.117 4.243 4.120 0.010 0.000 0.302 126 V C 0.616 176.416 176.094 -0.491 0.000 1.035 126 V CA -0.825 61.213 62.300 -0.437 0.000 0.873 126 V CB 1.863 33.516 31.823 -0.282 0.000 0.992 126 V HN 0.956 nan 8.190 nan 0.000 0.428 127 T N -0.240 114.108 114.554 -0.344 0.000 2.828 127 T HA 0.161 4.518 4.350 0.010 0.000 0.290 127 T C 0.693 175.341 174.700 -0.085 0.000 1.019 127 T CA -0.401 61.595 62.100 -0.173 0.000 1.031 127 T CB 0.872 69.703 68.868 -0.062 0.000 1.001 127 T HN 0.576 nan 8.240 nan 0.000 0.531 128 D N 0.183 120.565 120.400 -0.030 0.000 2.178 128 D HA -0.067 4.580 4.640 0.010 0.000 0.202 128 D C 2.057 178.353 176.300 -0.007 0.000 0.974 128 D CA 0.830 54.827 54.000 -0.005 0.000 0.841 128 D CB -0.073 40.734 40.800 0.012 0.000 0.953 128 D HN 0.593 nan 8.370 nan 0.000 0.478 129 E N 0.889 121.081 120.200 -0.013 0.000 2.085 129 E HA -0.167 4.190 4.350 0.010 0.000 0.194 129 E C 1.980 178.566 176.600 -0.023 0.000 0.994 129 E CA 0.749 57.141 56.400 -0.013 0.000 0.801 129 E CB -0.126 29.567 29.700 -0.011 0.000 0.743 129 E HN 0.511 nan 8.360 nan 0.000 0.453 130 E N 0.107 120.280 120.200 -0.045 0.000 2.072 130 E HA -0.130 4.226 4.350 0.010 0.000 0.191 130 E C 2.107 178.683 176.600 -0.039 0.000 0.985 130 E CA 0.529 56.890 56.400 -0.066 0.000 0.801 130 E CB 0.016 29.641 29.700 -0.126 0.000 0.750 130 E HN 0.152 nan 8.360 nan 0.000 0.452 131 I N 1.414 121.978 120.570 -0.010 0.000 2.179 131 I HA -0.228 3.949 4.170 0.010 0.000 0.242 131 I C 2.311 178.446 176.117 0.030 0.000 1.088 131 I CA 1.376 62.704 61.300 0.046 0.000 1.357 131 I CB -1.072 36.970 38.000 0.069 0.000 1.051 131 I HN 0.186 nan 8.210 nan 0.000 0.409 132 E N 0.475 120.683 120.200 0.014 0.000 2.049 132 E HA -0.264 4.093 4.350 0.010 0.000 0.198 132 E C 2.373 178.977 176.600 0.005 0.000 1.007 132 E CA 2.028 58.434 56.400 0.010 0.000 0.809 132 E CB -0.017 29.685 29.700 0.004 0.000 0.749 132 E HN 0.310 nan 8.360 nan 0.000 0.450 133 S N 0.172 115.871 115.700 -0.003 0.000 2.370 133 S HA -0.153 4.323 4.470 0.010 0.000 0.226 133 S C 2.052 176.650 174.600 -0.003 0.000 1.033 133 S CA 0.985 59.181 58.200 -0.007 0.000 1.011 133 S CB -0.219 62.970 63.200 -0.017 0.000 0.852 133 S HN 0.203 nan 8.310 nan 0.000 0.457 134 L N 0.713 121.938 121.223 0.004 0.000 2.017 134 L HA -0.111 4.236 4.340 0.010 0.000 0.208 134 L C 2.833 179.714 176.870 0.018 0.000 1.073 134 L CA 1.128 55.978 54.840 0.016 0.000 0.745 134 L CB -0.480 41.609 42.059 0.049 0.000 0.894 134 L HN 0.361 nan 8.230 nan 0.000 0.432 135 M N -0.110 119.503 119.600 0.021 0.000 2.117 135 M HA -0.229 4.257 4.480 0.010 0.000 0.262 135 M C 2.293 178.599 176.300 0.011 0.000 1.065 135 M CA 1.658 56.969 55.300 0.019 0.000 1.114 135 M CB -1.028 31.583 32.600 0.020 0.000 1.361 135 M HN 0.223 nan 8.290 nan 0.000 0.408 136 K N 0.476 120.879 120.400 0.005 0.000 2.020 136 K HA -0.263 4.064 4.320 0.010 0.000 0.212 136 K C 1.646 178.244 176.600 -0.002 0.000 1.050 136 K CA 2.410 58.697 56.287 0.000 0.000 0.929 136 K CB -0.240 32.258 32.500 -0.003 0.000 0.714 136 K HN 0.255 nan 8.250 nan 0.000 0.443 137 D N -1.137 119.261 120.400 -0.004 0.000 2.123 137 D HA -0.062 4.584 4.640 0.010 0.000 0.200 137 D C 1.868 178.163 176.300 -0.009 0.000 0.976 137 D CA 1.561 55.555 54.000 -0.009 0.000 0.831 137 D CB -0.202 40.590 40.800 -0.014 0.000 0.974 137 D HN 0.404 nan 8.370 nan 0.000 0.469 138 G N -0.755 108.045 108.800 0.001 0.000 2.408 138 G HA2 -0.125 3.841 3.960 0.010 0.000 0.215 138 G HA3 -0.125 3.841 3.960 0.010 0.000 0.215 138 G C 0.441 175.354 174.900 0.022 0.000 1.156 138 G CA 0.276 45.382 45.100 0.010 0.000 0.793 138 G HN 0.261 nan 8.290 nan 0.000 0.535 139 D N 0.285 120.697 120.400 0.020 0.000 2.402 139 D HA 0.204 4.850 4.640 0.010 0.000 0.235 139 D C 1.408 177.711 176.300 0.004 0.000 1.226 139 D CA -0.287 53.723 54.000 0.017 0.000 0.918 139 D CB 0.623 41.430 40.800 0.012 0.000 1.043 139 D HN -0.082 nan 8.370 nan 0.000 0.506 140 K N 2.437 122.839 120.400 0.003 0.000 2.228 140 K HA -0.039 4.287 4.320 0.010 0.000 0.202 140 K C 1.113 177.709 176.600 -0.007 0.000 1.051 140 K CA 0.446 56.731 56.287 -0.004 0.000 0.960 140 K CB -0.065 32.431 32.500 -0.007 0.000 0.743 140 K HN 0.517 nan 8.250 nan 0.000 0.458 141 N N 0.684 119.380 118.700 -0.008 0.000 2.236 141 N HA -0.050 4.696 4.740 0.010 0.000 0.196 141 N C -0.477 175.023 175.510 -0.016 0.000 1.114 141 N CA -0.022 53.021 53.050 -0.012 0.000 0.859 141 N CB -0.249 38.231 38.487 -0.013 0.000 0.982 141 N HN -0.047 nan 8.380 nan 0.000 0.493 142 N N 1.431 120.122 118.700 -0.015 0.000 2.740 142 N HA -0.149 4.598 4.740 0.010 0.000 0.248 142 N C -0.815 174.679 175.510 -0.026 0.000 1.062 142 N CA 1.242 54.283 53.050 -0.016 0.000 0.704 142 N CB -1.254 37.226 38.487 -0.012 0.000 0.968 142 N HN 0.692 nan 8.380 nan 0.000 0.547 143 D N -1.298 119.078 120.400 -0.040 0.000 2.368 143 D HA 0.262 4.909 4.640 0.010 0.000 0.218 143 D C 1.312 177.567 176.300 -0.075 0.000 1.112 143 D CA 0.527 54.490 54.000 -0.061 0.000 0.834 143 D CB -0.246 40.504 40.800 -0.084 0.000 0.953 143 D HN 0.432 nan 8.370 nan 0.000 0.505 144 G N 0.552 109.323 108.800 -0.048 0.000 2.153 144 G HA2 -0.315 3.652 3.960 0.010 0.000 0.252 144 G HA3 -0.315 3.652 3.960 0.010 0.000 0.252 144 G C 0.071 174.947 174.900 -0.040 0.000 0.994 144 G CA 0.068 45.148 45.100 -0.033 0.000 0.698 144 G HN 0.517 nan 8.290 nan 0.000 0.521 145 R N -1.080 119.378 120.500 -0.069 0.000 2.725 145 R HA 0.689 5.036 4.340 0.010 0.000 0.277 145 R C -0.604 175.725 176.300 0.048 0.000 0.987 145 R CA -0.975 55.092 56.100 -0.054 0.000 0.901 145 R CB 1.750 31.774 30.300 -0.461 0.000 1.207 145 R HN 0.153 nan 8.270 nan 0.000 0.463 146 I N 3.034 123.708 120.570 0.173 0.000 2.390 146 I HA 0.170 4.346 4.170 0.010 0.000 0.283 146 I C -0.242 176.094 176.117 0.366 0.000 1.016 146 I CA -0.781 60.647 61.300 0.213 0.000 1.151 146 I CB 1.179 39.303 38.000 0.208 0.000 1.293 146 I HN 0.654 nan 8.210 nan 0.000 0.458 147 D N 4.811 125.391 120.400 0.300 0.000 2.447 147 D HA 0.017 4.664 4.640 0.010 0.000 0.265 147 D C 0.971 177.447 176.300 0.294 0.000 1.250 147 D CA -0.351 53.867 54.000 0.362 0.000 1.046 147 D CB 0.611 41.544 40.800 0.222 0.000 1.095 147 D HN 0.331 nan 8.370 nan 0.000 0.555 148 F N 0.275 120.141 119.950 -0.140 0.000 2.095 148 F HA -0.166 4.367 4.527 0.010 0.000 0.298 148 F C 1.736 177.478 175.800 -0.096 0.000 1.104 148 F CA 1.732 59.441 58.000 -0.484 0.000 1.232 148 F CB -0.250 38.340 39.000 -0.683 0.000 0.987 148 F HN 0.240 nan 8.300 nan 0.000 0.475 149 D N 0.036 120.372 120.400 -0.107 0.000 2.144 149 D HA -0.175 4.471 4.640 0.010 0.000 0.199 149 D C 2.095 178.323 176.300 -0.119 0.000 0.984 149 D CA 1.527 55.438 54.000 -0.149 0.000 0.834 149 D CB -0.361 40.416 40.800 -0.039 0.000 0.955 149 D HN 0.499 nan 8.370 nan 0.000 0.465 150 E N -0.058 120.130 120.200 -0.019 0.000 2.072 150 E HA -0.147 4.209 4.350 0.010 0.000 0.191 150 E C 1.916 178.522 176.600 0.010 0.000 0.985 150 E CA 0.372 56.776 56.400 0.008 0.000 0.801 150 E CB -0.188 29.550 29.700 0.064 0.000 0.750 150 E HN 0.201 nan 8.360 nan 0.000 0.452 151 F N 1.672 121.569 119.950 -0.089 0.000 2.095 151 F HA -0.203 4.329 4.527 0.009 0.000 0.298 151 F C 1.875 177.572 175.800 -0.171 0.000 1.104 151 F CA 1.339 59.303 58.000 -0.061 0.000 1.232 151 F CB -0.188 38.871 39.000 0.098 0.000 0.987 151 F HN -0.080 nan 8.300 nan 0.000 0.475 152 L N 0.069 121.068 121.223 -0.373 0.000 1.989 152 L HA -0.279 4.068 4.340 0.010 0.000 0.211 152 L C 2.508 179.199 176.870 -0.298 0.000 1.071 152 L CA 1.923 56.511 54.840 -0.419 0.000 0.749 152 L CB -0.832 40.973 42.059 -0.423 0.000 0.890 152 L HN 0.094 nan 8.230 nan 0.000 0.431 153 K N 0.046 120.319 120.400 -0.211 0.000 2.063 153 K HA -0.226 4.100 4.320 0.010 0.000 0.208 153 K C 2.133 178.641 176.600 -0.152 0.000 1.048 153 K CA 2.025 58.225 56.287 -0.146 0.000 0.928 153 K CB -0.251 32.191 32.500 -0.097 0.000 0.713 153 K HN 0.375 nan 8.250 nan 0.000 0.442 154 M N -0.665 118.829 119.600 -0.176 0.000 2.296 154 M HA -0.051 4.435 4.480 0.010 0.000 0.265 154 M C 1.373 177.542 176.300 -0.218 0.000 1.064 154 M CA 1.429 56.632 55.300 -0.162 0.000 1.109 154 M CB 0.069 32.598 32.600 -0.119 0.000 1.396 154 M HN -0.022 nan 8.290 nan 0.000 0.430 155 M N 1.054 120.446 119.600 -0.346 0.000 2.558 155 M HA 0.198 4.684 4.480 0.010 0.000 0.255 155 M C -0.007 176.185 176.300 -0.180 0.000 1.113 155 M CA 0.493 55.599 55.300 -0.323 0.000 1.097 155 M CB -0.866 31.423 32.600 -0.519 0.000 1.426 155 M HN 0.346 nan 8.290 nan 0.000 0.488 156 E N 1.087 121.196 120.200 -0.151 0.000 2.417 156 E HA 0.351 4.707 4.350 0.010 0.000 0.261 156 E C 0.623 177.182 176.600 -0.068 0.000 1.000 156 E CA 0.283 56.626 56.400 -0.095 0.000 0.919 156 E CB 0.311 29.962 29.700 -0.082 0.000 0.955 156 E HN 0.433 nan 8.360 nan 0.000 0.455 157 G N 0.000 108.772 108.800 -0.047 0.000 5.446 157 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 157 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 157 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925