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 3dcj_1_B DATA FIRST_RESID 4 DATA SEQUENCE PLRVPPSAPA RLVVLASGTG SLLRSLLDAA VGDYPARVVA VGVDRECRAA DATA SEQUENCE EIAAEASVPV FTVRLADHPS RDAWDVAITA ATAAHEPDLV VSAGFMRILG DATA SEQUENCE PQFLSRFYGR TLNTHPALLP AFPGTHGVAD ALAYGVKVTG ATVHLVDAGT DATA SEQUENCE DTGPILAQQP VPVLDGDDEE TLHERIKVTE RRLLVAAVAA LATHGVTVVG DATA SEQUENCE RTATM 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.323 177.300 0.038 0.000 1.155 4 P CA 0.000 63.119 63.100 0.032 0.000 0.800 4 P CB 0.000 31.713 31.700 0.021 0.000 0.726 5 L N 2.458 123.716 121.223 0.057 0.000 2.678 5 L HA 0.080 4.405 4.340 -0.025 0.000 0.285 5 L C -0.061 176.823 176.870 0.024 0.000 1.233 5 L CA 1.432 56.306 54.840 0.055 0.000 0.920 5 L CB 0.079 42.187 42.059 0.081 0.000 1.176 5 L HN 0.288 nan 8.230 nan 0.000 0.495 6 R N 4.280 124.788 120.500 0.013 0.000 2.483 6 R HA 0.589 4.914 4.340 -0.025 0.000 0.303 6 R C -1.487 174.808 176.300 -0.008 0.000 0.987 6 R CA -0.879 55.222 56.100 0.003 0.000 0.881 6 R CB 1.837 32.140 30.300 0.006 0.000 1.177 6 R HN 0.413 nan 8.270 nan 0.000 0.451 7 V N 4.789 124.694 119.914 -0.016 0.000 2.417 7 V HA 0.392 4.497 4.120 -0.025 0.000 0.291 7 V C -1.777 174.310 176.094 -0.012 0.000 1.024 7 V CA -1.986 60.301 62.300 -0.022 0.000 0.861 7 V CB 1.699 33.497 31.823 -0.041 0.000 0.985 7 V HN 0.657 nan 8.190 nan 0.000 0.436 8 P HA 0.317 nan 4.420 nan 0.000 0.274 8 P C -2.766 174.526 177.300 -0.014 0.000 1.246 8 P CA -1.699 61.395 63.100 -0.009 0.000 0.795 8 P CB -0.011 31.682 31.700 -0.012 0.000 1.006 9 P HA 0.008 nan 4.420 nan 0.000 0.268 9 P C 0.460 177.736 177.300 -0.040 0.000 1.208 9 P CA 0.411 63.488 63.100 -0.038 0.000 0.777 9 P CB 0.131 31.800 31.700 -0.052 0.000 0.875 10 S N -0.733 114.936 115.700 -0.051 0.000 2.817 10 S HA 0.375 4.830 4.470 -0.025 0.000 0.262 10 S C 0.611 175.181 174.600 -0.050 0.000 1.051 10 S CA -0.276 57.900 58.200 -0.040 0.000 1.185 10 S CB -0.280 62.904 63.200 -0.027 0.000 1.152 10 S HN 0.565 nan 8.310 nan 0.000 0.653 11 A N 4.071 126.845 122.820 -0.077 0.000 2.567 11 A HA 0.476 4.781 4.320 -0.025 0.000 0.240 11 A C -1.888 175.662 177.584 -0.057 0.000 1.053 11 A CA -0.490 51.496 52.037 -0.085 0.000 0.755 11 A CB -0.583 18.341 19.000 -0.126 0.000 0.978 11 A HN 0.420 nan 8.150 nan 0.000 0.507 12 P HA 0.459 nan 4.420 nan 0.000 0.287 12 P C -0.480 176.809 177.300 -0.018 0.000 1.294 12 P CA 0.008 63.089 63.100 -0.032 0.000 0.776 12 P CB 1.227 32.919 31.700 -0.014 0.000 0.889 13 A N 4.913 127.722 122.820 -0.019 0.000 2.304 13 A HA 0.453 4.758 4.320 -0.025 0.000 0.301 13 A C 0.278 177.872 177.584 0.017 0.000 1.132 13 A CA -0.816 51.217 52.037 -0.006 0.000 0.819 13 A CB 0.508 19.498 19.000 -0.017 0.000 1.094 13 A HN 0.487 nan 8.150 nan 0.000 0.492 14 R N 1.259 121.770 120.500 0.019 0.000 2.216 14 R HA 0.398 4.723 4.340 -0.025 0.000 0.332 14 R C -1.332 174.982 176.300 0.023 0.000 1.056 14 R CA -0.501 55.616 56.100 0.028 0.000 0.901 14 R CB 0.426 30.746 30.300 0.034 0.000 1.039 14 R HN 0.409 nan 8.270 nan 0.000 0.456 15 L N 3.596 124.833 121.223 0.023 0.000 2.317 15 L HA 0.420 4.744 4.340 -0.025 0.000 0.281 15 L C -0.274 176.592 176.870 -0.007 0.000 1.024 15 L CA -0.691 54.155 54.840 0.010 0.000 0.810 15 L CB 1.980 44.055 42.059 0.027 0.000 1.240 15 L HN 0.323 nan 8.230 nan 0.000 0.427 16 V N 4.033 123.931 119.914 -0.026 0.000 2.495 16 V HA 0.584 4.689 4.120 -0.025 0.000 0.298 16 V C -0.367 175.693 176.094 -0.057 0.000 1.031 16 V CA -0.767 61.518 62.300 -0.025 0.000 0.871 16 V CB 2.302 34.137 31.823 0.020 0.000 0.988 16 V HN 0.427 nan 8.190 nan 0.000 0.432 17 V N 6.213 126.082 119.914 -0.075 0.000 2.459 17 V HA 0.503 4.608 4.120 -0.025 0.000 0.295 17 V C -0.231 175.764 176.094 -0.164 0.000 1.029 17 V CA -0.562 61.679 62.300 -0.098 0.000 0.874 17 V CB 1.690 33.471 31.823 -0.070 0.000 0.985 17 V HN 0.615 nan 8.190 nan 0.000 0.438 18 L N 4.391 125.482 121.223 -0.219 0.000 2.295 18 L HA 0.919 5.244 4.340 -0.025 0.000 0.285 18 L C 0.159 176.988 176.870 -0.068 0.000 1.035 18 L CA -0.269 54.368 54.840 -0.338 0.000 0.806 18 L CB 1.580 43.132 42.059 -0.845 0.000 1.214 18 L HN 0.779 nan 8.230 nan 0.000 0.426 19 A N 1.764 124.652 122.820 0.113 0.000 2.587 19 A HA 0.731 5.036 4.320 -0.025 0.000 0.293 19 A C -0.131 177.584 177.584 0.218 0.000 1.087 19 A CA -0.371 51.777 52.037 0.184 0.000 0.692 19 A CB 2.000 21.026 19.000 0.043 0.000 1.291 19 A HN 0.581 nan 8.150 nan 0.000 0.407 20 S N -0.583 115.177 115.700 0.100 0.000 2.679 20 S HA 0.396 4.851 4.470 -0.025 0.000 0.258 20 S C 0.869 175.455 174.600 -0.022 0.000 1.068 20 S CA 0.477 58.676 58.200 -0.002 0.000 1.115 20 S CB 0.765 63.879 63.200 -0.142 0.000 1.078 20 S HN 1.333 nan 8.310 nan 0.000 0.603 21 G N 1.753 110.546 108.800 -0.011 0.000 3.377 21 G HA2 0.293 4.238 3.960 -0.025 0.000 0.182 21 G HA3 0.293 4.238 3.960 -0.025 0.000 0.182 21 G C 1.059 175.947 174.900 -0.022 0.000 1.166 21 G CA 0.542 45.628 45.100 -0.023 0.000 0.771 21 G HN 0.226 nan 8.290 nan 0.000 0.701 22 T N -2.130 112.406 114.554 -0.029 0.000 2.867 22 T HA 0.254 4.589 4.350 -0.025 0.000 0.268 22 T C 1.988 176.672 174.700 -0.026 0.000 1.057 22 T CA 1.560 63.641 62.100 -0.033 0.000 1.136 22 T CB -0.451 68.388 68.868 -0.048 0.000 0.874 22 T HN 2.232 nan 8.240 nan 0.000 0.466 23 G N 0.613 109.401 108.800 -0.020 0.000 2.148 23 G HA2 -0.332 3.613 3.960 -0.025 0.000 0.254 23 G HA3 -0.332 3.613 3.960 -0.025 0.000 0.254 23 G C 1.061 175.948 174.900 -0.023 0.000 0.981 23 G CA 1.142 46.230 45.100 -0.020 0.000 0.670 23 G HN 1.036 nan 8.290 nan 0.000 0.528 24 S N -0.588 115.098 115.700 -0.023 0.000 2.357 24 S HA 0.130 4.585 4.470 -0.025 0.000 0.221 24 S C 2.426 177.015 174.600 -0.018 0.000 1.031 24 S CA 1.385 59.571 58.200 -0.024 0.000 0.982 24 S CB -0.211 62.972 63.200 -0.029 0.000 0.853 24 S HN 0.524 nan 8.310 nan 0.000 0.458 25 L N 0.640 121.857 121.223 -0.009 0.000 2.017 25 L HA -0.065 4.260 4.340 -0.025 0.000 0.208 25 L C 2.687 179.547 176.870 -0.016 0.000 1.073 25 L CA 1.400 56.237 54.840 -0.004 0.000 0.745 25 L CB -0.714 41.351 42.059 0.010 0.000 0.894 25 L HN 0.391 nan 8.230 nan 0.000 0.432 26 L N 0.301 121.512 121.223 -0.019 0.000 2.013 26 L HA -0.256 4.069 4.340 -0.025 0.000 0.212 26 L C 2.734 179.581 176.870 -0.039 0.000 1.073 26 L CA 1.833 56.655 54.840 -0.030 0.000 0.753 26 L CB -0.692 41.349 42.059 -0.031 0.000 0.890 26 L HN 0.144 nan 8.230 nan 0.000 0.432 27 R N -1.051 119.427 120.500 -0.036 0.000 2.120 27 R HA -0.131 4.194 4.340 -0.025 0.000 0.234 27 R C 2.195 178.464 176.300 -0.052 0.000 1.123 27 R CA 1.484 57.559 56.100 -0.041 0.000 0.975 27 R CB -0.221 30.058 30.300 -0.034 0.000 0.866 27 R HN 0.486 nan 8.270 nan 0.000 0.446 28 S N 0.959 116.630 115.700 -0.048 0.000 2.382 28 S HA -0.102 4.353 4.470 -0.025 0.000 0.228 28 S C 1.844 176.384 174.600 -0.100 0.000 1.027 28 S CA 1.020 59.184 58.200 -0.059 0.000 0.991 28 S CB -0.113 63.065 63.200 -0.037 0.000 0.823 28 S HN 0.290 nan 8.310 nan 0.000 0.469 29 L N 0.867 122.034 121.223 -0.093 0.000 2.027 29 L HA -0.090 4.235 4.340 -0.025 0.000 0.206 29 L C 2.233 179.005 176.870 -0.163 0.000 1.074 29 L CA 1.043 55.802 54.840 -0.135 0.000 0.745 29 L CB -0.464 41.554 42.059 -0.068 0.000 0.898 29 L HN 0.299 nan 8.230 nan 0.000 0.433 30 L N -0.494 120.666 121.223 -0.106 0.000 2.012 30 L HA -0.278 4.047 4.340 -0.025 0.000 0.210 30 L C 2.246 179.048 176.870 -0.113 0.000 1.073 30 L CA 1.355 56.140 54.840 -0.092 0.000 0.748 30 L CB -0.678 41.344 42.059 -0.062 0.000 0.891 30 L HN 0.292 nan 8.230 nan 0.000 0.431 31 D N 0.000 120.335 120.400 -0.109 0.000 2.144 31 D HA -0.151 4.474 4.640 -0.025 0.000 0.199 31 D C 2.150 178.358 176.300 -0.152 0.000 0.984 31 D CA 1.498 55.437 54.000 -0.103 0.000 0.834 31 D CB -0.067 40.686 40.800 -0.079 0.000 0.955 31 D HN 0.342 nan 8.370 nan 0.000 0.465 32 A N 0.378 123.049 122.820 -0.248 0.000 2.016 32 A HA 0.252 4.557 4.320 -0.025 0.000 0.217 32 A C 1.608 178.855 177.584 -0.562 0.000 1.162 32 A CA 0.933 52.732 52.037 -0.396 0.000 0.662 32 A CB -0.087 18.601 19.000 -0.520 0.000 0.812 32 A HN 0.161 nan 8.150 nan 0.000 0.450 33 A N 0.756 123.290 122.820 -0.475 0.000 3.078 33 A HA 0.528 4.833 4.320 -0.025 0.000 0.279 33 A C 0.126 177.672 177.584 -0.064 0.000 1.594 33 A CA 0.175 51.991 52.037 -0.368 0.000 1.301 33 A CB -1.169 17.712 19.000 -0.199 0.000 1.162 33 A HN 1.115 nan 8.150 nan 0.000 0.585 34 V N -2.378 117.527 119.914 -0.014 0.000 3.159 34 V HA 0.971 5.076 4.120 -0.025 0.000 0.308 34 V C 0.752 176.891 176.094 0.076 0.000 1.190 34 V CA -0.132 62.184 62.300 0.028 0.000 1.037 34 V CB 0.815 32.634 31.823 -0.007 0.000 1.060 34 V HN 2.077 nan 8.190 nan 0.000 0.437 35 G N 1.398 110.232 108.800 0.056 0.000 2.561 35 G HA2 -0.295 3.650 3.960 -0.025 0.000 0.289 35 G HA3 -0.295 3.650 3.960 -0.025 0.000 0.289 35 G C 0.342 175.282 174.900 0.067 0.000 1.169 35 G CA 1.012 46.143 45.100 0.052 0.000 0.980 35 G HN 1.008 nan 8.290 nan 0.000 0.550 36 D N -0.234 120.207 120.400 0.068 0.000 2.317 36 D HA 0.112 4.737 4.640 -0.025 0.000 0.211 36 D C 1.090 177.430 176.300 0.066 0.000 0.966 36 D CA 0.420 54.450 54.000 0.050 0.000 0.876 36 D CB -0.180 40.641 40.800 0.036 0.000 0.927 36 D HN 0.351 nan 8.370 nan 0.000 0.519 37 Y N 2.301 122.596 120.300 -0.008 0.000 2.895 37 Y HA -0.029 4.506 4.550 -0.026 0.000 0.334 37 Y C -1.457 174.435 175.900 -0.015 0.000 1.261 37 Y CA -1.265 56.830 58.100 -0.009 0.000 1.560 37 Y CB 0.804 39.259 38.460 -0.007 0.000 1.253 37 Y HN -0.015 nan 8.280 nan 0.000 0.582 38 P HA 0.207 nan 4.420 nan 0.000 0.255 38 P C -1.050 176.159 177.300 -0.151 0.000 1.427 38 P CA 0.638 63.593 63.100 -0.242 0.000 0.863 38 P CB -0.111 31.413 31.700 -0.293 0.000 1.444 39 A N -0.138 122.684 122.820 0.003 0.000 2.609 39 A HA 0.800 5.105 4.320 -0.025 0.000 0.291 39 A C -0.928 176.779 177.584 0.204 0.000 1.096 39 A CA -0.692 51.412 52.037 0.112 0.000 0.684 39 A CB 1.774 20.857 19.000 0.137 0.000 1.282 39 A HN -0.141 nan 8.150 nan 0.000 0.412 40 R N 0.190 120.759 120.500 0.114 0.000 2.686 40 R HA 0.537 4.862 4.340 -0.025 0.000 0.283 40 R C -1.269 175.062 176.300 0.050 0.000 0.978 40 R CA -0.746 55.401 56.100 0.078 0.000 0.897 40 R CB 1.732 32.062 30.300 0.050 0.000 1.192 40 R HN 0.491 nan 8.270 nan 0.000 0.457 41 V N 3.593 123.522 119.914 0.024 0.000 2.427 41 V HA 0.028 4.133 4.120 -0.025 0.000 0.268 41 V C 1.591 177.683 176.094 -0.003 0.000 1.046 41 V CA -0.035 62.267 62.300 0.002 0.000 0.970 41 V CB 1.039 32.850 31.823 -0.020 0.000 1.001 41 V HN 0.707 nan 8.190 nan 0.000 0.476 42 V N 2.308 122.218 119.914 -0.006 0.000 3.307 42 V HA 0.711 4.816 4.120 -0.025 0.000 0.253 42 V C 0.667 176.715 176.094 -0.076 0.000 1.149 42 V CA 0.862 63.158 62.300 -0.006 0.000 1.112 42 V CB 0.120 31.964 31.823 0.035 0.000 0.777 42 V HN 0.914 nan 8.190 nan 0.000 0.464 43 A N -0.611 122.135 122.820 -0.123 0.000 2.612 43 A HA 0.781 5.086 4.320 -0.025 0.000 0.293 43 A C -1.289 176.238 177.584 -0.094 0.000 1.075 43 A CA -0.348 51.569 52.037 -0.201 0.000 0.680 43 A CB 1.957 20.514 19.000 -0.739 0.000 1.279 43 A HN 0.415 nan 8.150 nan 0.000 0.411 44 V N 0.874 120.715 119.914 -0.122 0.000 2.448 44 V HA 0.715 4.820 4.120 -0.025 0.000 0.295 44 V C 0.707 176.456 176.094 -0.575 0.000 1.025 44 V CA 0.036 62.205 62.300 -0.220 0.000 0.859 44 V CB 1.728 33.459 31.823 -0.153 0.000 0.988 44 V HN 1.358 nan 8.190 nan 0.000 0.431 45 G N 3.078 111.362 108.800 -0.860 0.000 2.379 45 G HA2 0.699 4.644 3.960 -0.025 0.000 0.327 45 G HA3 0.699 4.644 3.960 -0.025 0.000 0.327 45 G C -0.727 173.861 174.900 -0.520 0.000 1.145 45 G CA -0.453 43.791 45.100 -1.426 0.000 0.905 45 G HN 1.016 nan 8.290 nan 0.000 0.466 46 V N -0.127 119.603 119.914 -0.306 0.000 3.040 46 V HA 0.708 4.813 4.120 -0.025 0.000 0.312 46 V C -0.262 175.932 176.094 0.166 0.000 1.115 46 V CA -0.834 61.479 62.300 0.021 0.000 0.998 46 V CB 2.496 34.313 31.823 -0.009 0.000 1.042 46 V HN 0.649 nan 8.190 nan 0.000 0.433 47 D N 0.905 121.461 120.400 0.260 0.000 2.440 47 D HA 0.223 4.848 4.640 -0.025 0.000 0.216 47 D C 0.406 176.781 176.300 0.124 0.000 1.150 47 D CA -0.099 54.071 54.000 0.283 0.000 0.832 47 D CB 0.325 41.309 40.800 0.306 0.000 0.992 47 D HN 0.927 nan 8.370 nan 0.000 0.502 48 R N -1.485 119.060 120.500 0.075 0.000 2.741 48 R HA 0.282 4.607 4.340 -0.025 0.000 0.276 48 R C -1.372 174.943 176.300 0.024 0.000 1.028 48 R CA -0.791 55.329 56.100 0.033 0.000 0.865 48 R CB 0.516 30.810 30.300 -0.009 0.000 1.268 48 R HN -0.290 nan 8.270 nan 0.000 0.475 49 E N 1.102 121.311 120.200 0.015 0.000 2.360 49 E HA 0.338 4.673 4.350 -0.025 0.000 0.269 49 E C 0.014 176.612 176.600 -0.003 0.000 1.022 49 E CA 0.053 56.458 56.400 0.007 0.000 0.887 49 E CB 1.090 30.794 29.700 0.007 0.000 0.990 49 E HN 0.739 nan 8.360 nan 0.000 0.426 50 C N 0.527 119.824 119.300 -0.005 0.000 3.275 50 C HA 0.427 4.872 4.460 -0.025 0.000 0.340 50 C C 1.357 176.339 174.990 -0.013 0.000 1.366 50 C CA -1.019 57.992 59.018 -0.011 0.000 1.227 50 C CB 1.391 29.123 27.740 -0.013 0.000 1.512 50 C HN 0.833 nan 8.230 nan 0.000 0.461 51 R N 1.476 121.967 120.500 -0.016 0.000 2.105 51 R HA -0.006 4.319 4.340 -0.025 0.000 0.239 51 R C 2.145 178.434 176.300 -0.019 0.000 1.135 51 R CA 2.727 58.817 56.100 -0.018 0.000 0.967 51 R CB -0.791 29.496 30.300 -0.021 0.000 0.861 51 R HN 1.062 nan 8.270 nan 0.000 0.442 52 A N 0.309 123.118 122.820 -0.019 0.000 1.917 52 A HA -0.173 4.132 4.320 -0.025 0.000 0.219 52 A C 2.406 179.973 177.584 -0.028 0.000 1.182 52 A CA 2.037 54.061 52.037 -0.022 0.000 0.633 52 A CB -1.184 17.807 19.000 -0.015 0.000 0.819 52 A HN 0.535 nan 8.150 nan 0.000 0.448 53 A N -0.431 122.374 122.820 -0.026 0.000 1.933 53 A HA -0.158 4.147 4.320 -0.025 0.000 0.218 53 A C 1.907 179.479 177.584 -0.020 0.000 1.175 53 A CA 1.655 53.675 52.037 -0.029 0.000 0.628 53 A CB -0.492 18.495 19.000 -0.021 0.000 0.814 53 A HN 0.664 nan 8.150 nan 0.000 0.444 54 E N -0.407 119.784 120.200 -0.015 0.000 2.106 54 E HA -0.095 4.240 4.350 -0.025 0.000 0.192 54 E C 1.817 178.409 176.600 -0.014 0.000 0.984 54 E CA 1.050 57.443 56.400 -0.012 0.000 0.806 54 E CB -0.230 29.464 29.700 -0.010 0.000 0.750 54 E HN 0.687 nan 8.360 nan 0.000 0.458 55 I N 1.096 121.655 120.570 -0.019 0.000 2.252 55 I HA -0.237 3.918 4.170 -0.025 0.000 0.245 55 I C 2.518 178.621 176.117 -0.023 0.000 1.102 55 I CA 0.730 62.017 61.300 -0.021 0.000 1.385 55 I CB -0.236 37.749 38.000 -0.025 0.000 1.064 55 I HN 0.085 nan 8.210 nan 0.000 0.414 56 A N 0.851 123.654 122.820 -0.028 0.000 1.883 56 A HA -0.250 4.055 4.320 -0.025 0.000 0.217 56 A C 2.532 180.105 177.584 -0.018 0.000 1.186 56 A CA 2.146 54.165 52.037 -0.030 0.000 0.624 56 A CB -0.929 18.046 19.000 -0.043 0.000 0.822 56 A HN 0.441 nan 8.150 nan 0.000 0.444 57 A N -0.368 122.445 122.820 -0.012 0.000 1.902 57 A HA -0.168 4.137 4.320 -0.025 0.000 0.217 57 A C 1.862 179.444 177.584 -0.004 0.000 1.181 57 A CA 1.669 53.704 52.037 -0.003 0.000 0.623 57 A CB -0.613 18.388 19.000 0.002 0.000 0.818 57 A HN 0.643 nan 8.150 nan 0.000 0.443 58 E N -0.242 119.953 120.200 -0.008 0.000 2.097 58 E HA -0.176 4.159 4.350 -0.025 0.000 0.196 58 E C 1.772 178.366 176.600 -0.009 0.000 1.000 58 E CA 1.206 57.601 56.400 -0.008 0.000 0.804 58 E CB -0.268 29.425 29.700 -0.011 0.000 0.740 58 E HN 0.607 nan 8.360 nan 0.000 0.454 59 A N 0.196 123.009 122.820 -0.013 0.000 2.327 59 A HA 0.163 4.468 4.320 -0.025 0.000 0.228 59 A C 0.725 178.304 177.584 -0.008 0.000 1.275 59 A CA 0.198 52.227 52.037 -0.013 0.000 0.875 59 A CB 0.023 19.010 19.000 -0.021 0.000 0.925 59 A HN 0.069 nan 8.150 nan 0.000 0.493 60 S N -1.687 114.011 115.700 -0.003 0.000 3.561 60 S HA -0.134 4.321 4.470 -0.025 0.000 0.318 60 S C 0.184 174.788 174.600 0.007 0.000 1.181 60 S CA 0.748 58.950 58.200 0.004 0.000 0.916 60 S CB -1.861 61.343 63.200 0.006 0.000 0.966 60 S HN 0.523 nan 8.310 nan 0.000 0.550 61 V N 2.611 122.525 119.914 -0.000 0.000 2.432 61 V HA 0.320 4.425 4.120 -0.025 0.000 0.275 61 V C -1.796 174.302 176.094 0.006 0.000 1.043 61 V CA -1.810 60.488 62.300 -0.003 0.000 0.925 61 V CB 1.056 32.867 31.823 -0.020 0.000 0.985 61 V HN 0.054 nan 8.190 nan 0.000 0.466 62 P HA 0.057 nan 4.420 nan 0.000 0.264 62 P C -0.728 176.598 177.300 0.043 0.000 1.183 62 P CA 0.223 63.358 63.100 0.058 0.000 0.763 62 P CB 0.359 32.127 31.700 0.115 0.000 0.807 63 V N 4.777 124.735 119.914 0.074 0.000 2.417 63 V HA 0.474 4.579 4.120 -0.025 0.000 0.291 63 V C -0.005 176.190 176.094 0.169 0.000 1.024 63 V CA -0.466 61.858 62.300 0.040 0.000 0.861 63 V CB 0.664 32.485 31.823 -0.002 0.000 0.985 63 V HN 0.407 nan 8.190 nan 0.000 0.436 64 F N 1.637 121.614 119.950 0.045 0.000 2.458 64 F HA 0.874 5.390 4.527 -0.019 0.000 0.330 64 F C 0.068 175.922 175.800 0.090 0.000 1.082 64 F CA -0.586 57.469 58.000 0.091 0.000 0.995 64 F CB 1.566 40.650 39.000 0.140 0.000 1.170 64 F HN 0.308 nan 8.300 nan 0.000 0.478 65 T N 2.563 117.238 114.554 0.202 0.000 2.809 65 T HA 0.524 4.859 4.350 -0.025 0.000 0.284 65 T C -0.884 173.964 174.700 0.247 0.000 0.992 65 T CA -0.650 61.534 62.100 0.139 0.000 0.957 65 T CB 1.472 70.410 68.868 0.117 0.000 0.942 65 T HN 0.560 nan 8.240 nan 0.000 0.439 66 V N 4.497 124.584 119.914 0.289 0.000 2.289 66 V HA 0.401 4.506 4.120 -0.025 0.000 0.272 66 V C 0.333 176.767 176.094 0.567 0.000 1.026 66 V CA -0.987 61.547 62.300 0.389 0.000 0.807 66 V CB 0.393 32.357 31.823 0.235 0.000 1.044 66 V HN 0.713 nan 8.190 nan 0.000 0.443 67 R N 2.292 123.067 120.500 0.458 0.000 2.390 67 R HA 0.305 4.630 4.340 -0.025 0.000 0.291 67 R C 1.047 177.593 176.300 0.410 0.000 1.070 67 R CA -0.728 55.579 56.100 0.345 0.000 1.014 67 R CB 1.233 31.642 30.300 0.182 0.000 1.007 67 R HN 0.513 nan 8.270 nan 0.000 0.466 68 L N 3.654 124.915 121.223 0.064 0.000 2.079 68 L HA -0.176 4.149 4.340 -0.025 0.000 0.210 68 L C 1.968 178.876 176.870 0.063 0.000 1.081 68 L CA 2.162 56.891 54.840 -0.185 0.000 0.752 68 L CB -0.629 41.113 42.059 -0.529 0.000 0.896 68 L HN 0.864 nan 8.230 nan 0.000 0.433 69 A N -1.514 121.332 122.820 0.043 0.000 2.172 69 A HA -0.129 4.176 4.320 -0.025 0.000 0.216 69 A C 1.624 179.243 177.584 0.058 0.000 1.154 69 A CA 1.428 53.487 52.037 0.037 0.000 0.701 69 A CB -0.561 18.445 19.000 0.011 0.000 0.789 69 A HN 0.514 nan 8.150 nan 0.000 0.465 70 D N -0.696 119.762 120.400 0.096 0.000 2.339 70 D HA 0.089 4.714 4.640 -0.025 0.000 0.217 70 D C 0.094 176.218 176.300 -0.294 0.000 1.050 70 D CA 0.380 54.341 54.000 -0.065 0.000 0.856 70 D CB 0.004 40.759 40.800 -0.075 0.000 0.922 70 D HN 0.530 nan 8.370 nan 0.000 0.518 71 H N -0.518 118.635 119.070 0.139 0.000 2.731 71 H HA 0.221 4.762 4.556 -0.025 0.000 0.368 71 H C -1.460 173.931 175.328 0.105 0.000 1.168 71 H CA -1.395 54.741 56.048 0.146 0.000 1.181 71 H CB 2.276 32.182 29.762 0.239 0.000 1.743 71 H HN -0.189 nan 8.280 nan 0.000 0.547 72 P HA -0.014 nan 4.420 nan 0.000 0.236 72 P C -0.173 177.198 177.300 0.120 0.000 1.177 72 P CA 0.468 63.640 63.100 0.121 0.000 0.773 72 P CB 0.737 32.495 31.700 0.098 0.000 0.878 73 S N -2.262 113.536 115.700 0.162 0.000 2.588 73 S HA 0.461 4.916 4.470 -0.025 0.000 0.269 73 S C 0.639 175.343 174.600 0.173 0.000 1.157 73 S CA -0.812 57.466 58.200 0.131 0.000 0.824 73 S CB 2.370 65.634 63.200 0.107 0.000 1.126 73 S HN -0.257 nan 8.310 nan 0.000 0.464 74 R N 1.222 121.800 120.500 0.130 0.000 2.091 74 R HA -0.105 4.220 4.340 -0.025 0.000 0.238 74 R C 1.555 178.008 176.300 0.256 0.000 1.136 74 R CA 2.456 58.652 56.100 0.161 0.000 0.959 74 R CB -1.286 29.062 30.300 0.080 0.000 0.856 74 R HN 0.880 nan 8.270 nan 0.000 0.437 75 D N -0.610 119.896 120.400 0.177 0.000 2.104 75 D HA -0.117 4.508 4.640 -0.025 0.000 0.194 75 D C 1.649 178.034 176.300 0.141 0.000 0.994 75 D CA 1.965 56.056 54.000 0.151 0.000 0.830 75 D CB -0.268 40.595 40.800 0.104 0.000 0.959 75 D HN 0.327 nan 8.370 nan 0.000 0.452 76 A N -0.359 122.552 122.820 0.152 0.000 1.902 76 A HA -0.141 4.164 4.320 -0.025 0.000 0.217 76 A C 2.187 179.795 177.584 0.039 0.000 1.181 76 A CA 1.670 53.789 52.037 0.136 0.000 0.623 76 A CB -1.562 17.562 19.000 0.206 0.000 0.818 76 A HN 0.604 nan 8.150 nan 0.000 0.443 77 W N 1.248 122.473 121.300 -0.125 0.000 2.338 77 W HA -0.231 4.417 4.660 -0.020 0.000 0.304 77 W C 1.662 178.098 176.519 -0.140 0.000 1.212 77 W CA 2.078 59.231 57.345 -0.320 0.000 1.264 77 W CB -0.217 29.194 29.460 -0.082 0.000 1.142 77 W HN 0.464 nan 8.180 nan 0.000 0.512 78 D N -0.336 120.078 120.400 0.023 0.000 2.117 78 D HA -0.195 4.430 4.640 -0.025 0.000 0.197 78 D C 2.121 178.361 176.300 -0.100 0.000 0.987 78 D CA 2.164 56.121 54.000 -0.071 0.000 0.829 78 D CB -0.440 40.464 40.800 0.174 0.000 0.961 78 D HN 0.113 nan 8.370 nan 0.000 0.460 79 V N 0.875 120.757 119.914 -0.053 0.000 2.295 79 V HA -0.215 3.890 4.120 -0.025 0.000 0.246 79 V C 2.646 178.685 176.094 -0.092 0.000 1.049 79 V CA 1.934 64.208 62.300 -0.043 0.000 1.024 79 V CB -0.972 30.846 31.823 -0.008 0.000 0.648 79 V HN 0.335 nan 8.190 nan 0.000 0.447 80 A N -0.553 122.157 122.820 -0.183 0.000 1.898 80 A HA -0.174 4.131 4.320 -0.025 0.000 0.216 80 A C 2.238 179.717 177.584 -0.175 0.000 1.181 80 A CA 1.968 53.901 52.037 -0.174 0.000 0.620 80 A CB -0.525 18.303 19.000 -0.286 0.000 0.819 80 A HN 0.502 nan 8.150 nan 0.000 0.442 81 I N -0.496 119.862 120.570 -0.353 0.000 2.315 81 I HA -0.194 3.961 4.170 -0.025 0.000 0.248 81 I C 2.351 178.518 176.117 0.082 0.000 1.117 81 I CA 1.847 63.024 61.300 -0.206 0.000 1.404 81 I CB -0.114 37.524 38.000 -0.603 0.000 1.071 81 I HN 0.320 nan 8.210 nan 0.000 0.419 82 T N 1.042 115.667 114.554 0.118 0.000 2.720 82 T HA -0.180 4.155 4.350 -0.025 0.000 0.268 82 T C 1.910 176.646 174.700 0.060 0.000 1.037 82 T CA 1.475 63.676 62.100 0.168 0.000 1.144 82 T CB -0.421 68.477 68.868 0.051 0.000 0.864 82 T HN 0.541 nan 8.240 nan 0.000 0.444 83 A N 1.332 124.142 122.820 -0.016 0.000 1.898 83 A HA 0.266 4.571 4.320 -0.025 0.000 0.216 83 A C 2.646 180.171 177.584 -0.098 0.000 1.181 83 A CA 1.629 53.632 52.037 -0.055 0.000 0.620 83 A CB -1.036 17.932 19.000 -0.053 0.000 0.819 83 A HN 0.501 nan 8.150 nan 0.000 0.442 84 A N -0.953 121.804 122.820 -0.106 0.000 1.972 84 A HA -0.055 4.249 4.320 -0.025 0.000 0.219 84 A C 2.276 179.499 177.584 -0.601 0.000 1.169 84 A CA 2.247 54.109 52.037 -0.292 0.000 0.635 84 A CB -1.040 17.908 19.000 -0.086 0.000 0.810 84 A HN 0.431 nan 8.150 nan 0.000 0.446 85 T N 0.123 114.533 114.554 -0.240 0.000 2.732 85 T HA 0.075 4.410 4.350 -0.025 0.000 0.261 85 T C 2.304 177.010 174.700 0.010 0.000 1.040 85 T CA 1.381 63.424 62.100 -0.096 0.000 1.145 85 T CB -0.516 68.428 68.868 0.126 0.000 0.866 85 T HN 0.575 nan 8.240 nan 0.000 0.427 86 A N 1.681 124.574 122.820 0.121 0.000 1.986 86 A HA 0.012 4.317 4.320 -0.025 0.000 0.220 86 A C 2.602 180.164 177.584 -0.037 0.000 1.171 86 A CA 1.956 54.056 52.037 0.106 0.000 0.640 86 A CB -1.123 17.864 19.000 -0.022 0.000 0.811 86 A HN 0.521 nan 8.150 nan 0.000 0.451 87 A N -1.494 121.234 122.820 -0.154 0.000 2.024 87 A HA -0.207 4.098 4.320 -0.025 0.000 0.220 87 A C 1.834 179.220 177.584 -0.330 0.000 1.164 87 A CA 1.535 53.410 52.037 -0.269 0.000 0.643 87 A CB -0.793 17.972 19.000 -0.392 0.000 0.806 87 A HN 0.701 nan 8.150 nan 0.000 0.451 88 H N -0.662 118.327 119.070 -0.135 0.000 2.539 88 H HA 0.126 4.669 4.556 -0.022 0.000 0.269 88 H C -0.310 175.000 175.328 -0.030 0.000 0.980 88 H CA 0.552 56.552 56.048 -0.081 0.000 1.152 88 H CB -0.006 29.708 29.762 -0.079 0.000 1.407 88 H HN 0.633 nan 8.280 nan 0.000 0.564 89 E N 0.602 120.836 120.200 0.055 0.000 2.210 89 E HA -0.140 4.195 4.350 -0.025 0.000 0.201 89 E C -2.445 174.200 176.600 0.075 0.000 1.339 89 E CA -0.239 56.193 56.400 0.053 0.000 0.699 89 E CB -0.784 28.926 29.700 0.017 0.000 1.126 89 E HN 0.471 nan 8.360 nan 0.000 0.355 90 P HA 0.065 nan 4.420 nan 0.000 0.276 90 P C 0.072 177.413 177.300 0.068 0.000 1.244 90 P CA -0.100 63.036 63.100 0.061 0.000 0.801 90 P CB 0.814 32.508 31.700 -0.009 0.000 1.006 91 D N 0.191 120.613 120.400 0.036 0.000 2.338 91 D HA 0.176 4.801 4.640 -0.025 0.000 0.208 91 D C 0.450 176.763 176.300 0.022 0.000 0.997 91 D CA 0.875 54.894 54.000 0.031 0.000 0.880 91 D CB 0.547 41.354 40.800 0.011 0.000 0.980 91 D HN 0.273 nan 8.370 nan 0.000 0.509 92 L N 0.715 121.938 121.223 -0.001 0.000 2.445 92 L HA 0.399 4.724 4.340 -0.025 0.000 0.262 92 L C -1.030 175.803 176.870 -0.062 0.000 0.974 92 L CA -0.842 53.986 54.840 -0.020 0.000 0.822 92 L CB 3.342 45.395 42.059 -0.011 0.000 1.339 92 L HN -0.382 nan 8.230 nan 0.000 0.409 93 V N 3.229 123.089 119.914 -0.089 0.000 2.378 93 V HA 0.388 4.493 4.120 -0.025 0.000 0.288 93 V C -0.202 175.849 176.094 -0.071 0.000 1.016 93 V CA -0.638 61.591 62.300 -0.118 0.000 0.840 93 V CB 1.999 33.713 31.823 -0.182 0.000 0.994 93 V HN 0.413 nan 8.190 nan 0.000 0.431 94 V N 3.961 123.831 119.914 -0.072 0.000 2.350 94 V HA 0.336 4.441 4.120 -0.025 0.000 0.276 94 V C 0.573 176.617 176.094 -0.083 0.000 1.028 94 V CA -0.205 62.059 62.300 -0.060 0.000 0.860 94 V CB 1.732 33.535 31.823 -0.032 0.000 0.990 94 V HN 0.866 nan 8.190 nan 0.000 0.453 95 S N 4.553 120.208 115.700 -0.074 0.000 2.422 95 S HA 0.590 5.045 4.470 -0.025 0.000 0.283 95 S C 0.258 174.867 174.600 0.015 0.000 1.163 95 S CA -0.116 58.056 58.200 -0.047 0.000 1.054 95 S CB 0.324 63.515 63.200 -0.016 0.000 0.967 95 S HN 1.041 nan 8.310 nan 0.000 0.499 96 A N 4.131 126.973 122.820 0.037 0.000 2.802 96 A HA 0.639 4.944 4.320 -0.025 0.000 0.344 96 A C 0.950 178.576 177.584 0.068 0.000 1.215 96 A CA -0.282 51.779 52.037 0.039 0.000 0.821 96 A CB -0.514 18.491 19.000 0.009 0.000 1.099 96 A HN 1.869 nan 8.150 nan 0.000 0.479 97 G N 0.568 109.418 108.800 0.083 0.000 2.295 97 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.287 97 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.287 97 G C -0.146 174.818 174.900 0.108 0.000 1.055 97 G CA 0.462 45.607 45.100 0.075 0.000 0.922 97 G HN 1.249 nan 8.290 nan 0.000 0.503 98 F N 0.030 119.971 119.950 -0.016 0.000 2.410 98 F HA 0.693 5.206 4.527 -0.023 0.000 0.348 98 F C 1.242 177.037 175.800 -0.008 0.000 1.106 98 F CA -1.288 56.700 58.000 -0.020 0.000 1.163 98 F CB 0.919 39.896 39.000 -0.038 0.000 1.129 98 F HN 0.040 nan 8.300 nan 0.000 0.516 99 M N 5.933 125.134 119.600 -0.665 0.000 2.475 99 M HA 0.285 4.750 4.480 -0.025 0.000 0.261 99 M C -0.292 175.728 176.300 -0.465 0.000 1.177 99 M CA 0.271 55.327 55.300 -0.407 0.000 0.979 99 M CB 0.092 32.525 32.600 -0.279 0.000 1.482 99 M HN 0.414 nan 8.290 nan 0.000 0.484 100 R N 0.489 120.596 120.500 -0.656 0.000 2.686 100 R HA 0.502 4.827 4.340 -0.025 0.000 0.286 100 R C -0.647 175.677 176.300 0.040 0.000 0.969 100 R CA -0.939 54.967 56.100 -0.322 0.000 0.898 100 R CB 2.300 32.333 30.300 -0.444 0.000 1.183 100 R HN 0.063 nan 8.270 nan 0.000 0.456 101 I N 4.058 124.661 120.570 0.055 0.000 2.741 101 I HA -0.057 4.098 4.170 -0.025 0.000 0.288 101 I C 0.455 176.732 176.117 0.267 0.000 1.192 101 I CA 0.473 61.857 61.300 0.140 0.000 1.426 101 I CB -0.098 37.955 38.000 0.087 0.000 1.367 101 I HN 0.431 nan 8.210 nan 0.000 0.563 102 L N 6.498 127.855 121.223 0.223 0.000 2.319 102 L HA 0.332 4.657 4.340 -0.025 0.000 0.280 102 L C 1.082 178.076 176.870 0.207 0.000 1.099 102 L CA -0.179 54.745 54.840 0.139 0.000 0.828 102 L CB 0.856 42.797 42.059 -0.197 0.000 1.150 102 L HN 0.691 nan 8.230 nan 0.000 0.442 103 G N 2.813 111.768 108.800 0.259 0.000 2.588 103 G HA2 0.299 4.244 3.960 -0.025 0.000 0.281 103 G HA3 0.299 4.244 3.960 -0.025 0.000 0.281 103 G C -1.686 173.344 174.900 0.216 0.000 1.236 103 G CA -0.877 44.366 45.100 0.238 0.000 0.969 103 G HN 0.495 nan 8.290 nan 0.000 0.504 104 P HA -0.107 nan 4.420 nan 0.000 0.220 104 P C 1.355 178.725 177.300 0.117 0.000 1.148 104 P CA 1.049 64.220 63.100 0.119 0.000 0.803 104 P CB 0.264 32.008 31.700 0.075 0.000 0.782 105 Q N -1.022 118.852 119.800 0.124 0.000 2.049 105 Q HA -0.116 4.209 4.340 -0.025 0.000 0.198 105 Q C 2.212 178.269 176.000 0.095 0.000 0.971 105 Q CA 1.035 56.885 55.803 0.079 0.000 0.833 105 Q CB -1.193 27.580 28.738 0.058 0.000 0.896 105 Q HN 0.272 nan 8.270 nan 0.000 0.434 106 F N 1.709 121.692 119.950 0.055 0.000 2.069 106 F HA -0.201 4.315 4.527 -0.019 0.000 0.298 106 F C 2.106 178.013 175.800 0.178 0.000 1.113 106 F CA 1.261 59.341 58.000 0.133 0.000 1.214 106 F CB -0.150 38.922 39.000 0.121 0.000 0.978 106 F HN -0.045 nan 8.300 nan 0.000 0.474 107 L N -0.764 120.692 121.223 0.387 0.000 2.201 107 L HA -0.194 4.131 4.340 -0.025 0.000 0.212 107 L C 2.657 179.617 176.870 0.150 0.000 1.105 107 L CA 1.307 56.335 54.840 0.314 0.000 0.775 107 L CB -0.875 41.354 42.059 0.283 0.000 0.913 107 L HN 0.252 nan 8.230 nan 0.000 0.440 108 S N 0.082 115.814 115.700 0.053 0.000 2.402 108 S HA -0.208 4.247 4.470 -0.025 0.000 0.229 108 S C 2.168 176.699 174.600 -0.115 0.000 1.021 108 S CA 1.134 59.325 58.200 -0.015 0.000 0.974 108 S CB -0.064 63.120 63.200 -0.026 0.000 0.800 108 S HN 0.404 nan 8.310 nan 0.000 0.484 109 R N -1.292 119.046 120.500 -0.270 0.000 2.080 109 R HA 0.137 4.462 4.340 -0.025 0.000 0.222 109 R C 0.855 176.785 176.300 -0.616 0.000 1.107 109 R CA 1.299 57.044 56.100 -0.592 0.000 0.980 109 R CB -0.148 29.535 30.300 -1.027 0.000 0.879 109 R HN 0.512 nan 8.270 nan 0.000 0.439 110 F N -1.103 118.732 119.950 -0.193 0.000 2.706 110 F HA 0.187 4.701 4.527 -0.022 0.000 0.313 110 F C -0.073 175.723 175.800 -0.007 0.000 1.096 110 F CA -0.983 56.912 58.000 -0.175 0.000 1.219 110 F CB -0.108 38.647 39.000 -0.408 0.000 1.051 110 F HN -0.070 nan 8.300 nan 0.000 0.568 111 Y N 1.402 121.773 120.300 0.117 0.000 2.712 111 Y HA 0.329 4.863 4.550 -0.027 0.000 0.333 111 Y C 1.298 177.249 175.900 0.085 0.000 1.225 111 Y CA 0.886 59.056 58.100 0.116 0.000 1.499 111 Y CB 0.457 38.966 38.460 0.082 0.000 1.288 111 Y HN 0.358 nan 8.280 nan 0.000 0.575 112 G N 4.930 113.195 108.800 -0.892 0.000 2.258 112 G HA2 -0.280 3.665 3.960 -0.025 0.000 0.233 112 G HA3 -0.280 3.665 3.960 -0.025 0.000 0.233 112 G C 1.108 175.866 174.900 -0.238 0.000 1.006 112 G CA 0.396 45.127 45.100 -0.615 0.000 0.620 112 G HN 0.640 nan 8.290 nan 0.000 0.511 113 R N 0.296 120.731 120.500 -0.107 0.000 2.476 113 R HA 0.259 4.584 4.340 -0.025 0.000 0.276 113 R C -0.201 176.101 176.300 0.002 0.000 0.941 113 R CA 0.565 56.654 56.100 -0.018 0.000 1.088 113 R CB 0.867 31.203 30.300 0.060 0.000 1.216 113 R HN 0.325 nan 8.270 nan 0.000 0.533 114 T N 2.458 117.021 114.554 0.014 0.000 2.797 114 T HA 0.572 4.907 4.350 -0.025 0.000 0.279 114 T C -0.406 174.289 174.700 -0.009 0.000 0.991 114 T CA -0.633 61.495 62.100 0.047 0.000 0.979 114 T CB 1.528 70.517 68.868 0.201 0.000 0.943 114 T HN 0.130 nan 8.240 nan 0.000 0.444 115 L N 1.072 122.267 121.223 -0.047 0.000 2.415 115 L HA 0.814 5.139 4.340 -0.025 0.000 0.256 115 L C -1.010 175.772 176.870 -0.148 0.000 1.010 115 L CA -0.971 53.804 54.840 -0.109 0.000 0.826 115 L CB 2.428 44.442 42.059 -0.074 0.000 1.405 115 L HN 0.565 nan 8.230 nan 0.000 0.410 116 N N -0.424 118.111 118.700 -0.275 0.000 2.396 116 N HA 0.505 5.230 4.740 -0.025 0.000 0.275 116 N C -1.649 173.769 175.510 -0.153 0.000 1.218 116 N CA -0.342 52.576 53.050 -0.219 0.000 0.812 116 N CB 2.891 41.196 38.487 -0.304 0.000 1.592 116 N HN 0.844 nan 8.380 nan 0.000 0.480 117 T N 1.051 115.611 114.554 0.010 0.000 2.797 117 T HA 0.287 4.622 4.350 -0.025 0.000 0.279 117 T C -1.019 173.799 174.700 0.197 0.000 0.991 117 T CA -0.253 61.910 62.100 0.104 0.000 0.979 117 T CB 0.775 69.688 68.868 0.074 0.000 0.943 117 T HN 0.512 nan 8.240 nan 0.000 0.444 118 H N 3.855 123.015 119.070 0.150 0.000 2.589 118 H HA 0.439 4.980 4.556 -0.025 0.000 0.351 118 H C -2.479 172.898 175.328 0.082 0.000 1.074 118 H CA -2.192 53.940 56.048 0.139 0.000 1.203 118 H CB 2.104 31.981 29.762 0.191 0.000 1.558 118 H HN 0.223 nan 8.280 nan 0.000 0.522 119 P HA 0.302 nan 4.420 nan 0.000 0.214 119 P C -1.180 175.979 177.300 -0.235 0.000 1.807 119 P CA 0.145 63.085 63.100 -0.266 0.000 0.921 119 P CB -0.069 31.430 31.700 -0.336 0.000 1.835 120 A N 0.796 123.603 122.820 -0.021 0.000 2.581 120 A HA 0.561 4.866 4.320 -0.025 0.000 0.290 120 A C -1.368 176.343 177.584 0.213 0.000 1.119 120 A CA -0.687 51.439 52.037 0.148 0.000 0.670 120 A CB 0.675 19.855 19.000 0.300 0.000 1.280 120 A HN 0.120 nan 8.150 nan 0.000 0.425 121 L N 1.859 123.184 121.223 0.170 0.000 2.315 121 L HA 0.289 4.614 4.340 -0.025 0.000 0.278 121 L C -0.481 176.418 176.870 0.049 0.000 1.088 121 L CA -0.255 54.645 54.840 0.100 0.000 0.899 121 L CB 0.061 42.162 42.059 0.071 0.000 1.277 121 L HN 0.569 nan 8.230 nan 0.000 0.431 122 L N 5.402 126.642 121.223 0.028 0.000 2.543 122 L HA 0.019 4.344 4.340 -0.025 0.000 0.285 122 L C -0.830 175.989 176.870 -0.085 0.000 1.236 122 L CA -0.889 53.902 54.840 -0.082 0.000 0.871 122 L CB 0.305 42.257 42.059 -0.179 0.000 1.121 122 L HN 0.427 nan 8.230 nan 0.000 0.501 123 P HA 0.035 nan 4.420 nan 0.000 0.249 123 P C 0.041 177.202 177.300 -0.230 0.000 1.229 123 P CA 0.093 63.092 63.100 -0.169 0.000 0.788 123 P CB 0.291 31.901 31.700 -0.151 0.000 1.072 124 A N 0.420 123.083 122.820 -0.262 0.000 2.425 124 A HA 0.353 4.658 4.320 -0.025 0.000 0.249 124 A C -0.005 177.368 177.584 -0.351 0.000 1.084 124 A CA -0.277 51.427 52.037 -0.554 0.000 0.781 124 A CB -0.941 17.702 19.000 -0.596 0.000 1.019 124 A HN 0.115 nan 8.150 nan 0.000 0.490 125 F N -0.241 119.686 119.950 -0.040 0.000 2.891 125 F HA -0.143 4.369 4.527 -0.025 0.000 0.272 125 F C -1.848 174.035 175.800 0.139 0.000 1.004 125 F CA 0.412 58.433 58.000 0.035 0.000 0.938 125 F CB -2.303 36.717 39.000 0.033 0.000 0.939 125 F HN 0.500 nan 8.300 nan 0.000 0.833 126 P HA 0.556 nan 4.420 nan 0.000 0.275 126 P C 0.909 178.285 177.300 0.126 0.000 1.266 126 P CA 1.047 64.118 63.100 -0.048 0.000 0.793 126 P CB 1.452 33.062 31.700 -0.149 0.000 1.074 127 G N -0.476 108.387 108.800 0.105 0.000 2.548 127 G HA2 -0.145 3.800 3.960 -0.025 0.000 0.208 127 G HA3 -0.145 3.800 3.960 -0.025 0.000 0.208 127 G C 0.579 175.557 174.900 0.129 0.000 1.308 127 G CA 0.267 45.428 45.100 0.102 0.000 0.924 127 G HN 0.705 nan 8.290 nan 0.000 0.540 128 T N -3.649 110.853 114.554 -0.086 0.000 3.040 128 T HA 0.287 4.622 4.350 -0.025 0.000 0.250 128 T C 0.868 175.332 174.700 -0.394 0.000 1.058 128 T CA 1.452 63.404 62.100 -0.247 0.000 0.988 128 T CB 0.035 68.678 68.868 -0.375 0.000 0.993 128 T HN 0.742 nan 8.240 nan 0.000 0.519 129 H N 0.529 119.641 119.070 0.071 0.000 2.502 129 H HA 0.468 5.009 4.556 -0.025 0.000 0.268 129 H C 1.766 177.106 175.328 0.019 0.000 1.177 129 H CA -0.327 55.743 56.048 0.035 0.000 0.961 129 H CB 0.164 29.947 29.762 0.035 0.000 1.737 129 H HN 0.438 nan 8.280 nan 0.000 0.569 130 G N 0.529 109.366 108.800 0.062 0.000 2.450 130 G HA2 -0.194 3.751 3.960 -0.025 0.000 0.220 130 G HA3 -0.194 3.751 3.960 -0.025 0.000 0.220 130 G C 1.549 176.394 174.900 -0.092 0.000 1.130 130 G CA 0.771 45.909 45.100 0.063 0.000 0.760 130 G HN 0.278 nan 8.290 nan 0.000 0.557 131 V N 1.114 120.925 119.914 -0.172 0.000 2.346 131 V HA 0.009 4.114 4.120 -0.025 0.000 0.244 131 V C 3.247 179.245 176.094 -0.161 0.000 1.037 131 V CA 1.785 63.947 62.300 -0.230 0.000 1.029 131 V CB -0.690 30.918 31.823 -0.358 0.000 0.663 131 V HN 0.440 nan 8.190 nan 0.000 0.454 132 A N 0.138 122.919 122.820 -0.064 0.000 1.902 132 A HA -0.230 4.075 4.320 -0.025 0.000 0.217 132 A C 1.947 179.476 177.584 -0.091 0.000 1.181 132 A CA 2.012 54.019 52.037 -0.049 0.000 0.623 132 A CB -0.618 18.376 19.000 -0.009 0.000 0.818 132 A HN 0.530 nan 8.150 nan 0.000 0.443 133 D N 0.211 120.564 120.400 -0.079 0.000 2.117 133 D HA -0.049 4.576 4.640 -0.025 0.000 0.197 133 D C 2.246 178.225 176.300 -0.535 0.000 0.987 133 D CA 1.588 55.523 54.000 -0.109 0.000 0.829 133 D CB -0.512 40.352 40.800 0.107 0.000 0.961 133 D HN 0.414 nan 8.370 nan 0.000 0.460 134 A N 0.696 122.972 122.820 -0.906 0.000 1.877 134 A HA -0.146 4.159 4.320 -0.025 0.000 0.216 134 A C 2.171 179.453 177.584 -0.502 0.000 1.186 134 A CA 1.076 52.343 52.037 -1.283 0.000 0.620 134 A CB -0.863 17.632 19.000 -0.842 0.000 0.822 134 A HN 0.223 nan 8.150 nan 0.000 0.443 135 L N -0.119 120.933 121.223 -0.286 0.000 1.990 135 L HA -0.168 4.157 4.340 -0.025 0.000 0.213 135 L C 2.761 179.579 176.870 -0.088 0.000 1.072 135 L CA 2.418 57.175 54.840 -0.139 0.000 0.755 135 L CB -0.769 41.230 42.059 -0.099 0.000 0.889 135 L HN 0.368 nan 8.230 nan 0.000 0.432 136 A N -1.995 120.778 122.820 -0.078 0.000 1.972 136 A HA -0.290 4.015 4.320 -0.025 0.000 0.219 136 A C 2.261 179.848 177.584 0.006 0.000 1.169 136 A CA 1.734 53.754 52.037 -0.028 0.000 0.635 136 A CB -1.143 17.853 19.000 -0.007 0.000 0.810 136 A HN 0.623 nan 8.150 nan 0.000 0.446 137 Y N 0.094 120.347 120.300 -0.079 0.000 2.509 137 Y HA 0.196 4.731 4.550 -0.025 0.000 0.293 137 Y C 1.663 177.574 175.900 0.018 0.000 1.133 137 Y CA 0.861 58.975 58.100 0.024 0.000 1.283 137 Y CB -0.159 38.406 38.460 0.175 0.000 1.001 137 Y HN 0.489 nan 8.280 nan 0.000 0.555 138 G N 0.880 109.716 108.800 0.060 0.000 2.198 138 G HA2 -0.269 3.676 3.960 -0.025 0.000 0.257 138 G HA3 -0.269 3.676 3.960 -0.025 0.000 0.257 138 G C 0.107 175.074 174.900 0.111 0.000 1.042 138 G CA 0.215 45.336 45.100 0.035 0.000 0.791 138 G HN 0.685 nan 8.290 nan 0.000 0.502 139 V N -3.125 116.898 119.914 0.182 0.000 3.096 139 V HA 0.624 4.729 4.120 -0.025 0.000 0.306 139 V C 1.317 177.462 176.094 0.085 0.000 1.088 139 V CA 0.154 62.564 62.300 0.183 0.000 1.129 139 V CB 1.231 33.190 31.823 0.227 0.000 1.014 139 V HN 0.061 nan 8.190 nan 0.000 0.486 140 K N 1.644 122.091 120.400 0.078 0.000 2.352 140 K HA 0.360 4.665 4.320 -0.025 0.000 0.194 140 K C -0.058 176.568 176.600 0.042 0.000 1.038 140 K CA 0.477 56.792 56.287 0.047 0.000 1.023 140 K CB 0.646 33.171 32.500 0.042 0.000 0.840 140 K HN 0.598 nan 8.250 nan 0.000 0.519 141 V N 1.192 121.141 119.914 0.059 0.000 2.482 141 V HA 0.251 4.356 4.120 -0.025 0.000 0.295 141 V C 0.125 176.261 176.094 0.070 0.000 1.026 141 V CA -0.589 61.743 62.300 0.053 0.000 0.856 141 V CB 1.891 33.745 31.823 0.051 0.000 1.001 141 V HN 0.106 nan 8.190 nan 0.000 0.424 142 T N 2.941 117.525 114.554 0.050 0.000 2.688 142 T HA 0.967 5.302 4.350 -0.025 0.000 0.249 142 T C 0.142 174.873 174.700 0.052 0.000 0.944 142 T CA 0.250 62.388 62.100 0.064 0.000 1.058 142 T CB 1.805 70.682 68.868 0.015 0.000 1.673 142 T HN 1.178 nan 8.240 nan 0.000 0.565 143 G N -0.298 108.529 108.800 0.045 0.000 2.335 143 G HA2 0.587 4.532 3.960 -0.025 0.000 0.291 143 G HA3 0.587 4.532 3.960 -0.025 0.000 0.291 143 G C -1.655 173.268 174.900 0.039 0.000 1.261 143 G CA 0.018 45.142 45.100 0.040 0.000 0.871 143 G HN 1.042 nan 8.290 nan 0.000 0.491 144 A N -1.017 121.835 122.820 0.053 0.000 2.413 144 A HA 0.926 5.231 4.320 -0.025 0.000 0.307 144 A C -0.543 177.101 177.584 0.101 0.000 1.087 144 A CA -0.339 51.739 52.037 0.068 0.000 0.750 144 A CB 1.939 20.971 19.000 0.053 0.000 1.296 144 A HN 1.215 nan 8.150 nan 0.000 0.423 145 T N 1.187 115.833 114.554 0.153 0.000 2.879 145 T HA 0.487 4.822 4.350 -0.025 0.000 0.290 145 T C -0.826 174.005 174.700 0.219 0.000 0.993 145 T CA -0.324 61.880 62.100 0.174 0.000 0.975 145 T CB 1.302 70.282 68.868 0.186 0.000 0.981 145 T HN 0.505 nan 8.240 nan 0.000 0.439 146 V N 5.252 125.259 119.914 0.156 0.000 2.406 146 V HA 0.499 4.604 4.120 -0.025 0.000 0.272 146 V C -0.065 176.122 176.094 0.155 0.000 1.043 146 V CA -0.517 61.854 62.300 0.119 0.000 0.915 146 V CB 0.134 31.995 31.823 0.064 0.000 0.988 146 V HN 1.061 nan 8.190 nan 0.000 0.466 147 H N 2.909 122.011 119.070 0.054 0.000 2.928 147 H HA 0.739 5.280 4.556 -0.025 0.000 0.371 147 H C -0.984 174.372 175.328 0.046 0.000 1.186 147 H CA -1.226 54.848 56.048 0.044 0.000 1.134 147 H CB 1.092 30.876 29.762 0.037 0.000 1.824 147 H HN 0.423 nan 8.280 nan 0.000 0.554 148 L N 1.849 123.131 121.223 0.097 0.000 2.439 148 L HA 0.238 4.563 4.340 -0.025 0.000 0.269 148 L C -0.164 176.794 176.870 0.146 0.000 1.179 148 L CA -0.957 53.907 54.840 0.039 0.000 0.828 148 L CB 0.849 42.921 42.059 0.022 0.000 1.106 148 L HN 0.448 nan 8.230 nan 0.000 0.467 149 V N 1.851 121.833 119.914 0.115 0.000 2.498 149 V HA 0.224 4.328 4.120 -0.025 0.000 0.279 149 V C -0.031 176.277 176.094 0.357 0.000 1.048 149 V CA -0.144 62.283 62.300 0.211 0.000 0.967 149 V CB 1.475 33.382 31.823 0.139 0.000 0.988 149 V HN 0.711 nan 8.190 nan 0.000 0.473 150 D N 2.318 122.902 120.400 0.307 0.000 2.687 150 D HA 0.637 5.262 4.640 -0.025 0.000 0.264 150 D C -0.015 176.362 176.300 0.129 0.000 1.091 150 D CA -0.276 53.860 54.000 0.226 0.000 1.123 150 D CB 2.094 42.984 40.800 0.150 0.000 1.407 150 D HN 0.697 nan 8.370 nan 0.000 0.591 151 A N 0.173 123.017 122.820 0.040 0.000 2.584 151 A HA 0.437 4.742 4.320 -0.025 0.000 0.239 151 A C 1.405 179.021 177.584 0.052 0.000 1.043 151 A CA 1.053 53.114 52.037 0.039 0.000 0.756 151 A CB -1.038 17.956 19.000 -0.011 0.000 0.963 151 A HN 0.812 nan 8.150 nan 0.000 0.511 152 G N 2.145 110.986 108.800 0.068 0.000 2.667 152 G HA2 -0.432 3.513 3.960 -0.025 0.000 0.379 152 G HA3 -0.432 3.513 3.960 -0.025 0.000 0.379 152 G C 1.387 176.321 174.900 0.057 0.000 1.236 152 G CA 1.560 46.699 45.100 0.064 0.000 0.946 152 G HN 1.493 nan 8.290 nan 0.000 0.573 153 T N 1.174 115.747 114.554 0.033 0.000 3.007 153 T HA 0.066 4.401 4.350 -0.025 0.000 0.270 153 T C 0.795 175.494 174.700 -0.001 0.000 1.107 153 T CA 1.334 63.444 62.100 0.016 0.000 1.118 153 T CB -0.596 68.275 68.868 0.005 0.000 0.889 153 T HN 0.490 nan 8.240 nan 0.000 0.506 154 D N 1.944 122.347 120.400 0.006 0.000 2.449 154 D HA 0.081 4.706 4.640 -0.025 0.000 0.236 154 D C 0.043 176.337 176.300 -0.010 0.000 1.149 154 D CA 0.658 54.652 54.000 -0.009 0.000 0.878 154 D CB 0.724 41.524 40.800 0.001 0.000 1.198 154 D HN 0.097 nan 8.370 nan 0.000 0.446 155 T N 1.184 115.703 114.554 -0.059 0.000 2.749 155 T HA 0.516 4.851 4.350 -0.025 0.000 0.287 155 T C 0.671 175.375 174.700 0.007 0.000 0.970 155 T CA -0.741 61.288 62.100 -0.119 0.000 0.980 155 T CB 1.325 70.028 68.868 -0.274 0.000 0.924 155 T HN 0.350 nan 8.240 nan 0.000 0.456 156 G N 3.835 112.729 108.800 0.156 0.000 2.621 156 G HA2 0.447 4.392 3.960 -0.025 0.000 0.271 156 G HA3 0.447 4.392 3.960 -0.025 0.000 0.271 156 G C -2.573 172.427 174.900 0.166 0.000 1.236 156 G CA -1.476 43.755 45.100 0.219 0.000 0.958 156 G HN 0.390 nan 8.290 nan 0.000 0.512 157 P HA 0.018 nan 4.420 nan 0.000 0.261 157 P C -0.099 177.271 177.300 0.115 0.000 1.173 157 P CA 0.397 63.560 63.100 0.105 0.000 0.760 157 P CB 0.414 32.169 31.700 0.091 0.000 0.783 158 I N 3.900 124.521 120.570 0.085 0.000 2.471 158 I HA -0.009 4.146 4.170 -0.025 0.000 0.286 158 I C 1.668 177.829 176.117 0.074 0.000 1.079 158 I CA 0.220 61.577 61.300 0.095 0.000 1.398 158 I CB 0.443 38.477 38.000 0.056 0.000 1.403 158 I HN 0.366 nan 8.210 nan 0.000 0.530 159 L N 6.275 127.547 121.223 0.082 0.000 2.145 159 L HA 0.340 4.665 4.340 -0.025 0.000 0.201 159 L C 0.815 177.713 176.870 0.046 0.000 1.075 159 L CA 0.350 55.221 54.840 0.052 0.000 0.773 159 L CB -0.146 41.939 42.059 0.043 0.000 0.936 159 L HN 0.710 nan 8.230 nan 0.000 0.451 160 A N -0.595 122.260 122.820 0.059 0.000 2.574 160 A HA 0.715 5.020 4.320 -0.025 0.000 0.297 160 A C -1.344 176.277 177.584 0.062 0.000 1.062 160 A CA -0.417 51.650 52.037 0.051 0.000 0.686 160 A CB 1.871 20.899 19.000 0.048 0.000 1.285 160 A HN 0.126 nan 8.150 nan 0.000 0.403 161 Q N -0.422 119.408 119.800 0.051 0.000 2.418 161 Q HA 0.648 4.973 4.340 -0.025 0.000 0.282 161 Q C -1.494 174.533 176.000 0.044 0.000 1.044 161 Q CA -0.677 55.159 55.803 0.054 0.000 0.813 161 Q CB 2.837 31.605 28.738 0.049 0.000 1.428 161 Q HN 0.760 nan 8.270 nan 0.000 0.402 162 Q N 1.363 121.190 119.800 0.045 0.000 2.320 162 Q HA 0.470 4.795 4.340 -0.025 0.000 0.272 162 Q C -2.809 173.213 176.000 0.037 0.000 1.023 162 Q CA -1.527 54.298 55.803 0.037 0.000 0.855 162 Q CB 2.395 31.155 28.738 0.036 0.000 1.367 162 Q HN 0.257 nan 8.270 nan 0.000 0.406 163 P HA 0.421 nan 4.420 nan 0.000 0.281 163 P C -1.087 176.229 177.300 0.028 0.000 1.264 163 P CA -0.512 62.608 63.100 0.033 0.000 0.824 163 P CB 1.340 33.059 31.700 0.031 0.000 1.092 164 V N 1.832 121.762 119.914 0.026 0.000 2.612 164 V HA 0.305 4.410 4.120 -0.025 0.000 0.301 164 V C -2.402 173.702 176.094 0.017 0.000 1.059 164 V CA -1.853 60.458 62.300 0.019 0.000 0.886 164 V CB 2.180 34.011 31.823 0.013 0.000 1.007 164 V HN 0.563 nan 8.190 nan 0.000 0.426 165 P HA 0.218 nan 4.420 nan 0.000 0.271 165 P C -0.623 176.681 177.300 0.007 0.000 1.218 165 P CA 0.025 63.134 63.100 0.014 0.000 0.780 165 P CB 1.321 33.029 31.700 0.013 0.000 0.901 166 V N 4.201 124.119 119.914 0.007 0.000 2.439 166 V HA 0.263 4.368 4.120 -0.025 0.000 0.282 166 V C 0.687 176.782 176.094 0.001 0.000 1.039 166 V CA -0.483 61.815 62.300 -0.003 0.000 0.913 166 V CB 0.843 32.660 31.823 -0.009 0.000 0.983 166 V HN 0.361 nan 8.190 nan 0.000 0.460 167 L N 2.975 124.197 121.223 -0.002 0.000 2.331 167 L HA 0.540 4.865 4.340 -0.025 0.000 0.275 167 L C -0.193 176.675 176.870 -0.002 0.000 1.022 167 L CA -1.055 53.785 54.840 0.000 0.000 0.812 167 L CB 1.552 43.612 42.059 0.001 0.000 1.257 167 L HN 0.515 nan 8.230 nan 0.000 0.435 168 D N 1.843 122.242 120.400 -0.001 0.000 2.533 168 D HA 0.179 4.803 4.640 -0.025 0.000 0.236 168 D C 1.130 177.428 176.300 -0.005 0.000 1.137 168 D CA 1.502 55.500 54.000 -0.003 0.000 0.867 168 D CB 0.842 41.641 40.800 -0.002 0.000 1.170 168 D HN 0.849 nan 8.370 nan 0.000 0.474 169 G N 2.129 110.925 108.800 -0.007 0.000 2.159 169 G HA2 -0.263 3.682 3.960 -0.025 0.000 0.256 169 G HA3 -0.263 3.682 3.960 -0.025 0.000 0.256 169 G C 0.130 175.026 174.900 -0.008 0.000 0.977 169 G CA -0.046 45.049 45.100 -0.007 0.000 0.652 169 G HN 0.546 nan 8.290 nan 0.000 0.531 170 D N 1.794 122.188 120.400 -0.009 0.000 2.399 170 D HA 0.431 5.055 4.640 -0.025 0.000 0.241 170 D C 0.722 177.016 176.300 -0.011 0.000 1.133 170 D CA 0.572 54.567 54.000 -0.008 0.000 0.890 170 D CB 0.930 41.723 40.800 -0.012 0.000 1.201 170 D HN 0.508 nan 8.370 nan 0.000 0.432 171 D N 0.134 120.530 120.400 -0.007 0.000 2.494 171 D HA 0.079 4.704 4.640 -0.025 0.000 0.259 171 D C 0.983 177.282 176.300 -0.001 0.000 1.109 171 D CA -0.556 53.439 54.000 -0.007 0.000 1.040 171 D CB 0.609 41.407 40.800 -0.005 0.000 1.175 171 D HN 0.136 nan 8.370 nan 0.000 0.584 172 E N 0.149 120.350 120.200 0.003 0.000 2.065 172 E HA -0.303 4.032 4.350 -0.025 0.000 0.201 172 E C 1.476 178.112 176.600 0.060 0.000 1.016 172 E CA 1.552 57.965 56.400 0.022 0.000 0.818 172 E CB -0.085 29.632 29.700 0.028 0.000 0.749 172 E HN 0.670 nan 8.360 nan 0.000 0.453 173 E N -0.712 119.516 120.200 0.047 0.000 2.038 173 E HA -0.189 4.146 4.350 -0.025 0.000 0.195 173 E C 2.100 178.729 176.600 0.048 0.000 1.000 173 E CA 2.260 58.688 56.400 0.046 0.000 0.803 173 E CB -0.139 29.570 29.700 0.014 0.000 0.750 173 E HN 0.437 nan 8.360 nan 0.000 0.448 174 T N -0.404 114.167 114.554 0.028 0.000 2.821 174 T HA -0.155 4.180 4.350 -0.025 0.000 0.267 174 T C 1.955 176.674 174.700 0.031 0.000 1.046 174 T CA 1.081 63.195 62.100 0.023 0.000 1.139 174 T CB -0.231 68.643 68.868 0.010 0.000 0.871 174 T HN 0.131 nan 8.240 nan 0.000 0.454 175 L N 0.679 121.918 121.223 0.027 0.000 2.027 175 L HA 0.113 4.438 4.340 -0.025 0.000 0.206 175 L C 2.459 179.352 176.870 0.037 0.000 1.074 175 L CA 2.041 56.888 54.840 0.011 0.000 0.745 175 L CB -1.194 40.851 42.059 -0.023 0.000 0.898 175 L HN 0.462 nan 8.230 nan 0.000 0.433 176 H N -1.220 117.834 119.070 -0.026 0.000 2.319 176 H HA -0.222 4.319 4.556 -0.025 0.000 0.297 176 H C 2.136 177.452 175.328 -0.020 0.000 1.097 176 H CA 1.506 57.538 56.048 -0.026 0.000 1.285 176 H CB 0.306 30.053 29.762 -0.024 0.000 1.368 176 H HN 0.380 nan 8.280 nan 0.000 0.495 177 E N 0.858 121.146 120.200 0.146 0.000 2.058 177 E HA -0.196 4.139 4.350 -0.025 0.000 0.194 177 E C 2.369 179.005 176.600 0.059 0.000 0.997 177 E CA 1.312 57.753 56.400 0.069 0.000 0.801 177 E CB -0.258 29.459 29.700 0.027 0.000 0.746 177 E HN 0.357 nan 8.360 nan 0.000 0.450 178 R N -0.186 120.342 120.500 0.047 0.000 2.103 178 R HA -0.124 4.201 4.340 -0.025 0.000 0.242 178 R C 2.490 178.810 176.300 0.034 0.000 1.142 178 R CA 1.862 57.980 56.100 0.031 0.000 0.960 178 R CB -0.394 29.917 30.300 0.019 0.000 0.858 178 R HN 0.266 nan 8.270 nan 0.000 0.439 179 I N 0.452 121.045 120.570 0.038 0.000 2.315 179 I HA -0.237 3.918 4.170 -0.025 0.000 0.248 179 I C 2.126 178.277 176.117 0.056 0.000 1.117 179 I CA 1.258 62.573 61.300 0.026 0.000 1.404 179 I CB -0.186 37.792 38.000 -0.037 0.000 1.071 179 I HN 0.146 nan 8.210 nan 0.000 0.419 180 K N 0.470 120.932 120.400 0.103 0.000 2.103 180 K HA -0.139 4.166 4.320 -0.025 0.000 0.207 180 K C 2.101 178.728 176.600 0.046 0.000 1.048 180 K CA 1.191 57.529 56.287 0.084 0.000 0.930 180 K CB -0.252 32.292 32.500 0.074 0.000 0.716 180 K HN 0.149 nan 8.250 nan 0.000 0.444 181 V N 1.203 121.139 119.914 0.037 0.000 2.287 181 V HA -0.283 3.822 4.120 -0.025 0.000 0.248 181 V C 2.143 178.253 176.094 0.026 0.000 1.053 181 V CA 2.201 64.516 62.300 0.025 0.000 1.027 181 V CB -0.614 31.222 31.823 0.021 0.000 0.646 181 V HN 0.404 nan 8.190 nan 0.000 0.447 182 T N -0.945 113.627 114.554 0.030 0.000 2.857 182 T HA -0.148 4.187 4.350 -0.025 0.000 0.266 182 T C 1.816 176.537 174.700 0.036 0.000 1.048 182 T CA 1.334 63.452 62.100 0.031 0.000 1.139 182 T CB -0.171 68.715 68.868 0.030 0.000 0.874 182 T HN 0.573 nan 8.240 nan 0.000 0.455 183 E N 0.909 121.133 120.200 0.040 0.000 2.051 183 E HA -0.115 4.219 4.350 -0.025 0.000 0.192 183 E C 2.578 179.202 176.600 0.040 0.000 0.991 183 E CA 0.883 57.310 56.400 0.046 0.000 0.799 183 E CB -0.052 29.679 29.700 0.053 0.000 0.748 183 E HN 0.390 nan 8.360 nan 0.000 0.449 184 R N 0.411 120.930 120.500 0.031 0.000 2.083 184 R HA -0.098 4.227 4.340 -0.025 0.000 0.237 184 R C 2.469 178.784 176.300 0.025 0.000 1.137 184 R CA 1.166 57.279 56.100 0.021 0.000 0.951 184 R CB -0.226 30.080 30.300 0.010 0.000 0.851 184 R HN 0.086 nan 8.270 nan 0.000 0.434 185 R N 0.345 120.862 120.500 0.028 0.000 2.073 185 R HA -0.126 4.199 4.340 -0.025 0.000 0.234 185 R C 2.344 178.672 176.300 0.047 0.000 1.134 185 R CA 1.118 57.239 56.100 0.035 0.000 0.952 185 R CB -0.463 29.857 30.300 0.032 0.000 0.850 185 R HN 0.108 nan 8.270 nan 0.000 0.433 186 L N 0.974 122.225 121.223 0.046 0.000 2.046 186 L HA -0.157 4.168 4.340 -0.025 0.000 0.208 186 L C 2.163 179.068 176.870 0.058 0.000 1.077 186 L CA 1.351 56.222 54.840 0.051 0.000 0.747 186 L CB -0.475 41.615 42.059 0.052 0.000 0.896 186 L HN 0.126 nan 8.230 nan 0.000 0.432 187 L N -1.479 119.776 121.223 0.054 0.000 2.017 187 L HA -0.143 4.182 4.340 -0.025 0.000 0.208 187 L C 2.332 179.250 176.870 0.081 0.000 1.073 187 L CA 1.779 56.653 54.840 0.056 0.000 0.745 187 L CB -0.675 41.409 42.059 0.042 0.000 0.894 187 L HN 0.063 nan 8.230 nan 0.000 0.432 188 V N 0.178 120.143 119.914 0.084 0.000 2.407 188 V HA -0.262 3.843 4.120 -0.025 0.000 0.248 188 V C 2.777 178.994 176.094 0.205 0.000 1.055 188 V CA 1.580 63.964 62.300 0.141 0.000 1.049 188 V CB -1.215 30.650 31.823 0.070 0.000 0.662 188 V HN 0.631 nan 8.190 nan 0.000 0.455 189 A N -0.231 122.665 122.820 0.126 0.000 1.929 189 A HA 0.001 4.306 4.320 -0.025 0.000 0.216 189 A C 2.395 180.026 177.584 0.077 0.000 1.176 189 A CA 1.761 53.860 52.037 0.104 0.000 0.628 189 A CB -0.623 18.420 19.000 0.073 0.000 0.816 189 A HN 0.536 nan 8.150 nan 0.000 0.444 190 A N -0.520 122.343 122.820 0.071 0.000 1.898 190 A HA 0.051 4.356 4.320 -0.025 0.000 0.216 190 A C 2.202 179.811 177.584 0.041 0.000 1.181 190 A CA 1.600 53.667 52.037 0.051 0.000 0.620 190 A CB -0.894 18.133 19.000 0.046 0.000 0.819 190 A HN 0.339 nan 8.150 nan 0.000 0.442 191 V N 0.020 119.972 119.914 0.063 0.000 2.287 191 V HA -0.295 3.810 4.120 -0.025 0.000 0.248 191 V C 3.073 179.150 176.094 -0.028 0.000 1.053 191 V CA 2.089 64.421 62.300 0.054 0.000 1.027 191 V CB -1.238 30.673 31.823 0.147 0.000 0.646 191 V HN 0.619 nan 8.190 nan 0.000 0.447 192 A N -0.175 122.596 122.820 -0.082 0.000 1.902 192 A HA -0.121 4.184 4.320 -0.025 0.000 0.217 192 A C 2.414 179.910 177.584 -0.146 0.000 1.181 192 A CA 2.170 54.020 52.037 -0.312 0.000 0.623 192 A CB -0.807 17.971 19.000 -0.371 0.000 0.818 192 A HN 0.586 nan 8.150 nan 0.000 0.443 193 A N -0.771 122.036 122.820 -0.021 0.000 1.898 193 A HA 0.004 4.309 4.320 -0.025 0.000 0.216 193 A C 2.106 179.736 177.584 0.076 0.000 1.181 193 A CA 1.682 53.773 52.037 0.091 0.000 0.620 193 A CB -0.557 18.507 19.000 0.107 0.000 0.819 193 A HN 0.598 nan 8.150 nan 0.000 0.442 194 L N -0.290 120.945 121.223 0.020 0.000 2.093 194 L HA -0.023 4.302 4.340 -0.025 0.000 0.208 194 L C 2.659 179.514 176.870 -0.026 0.000 1.085 194 L CA 2.019 56.864 54.840 0.009 0.000 0.755 194 L CB -0.819 41.239 42.059 -0.001 0.000 0.904 194 L HN 0.345 nan 8.230 nan 0.000 0.435 195 A N -1.863 120.915 122.820 -0.070 0.000 1.898 195 A HA -0.172 4.133 4.320 -0.025 0.000 0.216 195 A C 2.269 179.770 177.584 -0.139 0.000 1.181 195 A CA 2.197 54.173 52.037 -0.102 0.000 0.620 195 A CB -1.070 17.843 19.000 -0.146 0.000 0.819 195 A HN 0.468 nan 8.150 nan 0.000 0.442 196 T N -1.217 113.213 114.554 -0.206 0.000 2.812 196 T HA -0.053 4.282 4.350 -0.025 0.000 0.264 196 T C 1.603 176.042 174.700 -0.436 0.000 1.042 196 T CA 1.490 63.364 62.100 -0.376 0.000 1.140 196 T CB -0.261 68.278 68.868 -0.548 0.000 0.870 196 T HN 0.635 nan 8.240 nan 0.000 0.445 197 H N -0.600 118.443 119.070 -0.045 0.000 2.885 197 H HA 0.389 4.930 4.556 -0.025 0.000 0.260 197 H C 1.585 176.896 175.328 -0.029 0.000 0.985 197 H CA 0.530 56.559 56.048 -0.033 0.000 1.210 197 H CB 0.318 30.063 29.762 -0.028 0.000 1.466 197 H HN 0.485 nan 8.280 nan 0.000 0.493 198 G N 1.190 110.022 108.800 0.052 0.000 2.645 198 G HA2 -0.230 3.714 3.960 -0.025 0.000 0.239 198 G HA3 -0.230 3.714 3.960 -0.025 0.000 0.239 198 G C -0.683 174.238 174.900 0.035 0.000 1.331 198 G CA 0.019 45.134 45.100 0.025 0.000 0.890 198 G HN 0.414 nan 8.290 nan 0.000 0.572 199 V N -0.492 119.429 119.914 0.012 0.000 2.932 199 V HA 0.759 4.864 4.120 -0.025 0.000 0.307 199 V C -0.210 175.884 176.094 0.001 0.000 1.147 199 V CA 0.369 62.672 62.300 0.006 0.000 0.951 199 V CB 2.286 34.103 31.823 -0.010 0.000 1.031 199 V HN 1.543 nan 8.190 nan 0.000 0.426 200 T N 5.197 119.753 114.554 0.004 0.000 2.797 200 T HA 0.632 4.967 4.350 -0.025 0.000 0.279 200 T C -0.752 173.954 174.700 0.010 0.000 0.991 200 T CA -0.393 61.711 62.100 0.006 0.000 0.979 200 T CB 1.549 70.421 68.868 0.006 0.000 0.943 200 T HN 0.533 nan 8.240 nan 0.000 0.444 201 V N 3.975 123.900 119.914 0.018 0.000 2.357 201 V HA 0.398 4.503 4.120 -0.025 0.000 0.284 201 V C -0.193 175.919 176.094 0.031 0.000 1.018 201 V CA -0.726 61.592 62.300 0.030 0.000 0.841 201 V CB 1.492 33.345 31.823 0.049 0.000 0.991 201 V HN 0.719 nan 8.190 nan 0.000 0.437 202 V N 5.380 125.309 119.914 0.024 0.000 2.370 202 V HA 0.778 4.883 4.120 -0.025 0.000 0.283 202 V C 1.127 177.234 176.094 0.022 0.000 1.023 202 V CA 0.813 63.126 62.300 0.021 0.000 0.857 202 V CB 0.559 32.389 31.823 0.013 0.000 0.985 202 V HN 1.165 nan 8.190 nan 0.000 0.443 203 G N 5.690 114.504 108.800 0.023 0.000 2.620 203 G HA2 -0.321 3.624 3.960 -0.025 0.000 0.315 203 G HA3 -0.321 3.624 3.960 -0.025 0.000 0.315 203 G C 0.907 175.826 174.900 0.032 0.000 1.179 203 G CA 0.841 45.954 45.100 0.022 0.000 0.971 203 G HN 0.601 nan 8.290 nan 0.000 0.544 204 R N 0.738 121.254 120.500 0.027 0.000 2.365 204 R HA 0.218 4.543 4.340 -0.025 0.000 0.223 204 R C 0.228 176.548 176.300 0.034 0.000 0.899 204 R CA 0.672 56.792 56.100 0.034 0.000 1.059 204 R CB 0.409 30.720 30.300 0.018 0.000 1.086 204 R HN 0.437 nan 8.270 nan 0.000 0.522 205 T N 1.214 115.784 114.554 0.026 0.000 2.743 205 T HA 0.443 4.778 4.350 -0.025 0.000 0.293 205 T C -0.281 174.433 174.700 0.023 0.000 0.945 205 T CA -0.292 61.820 62.100 0.021 0.000 1.030 205 T CB 1.660 70.535 68.868 0.013 0.000 0.912 205 T HN 0.096 nan 8.240 nan 0.000 0.483 206 A N 3.477 126.312 122.820 0.024 0.000 2.305 206 A HA 0.720 5.025 4.320 -0.025 0.000 0.322 206 A C 0.222 177.811 177.584 0.009 0.000 1.187 206 A CA -0.686 51.363 52.037 0.019 0.000 0.825 206 A CB 0.687 19.701 19.000 0.024 0.000 1.164 206 A HN 0.716 nan 8.150 nan 0.000 0.498 207 T N 3.264 117.819 114.554 0.002 0.000 2.848 207 T HA 0.610 4.945 4.350 -0.025 0.000 0.285 207 T C -0.047 174.645 174.700 -0.013 0.000 0.995 207 T CA -0.270 61.824 62.100 -0.010 0.000 0.970 207 T CB 1.148 70.006 68.868 -0.016 0.000 0.976 207 T HN 0.651 nan 8.240 nan 0.000 0.441 208 M N 0.000 119.583 119.600 -0.028 0.000 2.572 208 M HA 0.000 4.465 4.480 -0.025 0.000 0.227 208 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 208 M CB 0.000 32.606 32.600 0.010 0.000 1.302 208 M HN 0.000 nan 8.290 nan 0.000 0.411