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 2hhn_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.913 176.870 0.072 0.000 1.165 1 L CA 0.000 54.879 54.840 0.064 0.000 0.813 1 L CB 0.000 42.106 42.059 0.079 0.000 0.961 2 P HA 0.154 nan 4.420 nan 0.000 0.269 2 P C -0.246 177.131 177.300 0.128 0.000 1.215 2 P CA -0.263 62.869 63.100 0.053 0.000 0.780 2 P CB 0.687 32.372 31.700 -0.024 0.000 0.898 3 D N -0.726 119.705 120.400 0.053 0.000 2.224 3 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 3 D C 0.032 176.387 176.300 0.091 0.000 0.965 3 D CA 1.259 55.300 54.000 0.067 0.000 0.852 3 D CB 0.174 40.969 40.800 -0.008 0.000 0.947 3 D HN 0.248 nan 8.370 nan 0.000 0.494 4 S N -0.788 114.859 115.700 -0.088 0.000 2.546 4 S HA 0.587 5.056 4.470 -0.001 0.000 0.274 4 S C -0.705 173.570 174.600 -0.541 0.000 1.121 4 S CA -0.797 57.204 58.200 -0.331 0.000 0.887 4 S CB 3.130 66.207 63.200 -0.204 0.000 1.094 4 S HN -0.189 nan 8.310 nan 0.000 0.474 5 V N 1.947 121.363 119.914 -0.830 0.000 2.841 5 V HA 0.629 4.749 4.120 -0.001 0.000 0.310 5 V C -1.450 174.409 176.094 -0.392 0.000 1.090 5 V CA -0.621 61.291 62.300 -0.647 0.000 0.930 5 V CB 2.217 33.580 31.823 -0.768 0.000 1.014 5 V HN 0.916 nan 8.190 nan 0.000 0.425 6 D N 2.198 122.409 120.400 -0.315 0.000 2.386 6 D HA 0.270 4.909 4.640 -0.001 0.000 0.247 6 D C 0.033 176.245 176.300 -0.147 0.000 1.336 6 D CA -0.449 53.471 54.000 -0.135 0.000 0.976 6 D CB 1.138 41.883 40.800 -0.091 0.000 1.257 6 D HN 0.480 nan 8.370 nan 0.000 0.570 7 W N 2.601 123.893 121.300 -0.013 0.000 2.468 7 W HA 0.013 4.672 4.660 -0.001 0.000 0.262 7 W C 2.103 178.627 176.519 0.008 0.000 1.241 7 W CA 0.170 57.517 57.345 0.004 0.000 1.232 7 W CB 0.134 29.613 29.460 0.033 0.000 1.124 7 W HN 0.322 nan 8.180 nan 0.000 0.597 8 R N 0.231 120.830 120.500 0.165 0.000 2.115 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.230 8 R C 1.644 177.969 176.300 0.041 0.000 1.111 8 R CA 1.373 57.530 56.100 0.095 0.000 0.976 8 R CB -0.406 29.901 30.300 0.011 0.000 0.870 8 R HN 0.327 nan 8.270 nan 0.000 0.445 9 E N 0.670 120.862 120.200 -0.014 0.000 2.268 9 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 9 E C 1.027 177.607 176.600 -0.033 0.000 0.995 9 E CA 0.880 57.252 56.400 -0.046 0.000 0.836 9 E CB 0.165 29.806 29.700 -0.098 0.000 0.763 9 E HN 0.319 nan 8.360 nan 0.000 0.491 10 K N -0.537 119.860 120.400 -0.004 0.000 2.372 10 K HA 0.152 4.471 4.320 -0.001 0.000 0.200 10 K C 0.765 177.430 176.600 0.109 0.000 1.022 10 K CA 0.410 56.713 56.287 0.026 0.000 1.125 10 K CB 1.107 33.595 32.500 -0.020 0.000 0.855 10 K HN 0.140 nan 8.250 nan 0.000 0.524 11 G N 1.031 109.893 108.800 0.103 0.000 2.176 11 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 11 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 11 G C 0.542 175.520 174.900 0.131 0.000 1.024 11 G CA 0.206 45.366 45.100 0.100 0.000 0.755 11 G HN 0.429 nan 8.290 nan 0.000 0.507 12 C N -0.108 119.306 119.300 0.190 0.000 3.104 12 C HA 0.563 5.022 4.460 -0.001 0.000 0.284 12 C C 0.926 176.002 174.990 0.143 0.000 1.326 12 C CA -0.019 59.110 59.018 0.185 0.000 1.725 12 C CB -0.349 27.574 27.740 0.305 0.000 2.156 12 C HN 0.416 nan 8.230 nan 0.000 0.638 13 V N 1.621 121.627 119.914 0.153 0.000 2.531 13 V HA 0.437 4.557 4.120 -0.001 0.000 0.301 13 V C 0.472 176.647 176.094 0.135 0.000 1.034 13 V CA -0.284 62.107 62.300 0.153 0.000 0.865 13 V CB 1.868 33.821 31.823 0.216 0.000 0.995 13 V HN 0.436 nan 8.190 nan 0.000 0.424 14 T N 1.072 115.695 114.554 0.114 0.000 2.788 14 T HA 0.382 4.732 4.350 -0.001 0.000 0.280 14 T C 0.188 174.956 174.700 0.113 0.000 0.984 14 T CA -0.627 61.532 62.100 0.098 0.000 0.972 14 T CB 0.798 69.713 68.868 0.078 0.000 1.039 14 T HN 0.567 nan 8.240 nan 0.000 0.530 15 E N 0.409 120.667 120.200 0.097 0.000 2.467 15 E HA 0.075 4.425 4.350 -0.001 0.000 0.264 15 E C -0.044 176.599 176.600 0.071 0.000 1.020 15 E CA 0.060 56.522 56.400 0.102 0.000 0.945 15 E CB 0.622 30.376 29.700 0.091 0.000 0.942 15 E HN 0.477 nan 8.360 nan 0.000 0.449 16 V N 4.775 124.734 119.914 0.076 0.000 2.655 16 V HA -0.059 4.060 4.120 -0.001 0.000 0.300 16 V C 0.742 176.807 176.094 -0.048 0.000 1.044 16 V CA 0.437 62.721 62.300 -0.027 0.000 1.095 16 V CB 0.519 32.331 31.823 -0.019 0.000 0.952 16 V HN 0.427 nan 8.190 nan 0.000 0.485 17 K N 3.471 123.741 120.400 -0.217 0.000 2.139 17 K HA 0.428 4.747 4.320 -0.001 0.000 0.243 17 K C -0.900 175.477 176.600 -0.372 0.000 0.983 17 K CA -0.743 55.342 56.287 -0.336 0.000 0.890 17 K CB 1.658 33.766 32.500 -0.654 0.000 1.090 17 K HN 0.605 nan 8.250 nan 0.000 0.445 18 Y N 2.322 122.378 120.300 -0.407 0.000 2.388 18 Y HA 0.072 4.621 4.550 -0.001 0.000 0.328 18 Y C 1.319 177.104 175.900 -0.193 0.000 0.963 18 Y CA -0.336 57.617 58.100 -0.246 0.000 1.240 18 Y CB 0.997 39.383 38.460 -0.124 0.000 1.118 18 Y HN 0.616 nan 8.280 nan 0.000 0.484 19 Q N 4.455 123.922 119.800 -0.555 0.000 2.297 19 Q HA 0.232 4.571 4.340 -0.001 0.000 0.204 19 Q C 1.222 177.157 176.000 -0.109 0.000 0.962 19 Q CA 0.795 56.492 55.803 -0.175 0.000 0.879 19 Q CB 0.089 28.828 28.738 0.001 0.000 0.947 19 Q HN 0.930 nan 8.270 nan 0.000 0.462 20 G N 1.681 109.998 108.800 -0.806 0.000 2.566 20 G HA2 -0.445 3.514 3.960 -0.001 0.000 0.280 20 G HA3 -0.445 3.514 3.960 -0.001 0.000 0.280 20 G C 0.633 175.388 174.900 -0.241 0.000 1.225 20 G CA 1.087 45.844 45.100 -0.571 0.000 0.966 20 G HN 0.791 nan 8.290 nan 0.000 0.560 21 S N -1.310 114.336 115.700 -0.090 0.000 2.607 21 S HA 0.270 4.739 4.470 -0.001 0.000 0.224 21 S C 1.135 175.727 174.600 -0.015 0.000 0.969 21 S CA 1.084 59.250 58.200 -0.057 0.000 0.927 21 S CB -0.445 62.737 63.200 -0.029 0.000 0.772 21 S HN 1.660 nan 8.310 nan 0.000 0.533 22 c N 2.523 121.140 118.600 0.028 0.000 2.319 22 c HA 0.773 5.343 4.570 -0.001 0.000 0.335 22 c C 1.287 175.458 174.090 0.134 0.000 1.274 22 c CA -0.581 55.797 56.329 0.082 0.000 1.806 22 c CB -0.251 42.320 42.510 0.102 0.000 2.329 22 c HN 0.540 nan 8.230 nan 0.000 0.524 23 G N 4.532 113.414 108.800 0.136 0.000 3.316 23 G HA2 0.432 4.391 3.960 -0.001 0.000 0.255 23 G HA3 0.432 4.391 3.960 -0.001 0.000 0.255 23 G C 0.709 175.763 174.900 0.256 0.000 0.880 23 G CA 0.431 45.642 45.100 0.185 0.000 1.956 23 G HN 1.302 nan 8.290 nan 0.000 0.634 24 A N 0.179 123.097 122.820 0.163 0.000 2.460 24 A HA 0.203 4.522 4.320 -0.001 0.000 0.258 24 A C 2.259 179.691 177.584 -0.254 0.000 1.300 24 A CA 0.592 52.534 52.037 -0.158 0.000 0.913 24 A CB -0.796 18.114 19.000 -0.151 0.000 1.031 24 A HN 0.956 nan 8.150 nan 0.000 0.512 25 C N -0.800 118.525 119.300 0.042 0.000 2.391 25 C HA -0.204 4.255 4.460 -0.001 0.000 0.276 25 C C 2.534 177.427 174.990 -0.161 0.000 1.217 25 C CA 1.015 60.014 59.018 -0.032 0.000 1.766 25 C CB -1.967 25.680 27.740 -0.154 0.000 2.046 25 C HN 0.863 nan 8.230 nan 0.000 0.475 26 W N 2.576 123.769 121.300 -0.179 0.000 2.342 26 W HA 0.005 4.664 4.660 -0.001 0.000 0.297 26 W C 2.228 178.595 176.519 -0.253 0.000 1.213 26 W CA 1.504 58.711 57.345 -0.231 0.000 1.251 26 W CB -1.564 27.741 29.460 -0.258 0.000 1.136 26 W HN 0.499 nan 8.180 nan 0.000 0.526 27 A N 0.827 122.849 122.820 -1.329 0.000 1.897 27 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 27 A C 1.876 178.990 177.584 -0.784 0.000 1.181 27 A CA 1.369 52.621 52.037 -1.307 0.000 0.620 27 A CB -1.356 16.600 19.000 -1.739 0.000 0.821 27 A HN 0.177 nan 8.150 nan 0.000 0.443 28 F N 0.315 119.947 119.950 -0.531 0.000 2.134 28 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 28 F C 2.967 178.611 175.800 -0.261 0.000 1.097 28 F CA 1.422 59.201 58.000 -0.368 0.000 1.264 28 F CB -0.677 38.105 39.000 -0.363 0.000 1.001 28 F HN 0.269 nan 8.300 nan 0.000 0.479 29 S N -0.058 115.589 115.700 -0.089 0.000 2.359 29 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 29 S C 2.337 176.918 174.600 -0.033 0.000 1.035 29 S CA 1.330 59.487 58.200 -0.072 0.000 1.018 29 S CB -0.628 62.512 63.200 -0.100 0.000 0.876 29 S HN 0.299 nan 8.310 nan 0.000 0.448 30 A N 1.400 124.141 122.820 -0.132 0.000 1.858 30 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 30 A C 2.508 180.158 177.584 0.109 0.000 1.190 30 A CA 2.170 54.147 52.037 -0.100 0.000 0.617 30 A CB -1.395 17.341 19.000 -0.441 0.000 0.827 30 A HN 1.042 nan 8.150 nan 0.000 0.443 31 V N -1.610 118.279 119.914 -0.042 0.000 2.407 31 V HA -0.052 4.067 4.120 -0.001 0.000 0.248 31 V C 2.339 178.459 176.094 0.043 0.000 1.055 31 V CA 2.108 64.406 62.300 -0.003 0.000 1.049 31 V CB -1.799 29.971 31.823 -0.089 0.000 0.662 31 V HN 0.426 nan 8.190 nan 0.000 0.455 32 G N 0.020 108.845 108.800 0.041 0.000 2.418 32 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 32 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 32 G C 1.730 176.655 174.900 0.043 0.000 1.158 32 G CA 1.220 46.347 45.100 0.046 0.000 0.771 32 G HN 0.898 nan 8.290 nan 0.000 0.545 33 A N 0.224 123.095 122.820 0.084 0.000 1.930 33 A HA 0.111 4.430 4.320 -0.001 0.000 0.217 33 A C 2.317 179.907 177.584 0.009 0.000 1.175 33 A CA 1.531 53.602 52.037 0.057 0.000 0.627 33 A CB -0.366 18.739 19.000 0.175 0.000 0.815 33 A HN 0.386 nan 8.150 nan 0.000 0.443 34 L N 0.037 121.300 121.223 0.067 0.000 2.156 34 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 34 L C 2.108 178.984 176.870 0.009 0.000 1.095 34 L CA 1.972 56.826 54.840 0.024 0.000 0.770 34 L CB -0.578 41.529 42.059 0.079 0.000 0.914 34 L HN 0.502 nan 8.230 nan 0.000 0.439 35 E N -0.524 119.689 120.200 0.021 0.000 2.085 35 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 35 E C 2.189 178.790 176.600 0.002 0.000 0.994 35 E CA 1.274 57.687 56.400 0.022 0.000 0.801 35 E CB -0.292 29.429 29.700 0.036 0.000 0.743 35 E HN 0.636 nan 8.360 nan 0.000 0.453 36 A N 1.072 123.869 122.820 -0.039 0.000 1.902 36 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 36 A C 2.105 179.632 177.584 -0.094 0.000 1.181 36 A CA 1.148 53.130 52.037 -0.092 0.000 0.623 36 A CB -0.263 18.593 19.000 -0.241 0.000 0.818 36 A HN 0.101 nan 8.150 nan 0.000 0.443 37 Q N -0.869 118.874 119.800 -0.094 0.000 2.119 37 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 37 Q C 2.074 178.062 176.000 -0.020 0.000 0.972 37 Q CA 1.283 57.046 55.803 -0.068 0.000 0.847 37 Q CB -0.646 28.056 28.738 -0.061 0.000 0.903 37 Q HN 0.596 nan 8.270 nan 0.000 0.433 38 L N 1.321 122.541 121.223 -0.005 0.000 2.046 38 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 38 L C 2.259 179.145 176.870 0.026 0.000 1.077 38 L CA 1.888 56.738 54.840 0.016 0.000 0.747 38 L CB -0.492 41.583 42.059 0.027 0.000 0.896 38 L HN -0.002 nan 8.230 nan 0.000 0.432 39 K N -0.168 120.250 120.400 0.029 0.000 2.026 39 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 39 K C 1.985 178.616 176.600 0.052 0.000 1.048 39 K CA 1.893 58.208 56.287 0.047 0.000 0.929 39 K CB -0.661 31.877 32.500 0.063 0.000 0.713 39 K HN 0.433 nan 8.250 nan 0.000 0.439 40 L N 0.526 121.776 121.223 0.046 0.000 2.079 40 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 40 L C 2.686 179.582 176.870 0.044 0.000 1.081 40 L CA 1.616 56.491 54.840 0.058 0.000 0.752 40 L CB -0.404 41.682 42.059 0.045 0.000 0.896 40 L HN 0.276 nan 8.230 nan 0.000 0.433 41 K N -0.379 120.040 120.400 0.031 0.000 2.098 41 K HA -0.101 4.218 4.320 -0.001 0.000 0.203 41 K C 1.906 178.524 176.600 0.031 0.000 1.051 41 K CA 1.688 57.992 56.287 0.028 0.000 0.957 41 K CB 0.197 32.709 32.500 0.021 0.000 0.738 41 K HN 0.372 nan 8.250 nan 0.000 0.447 42 T N -4.615 109.958 114.554 0.033 0.000 2.975 42 T HA 0.246 4.596 4.350 -0.001 0.000 0.257 42 T C 1.200 175.921 174.700 0.035 0.000 1.003 42 T CA 0.558 62.678 62.100 0.033 0.000 0.932 42 T CB 0.852 69.740 68.868 0.034 0.000 1.087 42 T HN 0.328 nan 8.240 nan 0.000 0.512 43 G N 1.792 110.616 108.800 0.040 0.000 2.179 43 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.260 43 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.260 43 G C -0.103 174.822 174.900 0.043 0.000 0.977 43 G CA 0.098 45.224 45.100 0.042 0.000 0.641 43 G HN 0.625 nan 8.290 nan 0.000 0.533 44 K N -0.074 120.351 120.400 0.043 0.000 2.206 44 K HA 0.654 4.974 4.320 -0.001 0.000 0.264 44 K C -0.530 176.099 176.600 0.048 0.000 0.967 44 K CA -1.094 55.220 56.287 0.043 0.000 0.844 44 K CB 2.281 34.806 32.500 0.041 0.000 1.099 44 K HN 0.226 nan 8.250 nan 0.000 0.441 45 L N 3.422 124.675 121.223 0.050 0.000 2.257 45 L HA 0.333 4.672 4.340 -0.001 0.000 0.290 45 L C -1.142 175.759 176.870 0.052 0.000 1.044 45 L CA -0.430 54.442 54.840 0.055 0.000 0.810 45 L CB 1.072 43.167 42.059 0.061 0.000 1.193 45 L HN 0.304 nan 8.230 nan 0.000 0.425 46 V N 3.851 123.796 119.914 0.052 0.000 2.623 46 V HA 0.404 4.523 4.120 -0.001 0.000 0.304 46 V C 0.064 176.190 176.094 0.053 0.000 1.054 46 V CA -0.714 61.617 62.300 0.052 0.000 0.882 46 V CB 1.955 33.809 31.823 0.052 0.000 1.002 46 V HN 0.766 nan 8.190 nan 0.000 0.424 47 S N 5.558 121.291 115.700 0.055 0.000 2.516 47 S HA 0.475 4.945 4.470 -0.001 0.000 0.282 47 S C -0.106 174.523 174.600 0.049 0.000 1.286 47 S CA -0.187 58.047 58.200 0.056 0.000 1.066 47 S CB 0.098 63.337 63.200 0.065 0.000 0.884 47 S HN 0.457 nan 8.310 nan 0.000 0.491 48 L N 2.020 123.264 121.223 0.036 0.000 2.352 48 L HA 0.442 4.781 4.340 -0.001 0.000 0.269 48 L C 0.790 177.644 176.870 -0.026 0.000 1.034 48 L CA -0.670 54.182 54.840 0.021 0.000 0.806 48 L CB 1.194 43.267 42.059 0.023 0.000 1.244 48 L HN 0.490 nan 8.230 nan 0.000 0.447 49 S N 0.705 116.379 115.700 -0.045 0.000 2.498 49 S HA 0.236 4.706 4.470 -0.001 0.000 0.314 49 S C 1.041 175.469 174.600 -0.288 0.000 1.141 49 S CA -0.134 57.984 58.200 -0.137 0.000 1.087 49 S CB 0.564 63.668 63.200 -0.160 0.000 1.178 49 S HN 0.683 nan 8.310 nan 0.000 0.533 50 A N 4.389 126.982 122.820 -0.378 0.000 1.978 50 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 50 A C 2.077 179.333 177.584 -0.547 0.000 1.170 50 A CA 1.766 53.399 52.037 -0.673 0.000 0.636 50 A CB -0.666 17.517 19.000 -1.361 0.000 0.810 50 A HN 0.750 nan 8.150 nan 0.000 0.448 51 Q N 0.383 119.968 119.800 -0.359 0.000 2.124 51 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 51 Q C 1.991 177.614 176.000 -0.627 0.000 0.977 51 Q CA 1.871 57.463 55.803 -0.351 0.000 0.850 51 Q CB -0.409 28.201 28.738 -0.213 0.000 0.901 51 Q HN 0.679 nan 8.270 nan 0.000 0.429 52 N N -0.201 117.929 118.700 -0.951 0.000 2.094 52 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 52 N C 1.550 176.820 175.510 -0.400 0.000 1.023 52 N CA 1.547 54.134 53.050 -0.772 0.000 0.857 52 N CB -0.245 37.984 38.487 -0.430 0.000 1.013 52 N HN 0.379 nan 8.380 nan 0.000 0.426 53 L N -0.263 120.711 121.223 -0.416 0.000 2.027 53 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 53 L C 2.442 179.142 176.870 -0.283 0.000 1.074 53 L CA 0.719 55.308 54.840 -0.418 0.000 0.745 53 L CB -0.589 41.166 42.059 -0.507 0.000 0.898 53 L HN -0.022 nan 8.230 nan 0.000 0.433 54 V N 0.146 119.862 119.914 -0.330 0.000 2.324 54 V HA -0.320 3.799 4.120 -0.001 0.000 0.250 54 V C 1.976 178.060 176.094 -0.016 0.000 1.060 54 V CA 2.095 64.341 62.300 -0.090 0.000 1.042 54 V CB -0.505 31.236 31.823 -0.138 0.000 0.650 54 V HN 0.467 nan 8.190 nan 0.000 0.450 55 D N -1.568 118.784 120.400 -0.080 0.000 2.249 55 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 55 D C 1.813 178.103 176.300 -0.016 0.000 0.962 55 D CA 1.235 55.236 54.000 0.002 0.000 0.860 55 D CB 0.026 40.893 40.800 0.112 0.000 0.955 55 D HN 0.517 nan 8.370 nan 0.000 0.505 56 c N -0.872 117.637 118.600 -0.152 0.000 2.937 56 c HA 0.216 4.786 4.570 -0.001 0.000 0.426 56 c C 1.372 175.156 174.090 -0.511 0.000 1.321 56 c CA -0.516 55.663 56.329 -0.250 0.000 2.082 56 c CB -0.027 42.348 42.510 -0.225 0.000 2.834 56 c HN 0.114 nan 8.230 nan 0.000 0.593 57 S N 2.153 117.435 115.700 -0.697 0.000 3.363 57 S HA 0.350 4.820 4.470 -0.001 0.000 0.267 57 S C 0.667 175.230 174.600 -0.062 0.000 1.288 57 S CA 0.157 58.028 58.200 -0.548 0.000 0.948 57 S CB -0.518 62.330 63.200 -0.586 0.000 1.397 57 S HN 0.715 nan 8.310 nan 0.000 0.493 58 T N 1.882 116.479 114.554 0.071 0.000 2.121 58 T HA 0.414 4.764 4.350 -0.001 0.000 0.197 58 T C 1.089 175.825 174.700 0.059 0.000 0.822 58 T CA -0.336 61.789 62.100 0.042 0.000 1.195 58 T CB -0.421 68.463 68.868 0.027 0.000 3.009 58 T HN 0.274 nan 8.240 nan 0.000 0.449 59 E N 0.916 121.128 120.200 0.021 0.000 2.118 59 E HA -0.068 4.281 4.350 -0.001 0.000 0.195 59 E C 2.053 178.626 176.600 -0.045 0.000 0.992 59 E CA 1.155 57.545 56.400 -0.016 0.000 0.804 59 E CB -0.285 29.403 29.700 -0.020 0.000 0.741 59 E HN 0.652 nan 8.360 nan 0.000 0.458 60 K N -0.303 120.058 120.400 -0.065 0.000 2.281 60 K HA -0.160 4.160 4.320 -0.001 0.000 0.203 60 K C 0.575 176.887 176.600 -0.479 0.000 1.046 60 K CA 1.119 57.251 56.287 -0.258 0.000 0.938 60 K CB -0.002 32.316 32.500 -0.303 0.000 0.737 60 K HN 0.231 nan 8.250 nan 0.000 0.458 61 Y N -0.589 119.701 120.300 -0.016 0.000 2.555 61 Y HA 0.257 4.807 4.550 -0.001 0.000 0.259 61 Y C 1.166 177.054 175.900 -0.021 0.000 1.179 61 Y CA 0.155 58.245 58.100 -0.017 0.000 1.230 61 Y CB 1.076 39.529 38.460 -0.011 0.000 1.146 61 Y HN 0.254 nan 8.280 nan 0.000 0.526 62 G N 0.579 109.398 108.800 0.031 0.000 2.166 62 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 62 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 62 G C -0.035 174.863 174.900 -0.003 0.000 0.986 62 G CA 0.145 45.282 45.100 0.062 0.000 0.683 62 G HN 0.306 nan 8.290 nan 0.000 0.527 63 N N -0.189 118.431 118.700 -0.133 0.000 2.472 63 N HA 0.592 5.332 4.740 -0.001 0.000 0.289 63 N C 0.628 175.956 175.510 -0.303 0.000 1.156 63 N CA -0.397 52.392 53.050 -0.434 0.000 0.940 63 N CB 1.140 39.227 38.487 -0.668 0.000 1.200 63 N HN 0.269 nan 8.380 nan 0.000 0.511 64 K N 0.321 120.498 120.400 -0.372 0.000 2.706 64 K HA 0.263 4.583 4.320 -0.001 0.000 0.203 64 K C 0.757 177.317 176.600 -0.067 0.000 1.102 64 K CA -0.310 55.867 56.287 -0.183 0.000 1.058 64 K CB 0.613 33.000 32.500 -0.188 0.000 0.779 64 K HN 0.804 nan 8.250 nan 0.000 0.483 65 G N 1.334 110.161 108.800 0.045 0.000 2.629 65 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.313 65 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.313 65 G C 1.052 176.122 174.900 0.285 0.000 1.217 65 G CA 0.489 45.731 45.100 0.237 0.000 0.994 65 G HN 0.356 nan 8.290 nan 0.000 0.549 66 c N 1.570 120.259 118.600 0.148 0.000 2.466 66 c HA 0.138 4.707 4.570 -0.001 0.000 0.283 66 c C 2.045 176.197 174.090 0.102 0.000 1.472 66 c CA 0.982 57.390 56.329 0.132 0.000 1.765 66 c CB -1.324 41.224 42.510 0.064 0.000 1.724 66 c HN 0.549 nan 8.230 nan 0.000 0.560 67 N N 0.627 119.357 118.700 0.050 0.000 2.251 67 N HA 0.292 5.032 4.740 -0.001 0.000 0.217 67 N C 0.666 176.127 175.510 -0.082 0.000 1.124 67 N CA 0.840 53.883 53.050 -0.012 0.000 0.843 67 N CB 0.507 38.968 38.487 -0.043 0.000 1.024 67 N HN 0.620 nan 8.380 nan 0.000 0.501 68 G N -1.293 107.469 108.800 -0.064 0.000 2.570 68 G HA2 0.312 4.271 3.960 -0.001 0.000 0.686 68 G HA3 0.312 4.271 3.960 -0.001 0.000 0.686 68 G C -0.428 173.864 174.900 -1.013 0.000 1.257 68 G CA -0.598 44.310 45.100 -0.319 0.000 0.846 68 G HN 0.482 nan 8.290 nan 0.000 0.627 69 G N -1.481 106.359 108.800 -1.599 0.000 2.428 69 G HA2 0.746 4.705 3.960 -0.001 0.000 0.304 69 G HA3 0.746 4.705 3.960 -0.001 0.000 0.304 69 G C -1.752 172.293 174.900 -1.424 0.000 1.303 69 G CA -0.482 43.387 45.100 -2.052 0.000 0.825 69 G HN 1.150 nan 8.290 nan 0.000 0.484 70 F N 0.192 119.736 119.950 -0.676 0.000 2.507 70 F HA 0.548 5.075 4.527 -0.001 0.000 0.325 70 F C 1.401 177.086 175.800 -0.191 0.000 1.116 70 F CA -0.819 56.993 58.000 -0.313 0.000 0.930 70 F CB 2.335 41.162 39.000 -0.289 0.000 1.146 70 F HN 0.310 nan 8.300 nan 0.000 0.447 71 M N 0.567 120.156 119.600 -0.018 0.000 2.117 71 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 71 M C 2.287 178.147 176.300 -0.733 0.000 1.065 71 M CA 2.213 57.299 55.300 -0.356 0.000 1.114 71 M CB -0.684 31.736 32.600 -0.301 0.000 1.361 71 M HN 0.803 nan 8.290 nan 0.000 0.408 72 T N -2.654 111.664 114.554 -0.393 0.000 2.746 72 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 72 T C 1.865 176.247 174.700 -0.529 0.000 1.039 72 T CA 1.876 63.662 62.100 -0.524 0.000 1.142 72 T CB -1.304 67.391 68.868 -0.288 0.000 0.866 72 T HN 0.556 nan 8.240 nan 0.000 0.444 73 T N -0.035 114.388 114.554 -0.219 0.000 2.985 73 T HA 0.352 4.701 4.350 -0.001 0.000 0.266 73 T C 2.302 176.963 174.700 -0.065 0.000 1.076 73 T CA 0.797 62.881 62.100 -0.027 0.000 1.135 73 T CB -0.682 68.259 68.868 0.123 0.000 0.890 73 T HN 0.500 nan 8.240 nan 0.000 0.480 74 A N 1.427 124.159 122.820 -0.148 0.000 1.883 74 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 74 A C 1.963 179.476 177.584 -0.118 0.000 1.186 74 A CA 1.461 53.417 52.037 -0.135 0.000 0.624 74 A CB -1.154 17.780 19.000 -0.109 0.000 0.822 74 A HN 0.489 nan 8.150 nan 0.000 0.444 75 F N -0.241 119.623 119.950 -0.144 0.000 2.126 75 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 75 F C 2.544 178.298 175.800 -0.078 0.000 1.096 75 F CA 1.600 59.514 58.000 -0.144 0.000 1.255 75 F CB -1.105 37.736 39.000 -0.264 0.000 0.997 75 F HN 0.294 nan 8.300 nan 0.000 0.479 76 Q N -0.464 119.389 119.800 0.088 0.000 2.119 76 Q HA -0.233 4.107 4.340 -0.001 0.000 0.201 76 Q C 2.142 178.197 176.000 0.091 0.000 0.972 76 Q CA 1.563 57.492 55.803 0.210 0.000 0.847 76 Q CB -0.864 28.071 28.738 0.328 0.000 0.903 76 Q HN 0.541 nan 8.270 nan 0.000 0.433 77 Y N 0.134 120.229 120.300 -0.343 0.000 2.128 77 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 77 Y C 1.663 177.408 175.900 -0.258 0.000 1.154 77 Y CA 1.997 59.700 58.100 -0.661 0.000 1.149 77 Y CB -0.296 37.516 38.460 -1.081 0.000 0.976 77 Y HN 0.165 nan 8.280 nan 0.000 0.505 78 I N 0.041 120.445 120.570 -0.276 0.000 2.208 78 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 78 I C 2.347 178.317 176.117 -0.246 0.000 1.097 78 I CA 1.680 62.795 61.300 -0.310 0.000 1.363 78 I CB -0.469 37.518 38.000 -0.020 0.000 1.051 78 I HN 0.289 nan 8.210 nan 0.000 0.413 79 I N 0.650 121.162 120.570 -0.096 0.000 2.142 79 I HA -0.298 3.871 4.170 -0.001 0.000 0.240 79 I C 2.155 178.222 176.117 -0.083 0.000 1.078 79 I CA 1.489 62.765 61.300 -0.039 0.000 1.343 79 I CB -0.545 37.490 38.000 0.058 0.000 1.046 79 I HN 0.210 nan 8.210 nan 0.000 0.405 80 D N 0.586 120.940 120.400 -0.077 0.000 2.149 80 D HA -0.209 4.431 4.640 -0.001 0.000 0.198 80 D C 1.827 178.032 176.300 -0.159 0.000 0.990 80 D CA 1.358 55.328 54.000 -0.050 0.000 0.839 80 D CB -0.546 40.306 40.800 0.087 0.000 0.948 80 D HN 0.249 nan 8.370 nan 0.000 0.460 81 N N 0.461 118.924 118.700 -0.394 0.000 2.494 81 N HA -0.083 4.656 4.740 -0.001 0.000 0.182 81 N C -0.206 175.106 175.510 -0.329 0.000 1.076 81 N CA 0.266 53.014 53.050 -0.504 0.000 0.908 81 N CB 0.061 37.880 38.487 -1.113 0.000 0.967 81 N HN -0.021 nan 8.380 nan 0.000 0.449 82 K N -1.687 118.582 120.400 -0.218 0.000 3.088 82 K HA -0.156 4.163 4.320 -0.001 0.000 0.273 82 K C -0.096 176.466 176.600 -0.062 0.000 1.111 82 K CA 0.530 56.758 56.287 -0.098 0.000 0.803 82 K CB -1.849 30.630 32.500 -0.035 0.000 1.226 82 K HN 0.443 nan 8.250 nan 0.000 0.485 83 G N -0.009 108.700 108.800 -0.152 0.000 2.340 83 G HA2 0.465 4.425 3.960 -0.001 0.000 0.300 83 G HA3 0.465 4.425 3.960 -0.001 0.000 0.300 83 G C -1.873 172.989 174.900 -0.064 0.000 1.488 83 G CA -0.673 44.420 45.100 -0.011 0.000 0.878 83 G HN 0.126 nan 8.290 nan 0.000 0.618 84 I N 0.281 120.940 120.570 0.148 0.000 2.686 84 I HA 0.472 4.641 4.170 -0.001 0.000 0.295 84 I C -1.112 175.200 176.117 0.325 0.000 1.114 84 I CA -0.997 60.444 61.300 0.235 0.000 1.038 84 I CB 2.089 40.160 38.000 0.120 0.000 1.238 84 I HN 0.462 nan 8.210 nan 0.000 0.420 85 D N 4.233 124.869 120.400 0.394 0.000 2.344 85 D HA 0.218 4.857 4.640 -0.001 0.000 0.244 85 D C -0.067 176.343 176.300 0.184 0.000 1.134 85 D CA 0.081 54.264 54.000 0.305 0.000 0.930 85 D CB 1.457 42.492 40.800 0.391 0.000 1.175 85 D HN 0.570 nan 8.370 nan 0.000 0.437 86 S N -0.215 115.575 115.700 0.151 0.000 2.579 86 S HA -0.043 4.426 4.470 -0.001 0.000 0.275 86 S C 0.920 175.569 174.600 0.083 0.000 1.345 86 S CA -0.479 57.778 58.200 0.095 0.000 1.031 86 S CB 1.132 64.375 63.200 0.072 0.000 0.892 86 S HN 0.436 nan 8.310 nan 0.000 0.529 87 D N 2.333 122.769 120.400 0.060 0.000 2.149 87 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 87 D C 2.021 178.360 176.300 0.065 0.000 0.990 87 D CA 1.702 55.740 54.000 0.064 0.000 0.839 87 D CB -0.452 40.387 40.800 0.066 0.000 0.948 87 D HN 0.730 nan 8.370 nan 0.000 0.460 88 A N -0.077 122.765 122.820 0.036 0.000 1.933 88 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 88 A C 2.319 179.868 177.584 -0.058 0.000 1.175 88 A CA 2.335 54.374 52.037 0.003 0.000 0.628 88 A CB -0.816 18.182 19.000 -0.003 0.000 0.814 88 A HN 0.393 nan 8.150 nan 0.000 0.444 89 S N -3.420 112.214 115.700 -0.109 0.000 2.470 89 S HA 0.061 4.531 4.470 -0.001 0.000 0.225 89 S C 0.481 174.981 174.600 -0.168 0.000 1.006 89 S CA 0.630 58.621 58.200 -0.349 0.000 0.934 89 S CB -0.147 62.695 63.200 -0.597 0.000 0.778 89 S HN 0.509 nan 8.310 nan 0.000 0.517 90 Y N 3.178 123.409 120.300 -0.114 0.000 2.535 90 Y HA 0.499 5.048 4.550 -0.001 0.000 0.351 90 Y C -3.015 172.887 175.900 0.004 0.000 1.050 90 Y CA -3.584 54.494 58.100 -0.038 0.000 1.168 90 Y CB 0.841 39.312 38.460 0.018 0.000 1.116 90 Y HN 0.122 nan 8.280 nan 0.000 0.654 91 P HA 0.061 nan 4.420 nan 0.000 0.274 91 P C -0.898 176.524 177.300 0.203 0.000 1.246 91 P CA -0.070 63.137 63.100 0.178 0.000 0.795 91 P CB 1.344 33.115 31.700 0.117 0.000 1.006 92 Y N 1.618 121.959 120.300 0.069 0.000 2.316 92 Y HA 0.180 4.729 4.550 -0.001 0.000 0.331 92 Y C 1.135 177.081 175.900 0.076 0.000 1.083 92 Y CA 0.303 58.436 58.100 0.055 0.000 1.206 92 Y CB 0.814 39.344 38.460 0.117 0.000 1.195 92 Y HN 0.173 nan 8.280 nan 0.000 0.497 93 K N 4.548 124.618 120.400 -0.551 0.000 2.402 93 K HA 0.321 4.640 4.320 -0.001 0.000 0.204 93 K C 0.458 176.738 176.600 -0.533 0.000 1.056 93 K CA 0.449 56.512 56.287 -0.374 0.000 1.069 93 K CB 0.430 32.829 32.500 -0.169 0.000 0.888 93 K HN 0.797 nan 8.250 nan 0.000 0.546 94 A N 2.420 124.547 122.820 -1.154 0.000 2.791 94 A HA -0.210 4.109 4.320 -0.001 0.000 0.292 94 A C 0.258 177.687 177.584 -0.257 0.000 1.487 94 A CA 1.656 53.325 52.037 -0.614 0.000 0.760 94 A CB -2.162 16.712 19.000 -0.210 0.000 1.031 94 A HN 0.526 nan 8.150 nan 0.000 0.503 95 M N -2.566 116.886 119.600 -0.247 0.000 2.603 95 M HA 0.566 5.045 4.480 -0.001 0.000 0.275 95 M C -1.585 174.666 176.300 -0.081 0.000 1.226 95 M CA -0.950 54.282 55.300 -0.112 0.000 0.870 95 M CB 1.145 33.696 32.600 -0.083 0.000 1.716 95 M HN 0.076 nan 8.290 nan 0.000 0.482 96 D N 2.986 123.366 120.400 -0.032 0.000 2.390 96 D HA 0.296 4.935 4.640 -0.001 0.000 0.249 96 D C -0.650 175.649 176.300 -0.002 0.000 1.144 96 D CA 0.517 54.513 54.000 -0.007 0.000 0.880 96 D CB 1.079 41.883 40.800 0.006 0.000 1.182 96 D HN 0.529 nan 8.370 nan 0.000 0.451 97 Q N 0.808 120.619 119.800 0.019 0.000 2.484 97 Q HA 0.321 4.661 4.340 -0.001 0.000 0.285 97 Q C -0.413 175.622 176.000 0.058 0.000 1.097 97 Q CA -1.030 54.796 55.803 0.038 0.000 0.802 97 Q CB 2.425 31.199 28.738 0.061 0.000 1.444 97 Q HN 0.202 nan 8.270 nan 0.000 0.429 98 K N 0.451 120.883 120.400 0.053 0.000 2.485 98 K HA 0.042 4.362 4.320 -0.001 0.000 0.277 98 K C -0.375 176.289 176.600 0.106 0.000 0.990 98 K CA -0.229 56.096 56.287 0.063 0.000 0.994 98 K CB 0.554 33.080 32.500 0.043 0.000 0.906 98 K HN 0.663 nan 8.250 nan 0.000 0.488 99 c N 4.646 123.319 118.600 0.122 0.000 2.592 99 c HA 0.018 4.587 4.570 -0.001 0.000 0.408 99 c C 0.564 174.761 174.090 0.180 0.000 1.436 99 c CA 0.175 56.620 56.329 0.193 0.000 1.595 99 c CB -0.951 41.665 42.510 0.177 0.000 2.487 99 c HN 0.881 nan 8.230 nan 0.000 0.610 100 Q N 3.610 123.534 119.800 0.206 0.000 2.157 100 Q HA 0.111 4.450 4.340 -0.001 0.000 0.229 100 Q C -0.513 175.481 176.000 -0.009 0.000 0.827 100 Q CA -0.337 55.432 55.803 -0.057 0.000 1.055 100 Q CB 0.384 28.887 28.738 -0.391 0.000 1.157 100 Q HN 0.895 nan 8.270 nan 0.000 0.482 101 Y N 2.082 122.525 120.300 0.238 0.000 2.717 101 Y HA -0.038 4.511 4.550 -0.001 0.000 0.330 101 Y C -0.341 175.650 175.900 0.151 0.000 1.217 101 Y CA 0.548 58.827 58.100 0.299 0.000 1.506 101 Y CB 0.459 39.108 38.460 0.314 0.000 1.268 101 Y HN -0.014 nan 8.280 nan 0.000 0.561 102 D N 3.464 123.424 120.400 -0.734 0.000 2.863 102 D HA 0.113 4.752 4.640 -0.001 0.000 0.245 102 D C 0.496 176.265 176.300 -0.886 0.000 1.211 102 D CA 0.137 53.767 54.000 -0.616 0.000 0.888 102 D CB 1.866 42.487 40.800 -0.299 0.000 1.483 102 D HN 0.651 nan 8.370 nan 0.000 0.533 103 S N 3.429 118.759 115.700 -0.616 0.000 2.440 103 S HA -0.237 4.232 4.470 -0.001 0.000 0.238 103 S C 1.551 176.023 174.600 -0.214 0.000 1.010 103 S CA 1.031 59.066 58.200 -0.276 0.000 0.972 103 S CB -0.293 62.905 63.200 -0.004 0.000 0.774 103 S HN 0.651 nan 8.310 nan 0.000 0.501 104 K N -0.255 119.942 120.400 -0.338 0.000 2.442 104 K HA -0.066 4.253 4.320 -0.001 0.000 0.198 104 K C 0.349 176.733 176.600 -0.360 0.000 1.042 104 K CA 0.875 56.937 56.287 -0.375 0.000 0.958 104 K CB -0.356 31.832 32.500 -0.519 0.000 0.766 104 K HN 0.500 nan 8.250 nan 0.000 0.474 105 Y N 1.486 121.725 120.300 -0.102 0.000 2.636 105 Y HA 0.288 4.838 4.550 -0.001 0.000 0.260 105 Y C 0.143 176.044 175.900 0.000 0.000 1.177 105 Y CA -1.337 56.735 58.100 -0.045 0.000 1.209 105 Y CB 0.070 38.502 38.460 -0.046 0.000 1.166 105 Y HN -0.021 nan 8.280 nan 0.000 0.531 106 R N 1.184 121.753 120.500 0.115 0.000 2.504 106 R HA 0.190 4.529 4.340 -0.001 0.000 0.291 106 R C 0.766 177.151 176.300 0.142 0.000 0.974 106 R CA 0.856 57.054 56.100 0.162 0.000 1.077 106 R CB 0.576 30.964 30.300 0.147 0.000 0.926 106 R HN 0.346 nan 8.270 nan 0.000 0.407 107 A N 3.461 126.367 122.820 0.144 0.000 2.287 107 A HA 0.420 4.740 4.320 -0.001 0.000 0.214 107 A C -0.070 177.566 177.584 0.086 0.000 1.228 107 A CA 0.648 52.749 52.037 0.106 0.000 0.939 107 A CB 0.616 19.676 19.000 0.101 0.000 0.992 107 A HN 0.765 nan 8.150 nan 0.000 0.502 108 A N -0.972 121.904 122.820 0.093 0.000 2.610 108 A HA 0.684 5.004 4.320 -0.001 0.000 0.291 108 A C -0.274 177.346 177.584 0.061 0.000 1.086 108 A CA 0.195 52.272 52.037 0.067 0.000 0.677 108 A CB 0.432 19.466 19.000 0.057 0.000 1.278 108 A HN 0.731 nan 8.150 nan 0.000 0.414 109 T N -2.490 112.087 114.554 0.038 0.000 2.926 109 T HA 0.721 5.070 4.350 -0.001 0.000 0.289 109 T C -0.512 174.194 174.700 0.010 0.000 1.054 109 T CA -0.623 61.489 62.100 0.019 0.000 1.015 109 T CB 1.267 70.144 68.868 0.016 0.000 1.167 109 T HN 1.902 nan 8.240 nan 0.000 0.526 110 C N 1.291 120.591 119.300 0.000 0.000 2.609 110 C HA 0.742 5.201 4.460 -0.001 0.000 0.313 110 C C 1.356 176.348 174.990 0.002 0.000 1.175 110 C CA 0.186 59.204 59.018 0.000 0.000 1.434 110 C CB 0.899 28.654 27.740 0.024 0.000 2.005 110 C HN 1.131 nan 8.230 nan 0.000 0.471 111 S N 2.842 118.540 115.700 -0.004 0.000 2.506 111 S HA 0.291 4.761 4.470 -0.001 0.000 0.219 111 S C 0.077 174.673 174.600 -0.007 0.000 1.031 111 S CA -0.040 58.158 58.200 -0.004 0.000 0.911 111 S CB -0.093 63.101 63.200 -0.010 0.000 0.812 111 S HN 0.976 nan 8.310 nan 0.000 0.497 112 K N -0.519 119.874 120.400 -0.011 0.000 2.685 112 K HA 0.469 4.788 4.320 -0.001 0.000 0.290 112 K C -1.917 174.657 176.600 -0.044 0.000 1.018 112 K CA -1.108 55.147 56.287 -0.054 0.000 0.860 112 K CB 0.576 33.007 32.500 -0.114 0.000 1.498 112 K HN 0.239 nan 8.250 nan 0.000 0.390 113 Y N -2.054 118.143 120.300 -0.173 0.000 2.615 113 Y HA 0.746 5.295 4.550 -0.001 0.000 0.341 113 Y C -1.386 174.334 175.900 -0.299 0.000 1.089 113 Y CA -0.961 56.953 58.100 -0.309 0.000 1.049 113 Y CB 2.252 40.584 38.460 -0.213 0.000 1.296 113 Y HN 0.562 nan 8.280 nan 0.000 0.470 114 T N 1.958 116.276 114.554 -0.393 0.000 2.879 114 T HA 0.341 4.691 4.350 -0.001 0.000 0.290 114 T C -1.383 173.228 174.700 -0.148 0.000 0.993 114 T CA -0.586 61.269 62.100 -0.409 0.000 0.975 114 T CB 1.433 69.881 68.868 -0.700 0.000 0.981 114 T HN 0.678 nan 8.240 nan 0.000 0.439 115 E N 2.980 123.185 120.200 0.009 0.000 2.174 115 E HA 0.493 4.842 4.350 -0.001 0.000 0.282 115 E C -0.853 175.794 176.600 0.078 0.000 0.992 115 E CA -0.611 55.860 56.400 0.118 0.000 0.803 115 E CB 0.387 30.197 29.700 0.182 0.000 1.090 115 E HN 0.294 nan 8.360 nan 0.000 0.396 116 L N 6.715 127.998 121.223 0.100 0.000 2.453 116 L HA 0.370 4.709 4.340 -0.001 0.000 0.261 116 L C -1.882 175.024 176.870 0.060 0.000 1.179 116 L CA -1.639 53.250 54.840 0.081 0.000 0.813 116 L CB 0.146 42.252 42.059 0.078 0.000 1.110 116 L HN 0.610 nan 8.230 nan 0.000 0.466 117 P HA -0.057 nan 4.420 nan 0.000 0.271 117 P C -0.966 176.340 177.300 0.011 0.000 1.218 117 P CA -0.248 62.882 63.100 0.049 0.000 0.780 117 P CB 0.180 31.908 31.700 0.046 0.000 0.901 118 Y N 1.944 122.187 120.300 -0.094 0.000 2.650 118 Y HA 0.248 4.797 4.550 -0.001 0.000 0.331 118 Y C 1.630 177.444 175.900 -0.142 0.000 1.165 118 Y CA 1.869 59.849 58.100 -0.199 0.000 1.473 118 Y CB -0.570 37.758 38.460 -0.220 0.000 1.224 118 Y HN 0.845 nan 8.280 nan 0.000 0.533 119 G N 4.758 113.102 108.800 -0.761 0.000 2.159 119 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.256 119 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.256 119 G C 0.076 174.853 174.900 -0.205 0.000 0.977 119 G CA -0.228 44.522 45.100 -0.583 0.000 0.652 119 G HN 0.542 nan 8.290 nan 0.000 0.531 120 R N 0.759 121.178 120.500 -0.134 0.000 2.287 120 R HA 0.326 4.665 4.340 -0.001 0.000 0.327 120 R C 1.101 177.402 176.300 0.000 0.000 1.109 120 R CA -0.282 55.797 56.100 -0.034 0.000 1.013 120 R CB 0.501 30.797 30.300 -0.007 0.000 1.126 120 R HN 0.577 nan 8.270 nan 0.000 0.503 121 E N 1.062 121.298 120.200 0.058 0.000 2.208 121 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 121 E C 0.903 177.625 176.600 0.204 0.000 0.988 121 E CA 1.125 57.644 56.400 0.198 0.000 0.828 121 E CB 0.360 30.246 29.700 0.309 0.000 0.763 121 E HN 0.540 nan 8.360 nan 0.000 0.478 122 D N 0.612 121.067 120.400 0.092 0.000 2.144 122 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 122 D C 1.980 178.316 176.300 0.061 0.000 0.978 122 D CA 0.753 54.784 54.000 0.052 0.000 0.833 122 D CB -0.498 40.315 40.800 0.022 0.000 0.961 122 D HN 0.063 nan 8.370 nan 0.000 0.470 123 V N 0.690 120.639 119.914 0.057 0.000 2.358 123 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 123 V C 2.605 178.741 176.094 0.071 0.000 1.047 123 V CA 1.124 63.458 62.300 0.057 0.000 1.035 123 V CB -0.624 31.226 31.823 0.045 0.000 0.658 123 V HN 0.137 nan 8.190 nan 0.000 0.452 124 L N 0.633 121.890 121.223 0.057 0.000 2.042 124 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 124 L C 2.424 179.389 176.870 0.158 0.000 1.076 124 L CA 2.210 57.059 54.840 0.016 0.000 0.749 124 L CB -0.823 41.114 42.059 -0.204 0.000 0.893 124 L HN 0.275 nan 8.230 nan 0.000 0.432 125 K N -0.809 119.759 120.400 0.281 0.000 2.057 125 K HA -0.241 4.078 4.320 -0.001 0.000 0.207 125 K C 2.170 178.861 176.600 0.151 0.000 1.049 125 K CA 1.553 57.941 56.287 0.169 0.000 0.931 125 K CB -0.267 32.139 32.500 -0.157 0.000 0.714 125 K HN 0.379 nan 8.250 nan 0.000 0.440 126 E N 0.593 120.858 120.200 0.108 0.000 2.085 126 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 126 E C 1.707 178.379 176.600 0.120 0.000 0.994 126 E CA 1.395 57.859 56.400 0.107 0.000 0.801 126 E CB -0.100 29.643 29.700 0.073 0.000 0.743 126 E HN 0.419 nan 8.360 nan 0.000 0.453 127 A N 0.514 123.391 122.820 0.097 0.000 1.898 127 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 127 A C 2.575 180.192 177.584 0.056 0.000 1.181 127 A CA 1.375 53.415 52.037 0.005 0.000 0.620 127 A CB -0.614 18.379 19.000 -0.012 0.000 0.819 127 A HN 0.182 nan 8.150 nan 0.000 0.442 128 V N -0.048 119.997 119.914 0.219 0.000 2.343 128 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 128 V C 3.036 179.475 176.094 0.575 0.000 1.051 128 V CA 1.949 64.492 62.300 0.404 0.000 1.036 128 V CB -1.197 30.983 31.823 0.594 0.000 0.654 128 V HN 0.606 nan 8.190 nan 0.000 0.451 129 A N 0.156 123.263 122.820 0.477 0.000 1.898 129 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 129 A C 2.009 179.771 177.584 0.297 0.000 1.181 129 A CA 2.054 54.302 52.037 0.351 0.000 0.620 129 A CB -0.403 18.777 19.000 0.301 0.000 0.819 129 A HN 0.591 nan 8.150 nan 0.000 0.442 130 N N -1.562 117.280 118.700 0.235 0.000 2.348 130 N HA 0.068 4.808 4.740 -0.001 0.000 0.183 130 N C 1.291 176.871 175.510 0.117 0.000 1.094 130 N CA 0.554 53.700 53.050 0.160 0.000 0.885 130 N CB 0.274 38.814 38.487 0.088 0.000 1.065 130 N HN 0.292 nan 8.380 nan 0.000 0.472 131 K N -0.132 120.271 120.400 0.005 0.000 2.286 131 K HA 0.382 4.701 4.320 -0.001 0.000 0.203 131 K C 1.040 177.441 176.600 -0.330 0.000 1.078 131 K CA 0.536 56.682 56.287 -0.236 0.000 0.957 131 K CB 0.808 32.890 32.500 -0.697 0.000 1.018 131 K HN 0.174 nan 8.250 nan 0.000 0.484 132 G N 1.092 109.639 108.800 -0.422 0.000 2.369 132 G HA2 0.076 4.036 3.960 -0.001 0.000 0.293 132 G HA3 0.076 4.036 3.960 -0.001 0.000 0.293 132 G C -3.177 171.258 174.900 -0.775 0.000 1.301 132 G CA -1.115 43.329 45.100 -1.092 0.000 0.913 132 G HN -0.248 nan 8.290 nan 0.000 0.540 133 P HA 0.373 nan 4.420 nan 0.000 0.265 133 P C -0.279 176.935 177.300 -0.142 0.000 1.187 133 P CA -0.104 62.798 63.100 -0.329 0.000 0.766 133 P CB 1.016 32.570 31.700 -0.243 0.000 0.820 134 V N 3.081 122.985 119.914 -0.017 0.000 2.540 134 V HA 0.234 4.353 4.120 -0.001 0.000 0.302 134 V C 0.191 176.329 176.094 0.074 0.000 1.035 134 V CA -0.460 61.876 62.300 0.059 0.000 0.873 134 V CB 1.888 33.740 31.823 0.049 0.000 0.992 134 V HN 0.433 nan 8.190 nan 0.000 0.428 135 S N 3.576 119.365 115.700 0.149 0.000 2.549 135 S HA 0.589 5.058 4.470 -0.001 0.000 0.279 135 S C -0.115 174.532 174.600 0.077 0.000 1.321 135 S CA -0.404 57.868 58.200 0.121 0.000 1.054 135 S CB 1.150 64.477 63.200 0.212 0.000 0.899 135 S HN 0.914 nan 8.310 nan 0.000 0.497 136 V N 0.299 120.223 119.914 0.016 0.000 3.159 136 V HA 1.015 5.135 4.120 -0.001 0.000 0.308 136 V C 0.018 176.108 176.094 -0.008 0.000 1.190 136 V CA -1.036 61.266 62.300 0.003 0.000 1.037 136 V CB 1.610 33.388 31.823 -0.074 0.000 1.060 136 V HN 0.830 nan 8.190 nan 0.000 0.437 137 G N 0.425 109.250 108.800 0.041 0.000 2.388 137 G HA2 0.754 4.713 3.960 -0.001 0.000 0.330 137 G HA3 0.754 4.713 3.960 -0.001 0.000 0.330 137 G C -0.584 174.328 174.900 0.020 0.000 1.142 137 G CA -0.228 44.891 45.100 0.031 0.000 0.908 137 G HN 1.890 nan 8.290 nan 0.000 0.473 138 V N -0.843 119.062 119.914 -0.016 0.000 3.102 138 V HA 0.691 4.810 4.120 -0.001 0.000 0.312 138 V C -0.974 175.092 176.094 -0.046 0.000 1.135 138 V CA -1.314 60.974 62.300 -0.022 0.000 1.022 138 V CB 2.203 34.010 31.823 -0.027 0.000 1.056 138 V HN 0.564 nan 8.190 nan 0.000 0.436 139 D N 2.148 122.530 120.400 -0.030 0.000 2.352 139 D HA 0.590 5.229 4.640 -0.001 0.000 0.245 139 D C 0.554 176.787 176.300 -0.111 0.000 1.224 139 D CA 0.396 54.387 54.000 -0.015 0.000 0.879 139 D CB 1.268 42.119 40.800 0.086 0.000 1.057 139 D HN 0.994 nan 8.370 nan 0.000 0.491 140 A N 4.753 127.373 122.820 -0.334 0.000 2.500 140 A HA 0.149 4.468 4.320 -0.001 0.000 0.267 140 A C 1.066 178.487 177.584 -0.273 0.000 1.290 140 A CA -0.384 51.188 52.037 -0.775 0.000 0.928 140 A CB 0.063 18.112 19.000 -1.584 0.000 1.066 140 A HN 0.510 nan 8.150 nan 0.000 0.516 141 R N 1.676 122.089 120.500 -0.144 0.000 4.263 141 R HA 0.179 4.518 4.340 -0.001 0.000 0.248 141 R C -0.917 175.085 176.300 -0.496 0.000 1.796 141 R CA 0.140 56.127 56.100 -0.188 0.000 1.518 141 R CB -0.332 29.821 30.300 -0.244 0.000 1.342 141 R HN 0.499 nan 8.270 nan 0.000 0.706 142 H N -1.162 118.081 119.070 0.289 0.000 2.865 142 H HA 0.148 4.703 4.556 -0.001 0.000 0.362 142 H C -2.003 173.607 175.328 0.469 0.000 1.114 142 H CA -2.204 54.030 56.048 0.310 0.000 1.208 142 H CB 2.265 32.196 29.762 0.282 0.000 1.727 142 H HN -0.144 nan 8.280 nan 0.000 0.534 143 P HA -0.221 nan 4.420 nan 0.000 0.217 143 P C 1.604 179.216 177.300 0.520 0.000 1.151 143 P CA 2.086 65.432 63.100 0.410 0.000 0.849 143 P CB 0.227 32.065 31.700 0.230 0.000 0.787 144 S N -1.761 114.242 115.700 0.506 0.000 2.419 144 S HA -0.212 4.257 4.470 -0.001 0.000 0.235 144 S C 1.883 176.857 174.600 0.624 0.000 1.019 144 S CA 0.873 59.394 58.200 0.535 0.000 0.982 144 S CB -1.752 61.765 63.200 0.528 0.000 0.789 144 S HN 0.082 nan 8.310 nan 0.000 0.490 145 F N 1.564 121.780 119.950 0.443 0.000 2.113 145 F HA 0.090 4.617 4.527 -0.001 0.000 0.297 145 F C 1.780 177.752 175.800 0.285 0.000 1.103 145 F CA 1.183 59.225 58.000 0.069 0.000 1.248 145 F CB -0.347 38.596 39.000 -0.094 0.000 0.999 145 F HN 0.148 nan 8.300 nan 0.000 0.475 146 F N 0.210 120.523 119.950 0.604 0.000 2.216 146 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 146 F C 1.916 177.967 175.800 0.418 0.000 1.085 146 F CA 1.144 59.485 58.000 0.568 0.000 1.326 146 F CB -0.563 38.638 39.000 0.335 0.000 1.027 146 F HN -0.076 nan 8.300 nan 0.000 0.497 147 L N -1.537 119.979 121.223 0.489 0.000 2.592 147 L HA -0.004 4.336 4.340 -0.001 0.000 0.227 147 L C 0.186 177.168 176.870 0.187 0.000 1.127 147 L CA -0.360 54.657 54.840 0.296 0.000 0.884 147 L CB -0.605 41.607 42.059 0.254 0.000 1.065 147 L HN 0.061 nan 8.230 nan 0.000 0.457 148 Y N 1.234 121.557 120.300 0.038 0.000 2.717 148 Y HA -0.079 4.470 4.550 -0.001 0.000 0.330 148 Y C 1.251 176.994 175.900 -0.261 0.000 1.217 148 Y CA 0.466 58.492 58.100 -0.124 0.000 1.506 148 Y CB 0.381 38.631 38.460 -0.351 0.000 1.268 148 Y HN -0.016 nan 8.280 nan 0.000 0.561 149 R N 2.463 122.386 120.500 -0.963 0.000 2.215 149 R HA 0.216 4.556 4.340 -0.001 0.000 0.190 149 R C -0.376 175.324 176.300 -1.000 0.000 0.968 149 R CA 0.951 56.583 56.100 -0.780 0.000 1.122 149 R CB -0.181 29.895 30.300 -0.372 0.000 1.151 149 R HN 0.711 nan 8.270 nan 0.000 0.582 150 S N -1.655 113.402 115.700 -1.071 0.000 2.587 150 S HA 0.639 5.109 4.470 -0.001 0.000 0.269 150 S C 0.071 174.520 174.600 -0.251 0.000 1.154 150 S CA -0.064 57.795 58.200 -0.568 0.000 0.824 150 S CB 2.058 65.092 63.200 -0.276 0.000 1.118 150 S HN 0.580 nan 8.310 nan 0.000 0.462 151 G N -0.253 108.532 108.800 -0.024 0.000 2.615 151 G HA2 0.007 3.966 3.960 -0.001 0.000 0.218 151 G HA3 0.007 3.966 3.960 -0.001 0.000 0.218 151 G C -0.847 174.169 174.900 0.194 0.000 1.339 151 G CA -0.443 44.693 45.100 0.060 0.000 0.884 151 G HN 1.774 nan 8.290 nan 0.000 0.559 152 V N 1.073 121.079 119.914 0.154 0.000 2.385 152 V HA 0.414 4.533 4.120 -0.001 0.000 0.269 152 V C 0.293 176.549 176.094 0.270 0.000 1.043 152 V CA -0.234 62.177 62.300 0.184 0.000 0.906 152 V CB 0.925 32.837 31.823 0.149 0.000 0.995 152 V HN 0.816 nan 8.190 nan 0.000 0.467 153 Y N 6.719 127.118 120.300 0.165 0.000 2.496 153 Y HA 0.363 4.912 4.550 -0.001 0.000 0.334 153 Y C -0.711 175.301 175.900 0.186 0.000 1.080 153 Y CA -0.361 57.841 58.100 0.169 0.000 1.355 153 Y CB 0.229 38.654 38.460 -0.059 0.000 1.193 153 Y HN 0.632 nan 8.280 nan 0.000 0.523 154 Y N 5.736 125.750 120.300 -0.477 0.000 2.386 154 Y HA 0.435 4.985 4.550 -0.001 0.000 0.334 154 Y C -1.614 174.026 175.900 -0.432 0.000 1.002 154 Y CA -1.005 56.784 58.100 -0.519 0.000 1.068 154 Y CB 1.269 39.524 38.460 -0.343 0.000 1.203 154 Y HN 0.640 nan 8.280 nan 0.000 0.443 155 E N 8.482 128.199 120.200 -0.804 0.000 2.235 155 E HA 0.482 4.832 4.350 -0.001 0.000 0.252 155 E C -2.599 173.662 176.600 -0.565 0.000 0.886 155 E CA -2.912 53.165 56.400 -0.539 0.000 0.767 155 E CB 1.817 31.279 29.700 -0.398 0.000 1.205 155 E HN 0.372 nan 8.360 nan 0.000 0.421 156 P HA -0.063 nan 4.420 nan 0.000 0.221 156 P C 0.400 177.607 177.300 -0.156 0.000 1.145 156 P CA 0.893 63.882 63.100 -0.185 0.000 0.795 156 P CB 0.415 32.140 31.700 0.042 0.000 0.775 157 S N -2.105 113.467 115.700 -0.213 0.000 2.575 157 S HA 0.043 4.512 4.470 -0.001 0.000 0.215 157 S C 0.907 175.279 174.600 -0.379 0.000 0.966 157 S CA -0.246 57.836 58.200 -0.196 0.000 0.911 157 S CB -0.863 62.279 63.200 -0.097 0.000 0.780 157 S HN 0.196 nan 8.310 nan 0.000 0.514 158 c N 3.250 121.558 118.600 -0.488 0.000 2.689 158 c HA 0.458 5.027 4.570 -0.001 0.000 0.409 158 c C 1.375 175.374 174.090 -0.152 0.000 1.293 158 c CA -0.029 56.036 56.329 -0.439 0.000 2.136 158 c CB 0.053 42.238 42.510 -0.542 0.000 2.719 158 c HN 0.641 nan 8.230 nan 0.000 0.644 159 T N 1.288 115.834 114.554 -0.013 0.000 2.858 159 T HA 0.414 4.764 4.350 -0.001 0.000 0.285 159 T C -0.120 174.601 174.700 0.035 0.000 1.052 159 T CA -0.506 61.618 62.100 0.038 0.000 1.009 159 T CB 1.355 70.282 68.868 0.099 0.000 1.241 159 T HN 0.498 nan 8.240 nan 0.000 0.542 160 Q N 0.078 119.922 119.800 0.074 0.000 2.320 160 Q HA 0.320 4.659 4.340 -0.001 0.000 0.201 160 Q C -0.418 175.680 176.000 0.162 0.000 0.910 160 Q CA 0.052 55.917 55.803 0.103 0.000 0.946 160 Q CB -0.295 28.532 28.738 0.148 0.000 1.062 160 Q HN 0.634 nan 8.270 nan 0.000 0.503 161 N N 0.474 119.256 118.700 0.136 0.000 2.415 161 N HA 0.175 4.915 4.740 -0.001 0.000 0.250 161 N C -0.658 174.923 175.510 0.118 0.000 1.127 161 N CA -0.347 52.787 53.050 0.140 0.000 0.945 161 N CB 1.040 39.586 38.487 0.099 0.000 1.196 161 N HN 0.024 nan 8.380 nan 0.000 0.499 162 V N 0.708 120.716 119.914 0.158 0.000 2.732 162 V HA 0.462 4.581 4.120 -0.001 0.000 0.297 162 V C 0.488 176.613 176.094 0.051 0.000 1.060 162 V CA -0.410 61.956 62.300 0.110 0.000 1.038 162 V CB 1.575 33.505 31.823 0.178 0.000 1.003 162 V HN 0.850 nan 8.190 nan 0.000 0.481 163 N N -0.169 118.541 118.700 0.017 0.000 1.986 163 N HA 0.180 4.919 4.740 -0.001 0.000 0.227 163 N C -0.341 175.187 175.510 0.031 0.000 1.387 163 N CA -0.154 52.895 53.050 -0.002 0.000 0.810 163 N CB -0.077 38.403 38.487 -0.011 0.000 1.140 163 N HN 0.919 nan 8.380 nan 0.000 0.504 164 H N 0.092 119.085 119.070 -0.128 0.000 2.840 164 H HA 0.680 5.235 4.556 -0.001 0.000 0.340 164 H C -0.565 174.681 175.328 -0.137 0.000 1.004 164 H CA -0.736 55.213 56.048 -0.165 0.000 1.288 164 H CB 1.367 30.921 29.762 -0.346 0.000 1.607 164 H HN 0.240 nan 8.280 nan 0.000 0.522 165 G N 3.733 112.273 108.800 -0.433 0.000 2.353 165 G HA2 0.524 4.483 3.960 -0.001 0.000 0.284 165 G HA3 0.524 4.483 3.960 -0.001 0.000 0.284 165 G C -0.540 174.072 174.900 -0.480 0.000 1.172 165 G CA 0.179 45.089 45.100 -0.316 0.000 0.854 165 G HN 0.723 nan 8.290 nan 0.000 0.485 166 V N 0.410 120.149 119.914 -0.292 0.000 3.103 166 V HA 0.854 4.974 4.120 -0.001 0.000 0.311 166 V C -1.179 174.853 176.094 -0.103 0.000 1.322 166 V CA -1.367 60.789 62.300 -0.240 0.000 1.063 166 V CB 1.737 33.435 31.823 -0.208 0.000 1.090 166 V HN 0.720 nan 8.190 nan 0.000 0.462 167 L N 0.870 122.058 121.223 -0.058 0.000 2.376 167 L HA 0.761 5.100 4.340 -0.001 0.000 0.275 167 L C -0.711 176.199 176.870 0.066 0.000 0.987 167 L CA -0.348 54.496 54.840 0.007 0.000 0.828 167 L CB 1.806 43.873 42.059 0.014 0.000 1.249 167 L HN 0.643 nan 8.230 nan 0.000 0.409 168 V N 6.084 126.042 119.914 0.074 0.000 2.427 168 V HA 0.164 4.284 4.120 -0.001 0.000 0.268 168 V C 0.900 177.124 176.094 0.217 0.000 1.046 168 V CA 0.171 62.568 62.300 0.161 0.000 0.970 168 V CB 1.113 32.987 31.823 0.084 0.000 1.001 168 V HN 0.684 nan 8.190 nan 0.000 0.476 169 V N 2.033 122.132 119.914 0.309 0.000 3.427 169 V HA 0.831 4.950 4.120 -0.001 0.000 0.305 169 V C 0.631 177.011 176.094 0.476 0.000 1.412 169 V CA 0.632 63.145 62.300 0.356 0.000 1.086 169 V CB -0.178 31.853 31.823 0.347 0.000 0.964 169 V HN 0.983 nan 8.190 nan 0.000 0.439 170 G N -0.022 109.049 108.800 0.453 0.000 2.321 170 G HA2 0.542 4.502 3.960 -0.001 0.000 0.296 170 G HA3 0.542 4.502 3.960 -0.001 0.000 0.296 170 G C -1.586 173.571 174.900 0.428 0.000 1.287 170 G CA -0.122 45.169 45.100 0.319 0.000 0.846 170 G HN 1.055 nan 8.290 nan 0.000 0.508 171 Y N -2.581 117.810 120.300 0.151 0.000 2.677 171 Y HA 0.867 5.417 4.550 -0.001 0.000 0.334 171 Y C 0.282 175.934 175.900 -0.413 0.000 1.196 171 Y CA -0.420 57.599 58.100 -0.134 0.000 1.059 171 Y CB 1.204 39.501 38.460 -0.272 0.000 1.315 171 Y HN 1.950 nan 8.280 nan 0.000 0.455 172 G N 0.207 108.578 108.800 -0.716 0.000 2.393 172 G HA2 0.438 4.398 3.960 -0.001 0.000 0.264 172 G HA3 0.438 4.398 3.960 -0.001 0.000 0.264 172 G C -2.424 171.914 174.900 -0.937 0.000 1.221 172 G CA -0.293 44.380 45.100 -0.711 0.000 0.912 172 G HN 1.260 nan 8.290 nan 0.000 0.483 173 D N -1.223 118.885 120.400 -0.488 0.000 2.736 173 D HA 0.461 5.100 4.640 -0.001 0.000 0.223 173 D C -1.717 174.716 176.300 0.222 0.000 1.231 173 D CA -0.621 53.305 54.000 -0.122 0.000 0.818 173 D CB 2.494 43.233 40.800 -0.101 0.000 1.587 173 D HN 0.667 nan 8.370 nan 0.000 0.463 174 L N 2.271 123.664 121.223 0.283 0.000 2.313 174 L HA 0.343 4.682 4.340 -0.001 0.000 0.273 174 L C -0.263 176.659 176.870 0.086 0.000 1.028 174 L CA -0.247 54.706 54.840 0.187 0.000 0.871 174 L CB -0.298 41.851 42.059 0.151 0.000 1.242 174 L HN 0.459 nan 8.230 nan 0.000 0.434 175 N N 4.342 123.074 118.700 0.052 0.000 2.714 175 N HA -0.231 4.508 4.740 -0.001 0.000 0.252 175 N C 1.038 176.554 175.510 0.009 0.000 1.014 175 N CA 1.197 54.259 53.050 0.021 0.000 0.735 175 N CB -1.194 37.301 38.487 0.014 0.000 0.924 175 N HN 1.149 nan 8.380 nan 0.000 0.540 176 G N -1.062 107.741 108.800 0.005 0.000 2.241 176 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.244 176 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.244 176 G C 0.046 174.933 174.900 -0.021 0.000 0.998 176 G CA 0.516 45.605 45.100 -0.018 0.000 0.621 176 G HN 0.468 nan 8.290 nan 0.000 0.519 177 K N 2.061 122.468 120.400 0.011 0.000 2.315 177 K HA 0.289 4.609 4.320 -0.001 0.000 0.291 177 K C 0.253 176.884 176.600 0.051 0.000 1.074 177 K CA -0.059 56.239 56.287 0.018 0.000 0.936 177 K CB 0.468 32.993 32.500 0.043 0.000 1.049 177 K HN 0.513 nan 8.250 nan 0.000 0.471 178 E N 2.628 122.803 120.200 -0.042 0.000 2.373 178 E HA 0.084 4.433 4.350 -0.001 0.000 0.267 178 E C -0.668 175.880 176.600 -0.087 0.000 1.032 178 E CA -0.052 56.255 56.400 -0.155 0.000 0.889 178 E CB 0.539 30.100 29.700 -0.231 0.000 0.984 178 E HN 0.405 nan 8.360 nan 0.000 0.425 179 Y N -1.064 119.139 120.300 -0.162 0.000 2.615 179 Y HA 0.548 5.097 4.550 -0.001 0.000 0.341 179 Y C -1.514 174.269 175.900 -0.196 0.000 1.089 179 Y CA -1.626 56.412 58.100 -0.104 0.000 1.049 179 Y CB 0.802 39.290 38.460 0.047 0.000 1.296 179 Y HN 0.421 nan 8.280 nan 0.000 0.470 180 W N 2.960 124.503 121.300 0.404 0.000 2.390 180 W HA 0.562 5.221 4.660 -0.001 0.000 0.312 180 W C -0.957 175.846 176.519 0.474 0.000 1.123 180 W CA -0.836 56.730 57.345 0.369 0.000 1.202 180 W CB 1.758 31.371 29.460 0.254 0.000 1.251 180 W HN 0.478 nan 8.180 nan 0.000 0.511 181 L N 5.388 127.034 121.223 0.705 0.000 2.283 181 L HA 0.505 4.844 4.340 -0.001 0.000 0.287 181 L C -0.696 176.436 176.870 0.436 0.000 1.073 181 L CA -0.293 54.853 54.840 0.510 0.000 0.822 181 L CB 0.312 42.633 42.059 0.437 0.000 1.186 181 L HN 0.195 nan 8.230 nan 0.000 0.436 182 V N 5.721 125.853 119.914 0.364 0.000 2.448 182 V HA 0.376 4.495 4.120 -0.001 0.000 0.295 182 V C 0.039 176.256 176.094 0.205 0.000 1.025 182 V CA -0.893 61.558 62.300 0.252 0.000 0.859 182 V CB 1.551 33.474 31.823 0.166 0.000 0.988 182 V HN 0.681 nan 8.190 nan 0.000 0.431 183 K N 4.039 124.494 120.400 0.091 0.000 2.276 183 K HA 0.301 4.620 4.320 -0.001 0.000 0.285 183 K C -0.232 176.215 176.600 -0.254 0.000 1.062 183 K CA -0.302 55.824 56.287 -0.268 0.000 0.918 183 K CB 0.569 32.985 32.500 -0.140 0.000 1.055 183 K HN 0.705 nan 8.250 nan 0.000 0.477 184 N N 0.719 119.215 118.700 -0.339 0.000 2.502 184 N HA 0.198 4.937 4.740 -0.001 0.000 0.280 184 N C -0.646 174.636 175.510 -0.380 0.000 1.223 184 N CA -0.507 52.318 53.050 -0.374 0.000 0.966 184 N CB 1.416 39.603 38.487 -0.501 0.000 1.203 184 N HN 0.498 nan 8.380 nan 0.000 0.565 185 S N -0.462 114.988 115.700 -0.417 0.000 2.751 185 S HA 0.261 4.731 4.470 -0.001 0.000 0.247 185 S C -0.509 173.992 174.600 -0.165 0.000 1.103 185 S CA -0.641 57.291 58.200 -0.446 0.000 1.090 185 S CB -0.546 62.251 63.200 -0.672 0.000 0.928 185 S HN 0.526 nan 8.310 nan 0.000 0.502 186 W N 2.379 123.494 121.300 -0.309 0.000 3.067 186 W HA 0.617 5.276 4.660 -0.001 0.000 0.417 186 W C 1.141 177.693 176.519 0.055 0.000 1.029 186 W CA -0.456 56.755 57.345 -0.223 0.000 1.992 186 W CB -0.335 28.908 29.460 -0.362 0.000 1.122 186 W HN 0.755 nan 8.180 nan 0.000 0.681 187 G N 0.641 109.575 108.800 0.223 0.000 2.746 187 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.685 187 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.685 187 G C 0.156 175.119 174.900 0.105 0.000 1.350 187 G CA -0.143 45.051 45.100 0.155 0.000 0.837 187 G HN 0.463 nan 8.290 nan 0.000 0.564 188 H N -0.453 118.693 119.070 0.127 0.000 2.547 188 H HA 0.282 4.837 4.556 -0.001 0.000 0.266 188 H C 1.551 176.949 175.328 0.115 0.000 0.988 188 H CA 0.913 57.026 56.048 0.109 0.000 1.147 188 H CB 0.124 29.930 29.762 0.073 0.000 1.365 188 H HN 0.339 nan 8.280 nan 0.000 0.589 189 N N 0.146 118.983 118.700 0.229 0.000 2.282 189 N HA 0.011 4.750 4.740 -0.001 0.000 0.185 189 N C -0.260 175.364 175.510 0.190 0.000 1.099 189 N CA -0.142 53.032 53.050 0.206 0.000 0.878 189 N CB 0.179 38.751 38.487 0.143 0.000 0.993 189 N HN 0.300 nan 8.380 nan 0.000 0.481 190 F N 2.425 122.461 119.950 0.143 0.000 2.538 190 F HA 0.366 4.893 4.527 -0.001 0.000 0.371 190 F C 1.435 177.318 175.800 0.137 0.000 1.087 190 F CA 0.395 58.497 58.000 0.169 0.000 1.250 190 F CB 0.070 39.215 39.000 0.241 0.000 1.110 190 F HN 0.305 nan 8.300 nan 0.000 0.570 191 G N 5.440 113.690 108.800 -0.916 0.000 2.583 191 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.292 191 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.292 191 G C -0.115 174.627 174.900 -0.263 0.000 1.203 191 G CA 0.378 45.029 45.100 -0.748 0.000 0.987 191 G HN 0.801 nan 8.290 nan 0.000 0.554 192 E N 2.255 122.437 120.200 -0.031 0.000 2.028 192 E HA 0.399 4.748 4.350 -0.001 0.000 0.275 192 E C 0.047 176.744 176.600 0.161 0.000 1.171 192 E CA 0.277 56.703 56.400 0.044 0.000 1.186 192 E CB -0.305 29.448 29.700 0.088 0.000 1.256 192 E HN 0.516 nan 8.360 nan 0.000 0.474 193 E N 0.530 120.803 120.200 0.121 0.000 2.297 193 E HA -0.303 4.047 4.350 -0.001 0.000 0.228 193 E C 0.758 177.540 176.600 0.304 0.000 1.213 193 E CA 0.320 56.839 56.400 0.198 0.000 0.712 193 E CB -1.289 28.505 29.700 0.158 0.000 1.202 193 E HN 0.927 nan 8.360 nan 0.000 0.376 194 G N -1.612 107.339 108.800 0.252 0.000 2.218 194 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.216 194 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.216 194 G C -0.193 174.687 174.900 -0.033 0.000 0.994 194 G CA 0.078 45.273 45.100 0.158 0.000 0.637 194 G HN 0.291 nan 8.290 nan 0.000 0.505 195 Y N -0.222 120.188 120.300 0.184 0.000 2.528 195 Y HA 0.795 5.344 4.550 -0.001 0.000 0.335 195 Y C 0.366 176.339 175.900 0.122 0.000 1.093 195 Y CA -0.882 57.302 58.100 0.140 0.000 1.134 195 Y CB 1.929 40.445 38.460 0.093 0.000 1.253 195 Y HN 0.261 nan 8.280 nan 0.000 0.478 196 I N 2.018 122.688 120.570 0.166 0.000 2.619 196 I HA 0.499 4.668 4.170 -0.001 0.000 0.292 196 I C -1.251 174.836 176.117 -0.049 0.000 1.100 196 I CA -0.902 60.301 61.300 -0.160 0.000 1.043 196 I CB 1.359 38.993 38.000 -0.610 0.000 1.239 196 I HN 0.616 nan 8.210 nan 0.000 0.420 197 R N 7.900 128.359 120.500 -0.067 0.000 2.207 197 R HA 0.553 4.892 4.340 -0.001 0.000 0.334 197 R C -1.004 175.370 176.300 0.123 0.000 1.013 197 R CA -0.433 55.668 56.100 0.002 0.000 0.858 197 R CB 1.353 31.439 30.300 -0.357 0.000 1.094 197 R HN 0.596 nan 8.270 nan 0.000 0.457 198 M N 1.880 121.667 119.600 0.311 0.000 2.404 198 M HA 0.357 4.837 4.480 -0.001 0.000 0.338 198 M C 0.179 176.746 176.300 0.445 0.000 1.150 198 M CA -0.821 54.731 55.300 0.421 0.000 1.016 198 M CB 2.096 34.980 32.600 0.474 0.000 1.672 198 M HN 0.608 nan 8.290 nan 0.000 0.448 199 A N 3.050 126.064 122.820 0.324 0.000 2.584 199 A HA 0.119 4.438 4.320 -0.001 0.000 0.239 199 A C -0.031 177.706 177.584 0.255 0.000 1.043 199 A CA 0.548 52.686 52.037 0.169 0.000 0.756 199 A CB -0.015 18.929 19.000 -0.092 0.000 0.963 199 A HN 0.903 nan 8.150 nan 0.000 0.511 200 R N 2.489 123.012 120.500 0.039 0.000 2.637 200 R HA 0.383 4.722 4.340 -0.001 0.000 0.291 200 R C -0.221 176.040 176.300 -0.064 0.000 0.963 200 R CA -0.528 55.483 56.100 -0.147 0.000 0.901 200 R CB 0.529 30.320 30.300 -0.848 0.000 1.160 200 R HN 0.837 nan 8.270 nan 0.000 0.457 201 N N 2.385 121.108 118.700 0.038 0.000 2.735 201 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 201 N C -1.202 174.337 175.510 0.049 0.000 1.083 201 N CA 0.908 53.974 53.050 0.027 0.000 0.703 201 N CB -0.448 38.001 38.487 -0.063 0.000 1.005 201 N HN 0.634 nan 8.380 nan 0.000 0.550 202 K N 0.133 120.605 120.400 0.120 0.000 3.174 202 K HA 0.352 4.671 4.320 -0.001 0.000 0.207 202 K C 0.921 177.641 176.600 0.200 0.000 1.190 202 K CA 0.254 56.626 56.287 0.142 0.000 1.054 202 K CB 0.100 32.695 32.500 0.158 0.000 1.154 202 K HN 0.392 nan 8.250 nan 0.000 0.495 203 G N 2.699 111.586 108.800 0.145 0.000 2.272 203 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.280 203 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.280 203 G C 0.158 175.136 174.900 0.131 0.000 1.067 203 G CA 0.364 45.540 45.100 0.126 0.000 0.902 203 G HN 0.573 nan 8.290 nan 0.000 0.500 204 N N -1.224 117.559 118.700 0.137 0.000 2.708 204 N HA -0.224 4.516 4.740 -0.001 0.000 0.255 204 N C 0.098 175.682 175.510 0.123 0.000 1.046 204 N CA 1.612 54.716 53.050 0.090 0.000 0.715 204 N CB -1.611 36.853 38.487 -0.038 0.000 0.895 204 N HN 1.278 nan 8.380 nan 0.000 0.545 205 H N 0.875 120.021 119.070 0.126 0.000 3.004 205 H HA 0.225 4.780 4.556 -0.001 0.000 0.316 205 H C 1.136 176.527 175.328 0.104 0.000 1.014 205 H CA 1.329 57.446 56.048 0.114 0.000 1.454 205 H CB 0.048 29.917 29.762 0.179 0.000 1.472 205 H HN 0.450 nan 8.280 nan 0.000 0.571 206 c N 3.465 121.812 118.600 -0.421 0.000 4.326 206 c HA -0.171 4.398 4.570 -0.001 0.000 0.284 206 c C 1.730 175.784 174.090 -0.059 0.000 1.419 206 c CA 1.161 57.346 56.329 -0.241 0.000 1.920 206 c CB -2.370 40.029 42.510 -0.185 0.000 1.306 206 c HN 1.482 nan 8.230 nan 0.000 0.786 207 G N -0.431 108.345 108.800 -0.040 0.000 2.179 207 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.257 207 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.257 207 G C 0.570 175.423 174.900 -0.078 0.000 1.010 207 G CA 0.550 45.622 45.100 -0.046 0.000 0.736 207 G HN 0.991 nan 8.290 nan 0.000 0.513 208 I N -0.178 120.357 120.570 -0.058 0.000 2.361 208 I HA 0.082 4.251 4.170 -0.001 0.000 0.251 208 I C 2.413 178.389 176.117 -0.235 0.000 1.133 208 I CA 2.041 63.273 61.300 -0.113 0.000 1.413 208 I CB 0.004 37.951 38.000 -0.088 0.000 1.073 208 I HN 0.388 nan 8.210 nan 0.000 0.424 209 A N -1.021 121.648 122.820 -0.252 0.000 2.379 209 A HA 0.156 4.475 4.320 -0.001 0.000 0.236 209 A C 2.025 179.336 177.584 -0.455 0.000 1.272 209 A CA 0.329 52.179 52.037 -0.311 0.000 0.886 209 A CB -0.269 18.592 19.000 -0.232 0.000 0.962 209 A HN 0.381 nan 8.150 nan 0.000 0.504 210 S N -0.299 115.085 115.700 -0.527 0.000 2.355 210 S HA 0.030 4.500 4.470 -0.001 0.000 0.222 210 S C -0.000 174.003 174.600 -0.994 0.000 1.031 210 S CA 1.130 58.725 58.200 -1.008 0.000 0.993 210 S CB -0.240 62.588 63.200 -0.619 0.000 0.859 210 S HN 0.555 nan 8.310 nan 0.000 0.453 211 F N 1.350 121.275 119.950 -0.041 0.000 2.710 211 F HA 0.422 4.948 4.527 -0.001 0.000 0.345 211 F C -3.037 172.775 175.800 0.019 0.000 1.362 211 F CA -2.459 55.564 58.000 0.038 0.000 1.175 211 F CB 0.996 40.045 39.000 0.082 0.000 1.561 211 F HN -0.065 nan 8.300 nan 0.000 0.593 212 P HA 0.470 nan 4.420 nan 0.000 0.288 212 P C -0.535 176.867 177.300 0.169 0.000 1.267 212 P CA -0.381 62.773 63.100 0.090 0.000 0.815 212 P CB 1.849 33.549 31.700 0.000 0.000 0.989 213 S N 1.336 117.166 115.700 0.216 0.000 2.579 213 S HA 0.829 5.299 4.470 -0.001 0.000 0.272 213 S C -1.493 173.285 174.600 0.297 0.000 1.141 213 S CA -0.779 57.573 58.200 0.253 0.000 0.843 213 S CB 1.197 64.609 63.200 0.353 0.000 1.122 213 S HN 0.520 nan 8.310 nan 0.000 0.468 214 Y N -1.304 119.042 120.300 0.075 0.000 2.534 214 Y HA 0.909 5.459 4.550 -0.001 0.000 0.345 214 Y C -3.400 172.281 175.900 -0.365 0.000 1.031 214 Y CA -2.538 55.483 58.100 -0.130 0.000 1.022 214 Y CB 1.561 39.963 38.460 -0.097 0.000 1.292 214 Y HN 0.571 nan 8.280 nan 0.000 0.459 215 P HA 0.422 nan 4.420 nan 0.000 0.283 215 P C -1.384 175.818 177.300 -0.163 0.000 1.271 215 P CA -0.431 62.301 63.100 -0.613 0.000 0.841 215 P CB 2.478 33.609 31.700 -0.949 0.000 1.122 216 E N 0.281 120.409 120.200 -0.121 0.000 2.266 216 E HA 0.408 4.757 4.350 -0.001 0.000 0.268 216 E C 0.137 176.715 176.600 -0.037 0.000 0.879 216 E CA -1.005 55.376 56.400 -0.032 0.000 0.762 216 E CB 1.566 31.273 29.700 0.010 0.000 1.199 216 E HN 0.299 nan 8.360 nan 0.000 0.422 217 I N 0.000 120.559 120.570 -0.018 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 217 I CB 0.000 38.001 38.000 0.002 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494