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 1u1d_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.550 174.600 -0.084 0.000 1.055 4 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 4 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 5 D N 1.093 121.435 120.400 -0.097 0.000 2.350 5 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 5 D C 1.040 177.220 176.300 -0.200 0.000 1.031 5 D CA 1.046 54.970 54.000 -0.127 0.000 0.861 5 D CB 0.900 41.641 40.800 -0.099 0.000 0.926 5 D HN 0.686 nan 8.370 nan 0.000 0.520 6 V N -2.789 117.016 119.914 -0.180 0.000 2.919 6 V HA 0.421 4.541 4.120 -0.000 0.000 0.316 6 V C 1.000 177.003 176.094 -0.152 0.000 1.077 6 V CA -0.900 61.272 62.300 -0.213 0.000 0.977 6 V CB 1.346 33.100 31.823 -0.115 0.000 1.039 6 V HN -0.138 nan 8.190 nan 0.000 0.441 7 F N -0.203 119.704 119.950 -0.070 0.000 2.367 7 F HA 0.016 4.543 4.527 0.000 0.000 0.298 7 F C 1.998 177.560 175.800 -0.398 0.000 1.094 7 F CA 1.843 59.721 58.000 -0.203 0.000 1.409 7 F CB 0.171 39.065 39.000 -0.176 0.000 1.064 7 F HN 0.736 nan 8.300 nan 0.000 0.528 8 H N -1.849 117.262 119.070 0.068 0.000 2.381 8 H HA 0.178 4.734 4.556 0.000 0.000 0.252 8 H C 1.887 177.181 175.328 -0.056 0.000 0.920 8 H CA 0.251 56.306 56.048 0.012 0.000 1.100 8 H CB -0.186 29.541 29.762 -0.058 0.000 1.435 8 H HN -0.052 nan 8.280 nan 0.000 0.454 9 L N 0.042 121.243 121.223 -0.037 0.000 2.201 9 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 9 L C 1.088 177.931 176.870 -0.046 0.000 1.105 9 L CA 0.952 55.772 54.840 -0.032 0.000 0.775 9 L CB -0.392 41.622 42.059 -0.075 0.000 0.913 9 L HN 0.579 nan 8.230 nan 0.000 0.440 10 G N 1.022 109.732 108.800 -0.151 0.000 2.256 10 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 10 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 10 G C -0.306 174.538 174.900 -0.093 0.000 1.076 10 G CA -0.014 44.949 45.100 -0.228 0.000 0.882 10 G HN 0.243 nan 8.290 nan 0.000 0.497 11 L N -0.153 121.030 121.223 -0.068 0.000 2.354 11 L HA 0.836 5.176 4.340 -0.000 0.000 0.264 11 L C 0.772 177.611 176.870 -0.052 0.000 1.008 11 L CA -0.724 54.090 54.840 -0.043 0.000 0.819 11 L CB 2.263 44.308 42.059 -0.023 0.000 1.339 11 L HN 0.316 nan 8.230 nan 0.000 0.420 12 T N -3.292 111.237 114.554 -0.043 0.000 2.936 12 T HA 0.291 4.641 4.350 -0.000 0.000 0.282 12 T C 0.727 175.404 174.700 -0.038 0.000 1.003 12 T CA -0.793 61.280 62.100 -0.044 0.000 1.005 12 T CB 1.872 70.717 68.868 -0.038 0.000 1.097 12 T HN 0.637 nan 8.240 nan 0.000 0.532 13 K N 0.156 120.533 120.400 -0.038 0.000 2.147 13 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 13 K C 2.103 178.687 176.600 -0.028 0.000 1.049 13 K CA 1.147 57.414 56.287 -0.032 0.000 0.936 13 K CB -0.224 32.256 32.500 -0.032 0.000 0.722 13 K HN 0.682 nan 8.250 nan 0.000 0.446 14 N N 0.543 119.227 118.700 -0.027 0.000 2.244 14 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 14 N C 0.887 176.383 175.510 -0.024 0.000 1.016 14 N CA 0.929 53.965 53.050 -0.024 0.000 0.866 14 N CB 0.085 38.558 38.487 -0.023 0.000 0.980 14 N HN 0.160 nan 8.380 nan 0.000 0.430 15 D N 0.752 121.137 120.400 -0.026 0.000 2.221 15 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 15 D C 1.821 178.108 176.300 -0.022 0.000 0.982 15 D CA 0.601 54.585 54.000 -0.026 0.000 0.857 15 D CB -0.011 40.773 40.800 -0.027 0.000 0.934 15 D HN 0.268 nan 8.370 nan 0.000 0.475 16 L N 0.085 121.295 121.223 -0.021 0.000 2.179 16 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 16 L C 0.837 177.695 176.870 -0.019 0.000 1.096 16 L CA 0.695 55.523 54.840 -0.020 0.000 0.779 16 L CB -0.262 41.782 42.059 -0.025 0.000 0.922 16 L HN 0.006 nan 8.230 nan 0.000 0.443 17 Q N -0.471 119.317 119.800 -0.020 0.000 2.478 17 Q HA -0.245 4.095 4.340 -0.000 0.000 0.286 17 Q C 0.953 176.941 176.000 -0.019 0.000 1.299 17 Q CA 0.325 56.117 55.803 -0.018 0.000 0.826 17 Q CB -2.006 26.723 28.738 -0.015 0.000 1.199 17 Q HN 0.644 nan 8.270 nan 0.000 0.451 18 G N -1.873 106.913 108.800 -0.023 0.000 2.143 18 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 18 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 18 G C 0.234 175.115 174.900 -0.031 0.000 0.991 18 G CA 0.301 45.386 45.100 -0.025 0.000 0.689 18 G HN 1.096 nan 8.290 nan 0.000 0.522 19 A N -0.103 122.695 122.820 -0.036 0.000 2.462 19 A HA 0.682 5.002 4.320 -0.000 0.000 0.243 19 A C 1.473 179.015 177.584 -0.071 0.000 1.076 19 A CA 1.499 53.507 52.037 -0.048 0.000 0.773 19 A CB 0.370 19.343 19.000 -0.044 0.000 1.010 19 A HN 1.526 nan 8.150 nan 0.000 0.493 20 T N 0.240 114.742 114.554 -0.086 0.000 2.958 20 T HA 0.328 4.678 4.350 -0.000 0.000 0.256 20 T C 0.257 174.846 174.700 -0.184 0.000 0.983 20 T CA 0.049 62.080 62.100 -0.115 0.000 0.924 20 T CB -0.304 68.516 68.868 -0.080 0.000 1.136 20 T HN 0.400 nan 8.240 nan 0.000 0.506 21 L N 1.817 122.942 121.223 -0.163 0.000 2.334 21 L HA 0.823 5.163 4.340 -0.000 0.000 0.276 21 L C -1.097 175.652 176.870 -0.202 0.000 1.014 21 L CA -0.824 53.898 54.840 -0.196 0.000 0.815 21 L CB 1.726 43.716 42.059 -0.115 0.000 1.268 21 L HN 0.293 nan 8.230 nan 0.000 0.428 22 A N 5.448 128.107 122.820 -0.268 0.000 2.381 22 A HA 0.656 4.976 4.320 -0.000 0.000 0.299 22 A C -1.044 176.511 177.584 -0.048 0.000 1.049 22 A CA -0.480 51.463 52.037 -0.158 0.000 0.715 22 A CB 0.940 19.818 19.000 -0.203 0.000 1.222 22 A HN 0.613 nan 8.150 nan 0.000 0.428 23 I N 2.490 123.063 120.570 0.005 0.000 2.371 23 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 23 I C 0.004 176.168 176.117 0.078 0.000 1.028 23 I CA -0.335 60.987 61.300 0.037 0.000 1.345 23 I CB 1.620 39.631 38.000 0.018 0.000 1.407 23 I HN 0.436 nan 8.210 nan 0.000 0.501 24 V N 5.962 125.937 119.914 0.103 0.000 2.266 24 V HA 0.522 4.642 4.120 -0.000 0.000 0.271 24 V C -2.513 173.630 176.094 0.081 0.000 1.032 24 V CA -1.896 60.478 62.300 0.123 0.000 0.806 24 V CB 0.300 32.232 31.823 0.181 0.000 1.052 24 V HN 0.465 nan 8.190 nan 0.000 0.449 25 P HA 0.353 nan 4.420 nan 0.000 0.278 25 P C 0.925 178.252 177.300 0.045 0.000 1.258 25 P CA 0.101 63.226 63.100 0.041 0.000 0.811 25 P CB 2.026 33.739 31.700 0.022 0.000 1.063 26 G N 0.057 108.873 108.800 0.026 0.000 2.408 26 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 26 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 26 G C 0.319 175.220 174.900 0.003 0.000 1.177 26 G CA 0.414 45.525 45.100 0.018 0.000 0.802 26 G HN 0.491 nan 8.290 nan 0.000 0.533 27 D N 0.944 121.341 120.400 -0.004 0.000 2.343 27 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 27 D C -1.070 175.226 176.300 -0.006 0.000 1.187 27 D CA -2.206 51.785 54.000 -0.016 0.000 0.875 27 D CB 2.023 42.809 40.800 -0.022 0.000 1.136 27 D HN 0.046 nan 8.370 nan 0.000 0.469 28 P HA -0.083 nan 4.420 nan 0.000 0.222 28 P C 0.299 177.602 177.300 0.005 0.000 1.147 28 P CA 0.774 63.885 63.100 0.017 0.000 0.790 28 P CB 0.478 32.184 31.700 0.009 0.000 0.780 29 D N -0.703 119.687 120.400 -0.017 0.000 2.349 29 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 29 D C 1.850 178.113 176.300 -0.063 0.000 1.029 29 D CA 0.293 54.273 54.000 -0.034 0.000 0.879 29 D CB 0.092 40.874 40.800 -0.030 0.000 0.906 29 D HN 0.250 nan 8.370 nan 0.000 0.528 30 R N 0.596 121.061 120.500 -0.058 0.000 2.290 30 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 30 R C 1.871 178.105 176.300 -0.111 0.000 0.913 30 R CA 0.078 56.134 56.100 -0.073 0.000 1.040 30 R CB 0.456 30.731 30.300 -0.041 0.000 0.992 30 R HN -0.061 nan 8.270 nan 0.000 0.500 31 V N 0.909 120.752 119.914 -0.117 0.000 2.295 31 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 31 V C 2.244 178.074 176.094 -0.439 0.000 1.049 31 V CA 1.839 64.041 62.300 -0.164 0.000 1.024 31 V CB -0.432 31.370 31.823 -0.034 0.000 0.648 31 V HN 0.378 nan 8.190 nan 0.000 0.447 32 E N 0.265 120.097 120.200 -0.614 0.000 2.153 32 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 32 E C 2.275 178.561 176.600 -0.523 0.000 0.988 32 E CA 1.174 57.022 56.400 -0.920 0.000 0.811 32 E CB 0.018 29.311 29.700 -0.677 0.000 0.746 32 E HN 0.576 nan 8.360 nan 0.000 0.466 33 K N 0.035 120.253 120.400 -0.304 0.000 2.057 33 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 33 K C 2.200 178.706 176.600 -0.157 0.000 1.050 33 K CA 1.090 57.264 56.287 -0.187 0.000 0.935 33 K CB -0.018 32.409 32.500 -0.121 0.000 0.715 33 K HN 0.156 nan 8.250 nan 0.000 0.439 34 I N 0.622 121.100 120.570 -0.153 0.000 2.353 34 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 34 I C 2.352 178.410 176.117 -0.097 0.000 1.119 34 I CA 0.861 62.101 61.300 -0.099 0.000 1.417 34 I CB -0.215 37.746 38.000 -0.066 0.000 1.078 34 I HN 0.095 nan 8.210 nan 0.000 0.421 35 A N 0.664 123.388 122.820 -0.160 0.000 2.015 35 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 35 A C 2.460 180.001 177.584 -0.071 0.000 1.163 35 A CA 1.531 53.513 52.037 -0.091 0.000 0.646 35 A CB -0.642 18.289 19.000 -0.114 0.000 0.806 35 A HN 0.409 nan 8.150 nan 0.000 0.448 36 A N -0.960 121.776 122.820 -0.141 0.000 2.066 36 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 36 A C 1.884 179.444 177.584 -0.040 0.000 1.157 36 A CA 1.135 53.122 52.037 -0.084 0.000 0.670 36 A CB -0.369 18.563 19.000 -0.114 0.000 0.804 36 A HN 0.400 nan 8.150 nan 0.000 0.453 37 L N -1.023 120.174 121.223 -0.042 0.000 2.395 37 L HA 0.138 4.478 4.340 -0.000 0.000 0.218 37 L C 1.133 177.998 176.870 -0.009 0.000 1.130 37 L CA 0.784 55.610 54.840 -0.024 0.000 0.826 37 L CB -0.178 41.864 42.059 -0.028 0.000 0.941 37 L HN 0.377 nan 8.230 nan 0.000 0.451 38 M N -1.455 118.145 119.600 -0.000 0.000 2.654 38 M HA 0.212 4.692 4.480 -0.000 0.000 0.310 38 M C -0.378 175.938 176.300 0.026 0.000 1.211 38 M CA -0.637 54.671 55.300 0.013 0.000 0.947 38 M CB 1.128 33.740 32.600 0.019 0.000 1.647 38 M HN -0.141 nan 8.290 nan 0.000 0.481 39 D N 2.002 122.418 120.400 0.026 0.000 2.382 39 D HA 0.082 4.722 4.640 -0.000 0.000 0.245 39 D C -0.477 175.851 176.300 0.046 0.000 1.120 39 D CA 0.287 54.306 54.000 0.030 0.000 0.890 39 D CB 0.669 41.481 40.800 0.020 0.000 1.201 39 D HN 0.457 nan 8.370 nan 0.000 0.433 40 K N 0.940 121.371 120.400 0.052 0.000 4.856 40 K HA -0.136 4.184 4.320 -0.000 0.000 0.306 40 K C -2.508 174.152 176.600 0.099 0.000 0.895 40 K CA -0.030 56.295 56.287 0.063 0.000 0.963 40 K CB -0.763 31.761 32.500 0.040 0.000 1.737 40 K HN 0.333 nan 8.250 nan 0.000 0.424 41 P HA 0.299 nan 4.420 nan 0.000 0.290 41 P C -0.602 176.853 177.300 0.259 0.000 1.276 41 P CA -0.446 62.836 63.100 0.303 0.000 0.808 41 P CB 1.505 33.447 31.700 0.403 0.000 0.966 42 V N 3.785 123.761 119.914 0.104 0.000 2.577 42 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 42 V C 0.314 175.992 176.094 -0.693 0.000 1.042 42 V CA -0.843 61.311 62.300 -0.243 0.000 0.872 42 V CB 2.133 33.877 31.823 -0.131 0.000 0.998 42 V HN 0.489 nan 8.190 nan 0.000 0.423 43 K N 4.018 123.650 120.400 -1.281 0.000 2.383 43 K HA 0.347 4.667 4.320 -0.000 0.000 0.286 43 K C 0.200 176.438 176.600 -0.602 0.000 1.051 43 K CA -0.101 55.314 56.287 -1.453 0.000 0.974 43 K CB 0.779 32.529 32.500 -1.250 0.000 0.968 43 K HN 0.628 nan 8.250 nan 0.000 0.475 44 L N 2.750 123.728 121.223 -0.408 0.000 2.185 44 L HA 0.222 4.562 4.340 -0.000 0.000 0.198 44 L C 0.530 177.350 176.870 -0.082 0.000 1.079 44 L CA 0.373 55.108 54.840 -0.175 0.000 0.780 44 L CB 0.182 42.188 42.059 -0.089 0.000 0.955 44 L HN 0.696 nan 8.230 nan 0.000 0.462 45 A N -1.298 121.512 122.820 -0.016 0.000 2.574 45 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 45 A C -1.123 176.560 177.584 0.164 0.000 1.062 45 A CA -0.272 51.833 52.037 0.113 0.000 0.686 45 A CB 1.786 20.906 19.000 0.200 0.000 1.285 45 A HN -0.107 nan 8.150 nan 0.000 0.403 46 S N 0.537 116.326 115.700 0.149 0.000 2.774 46 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 46 S C -1.592 172.997 174.600 -0.019 0.000 1.143 46 S CA -0.268 58.002 58.200 0.117 0.000 1.090 46 S CB 0.035 63.269 63.200 0.057 0.000 1.019 46 S HN 0.718 nan 8.310 nan 0.000 0.482 47 H N 2.753 121.917 119.070 0.158 0.000 2.689 47 H HA 0.618 5.174 4.556 -0.000 0.000 0.346 47 H C 0.591 176.033 175.328 0.188 0.000 1.037 47 H CA -0.448 55.701 56.048 0.168 0.000 1.234 47 H CB 1.194 31.073 29.762 0.194 0.000 1.572 47 H HN 0.729 nan 8.280 nan 0.000 0.524 48 R N 0.795 121.397 120.500 0.170 0.000 3.943 48 R HA -0.249 4.091 4.340 -0.000 0.000 0.368 48 R C 0.934 177.178 176.300 -0.094 0.000 0.242 48 R CA 1.996 58.121 56.100 0.043 0.000 1.197 48 R CB -0.767 29.580 30.300 0.078 0.000 0.990 48 R HN 0.824 nan 8.270 nan 0.000 0.565 49 E N 1.718 121.704 120.200 -0.358 0.000 2.481 49 E HA 0.079 4.429 4.350 -0.000 0.000 0.198 49 E C -0.142 176.233 176.600 -0.375 0.000 1.027 49 E CA 0.293 56.452 56.400 -0.402 0.000 0.900 49 E CB 0.302 29.708 29.700 -0.490 0.000 0.993 49 E HN 0.337 nan 8.360 nan 0.000 0.482 50 F N 2.014 122.027 119.950 0.105 0.000 2.371 50 F HA 0.334 4.861 4.527 -0.000 0.000 0.363 50 F C 0.190 176.074 175.800 0.140 0.000 1.122 50 F CA -0.575 57.496 58.000 0.119 0.000 1.129 50 F CB 1.530 40.609 39.000 0.133 0.000 1.173 50 F HN -0.315 nan 8.300 nan 0.000 0.489 51 T N 2.082 116.805 114.554 0.282 0.000 2.792 51 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 51 T C -0.199 174.682 174.700 0.302 0.000 0.990 51 T CA -0.665 61.597 62.100 0.269 0.000 0.960 51 T CB 1.299 70.311 68.868 0.239 0.000 0.939 51 T HN 0.429 nan 8.240 nan 0.000 0.439 52 T N 3.211 117.932 114.554 0.278 0.000 2.807 52 T HA 0.504 4.854 4.350 -0.000 0.000 0.279 52 T C -1.146 173.697 174.700 0.237 0.000 0.993 52 T CA -0.623 61.623 62.100 0.243 0.000 0.970 52 T CB 0.788 69.745 68.868 0.147 0.000 0.950 52 T HN 0.479 nan 8.240 nan 0.000 0.441 53 W N 2.066 123.394 121.300 0.046 0.000 2.785 53 W HA 0.559 5.219 4.660 -0.000 0.000 0.333 53 W C 0.094 176.625 176.519 0.020 0.000 1.062 53 W CA -0.995 56.368 57.345 0.031 0.000 1.233 53 W CB 1.366 30.842 29.460 0.027 0.000 1.413 53 W HN 0.360 nan 8.180 nan 0.000 0.489 54 R N 2.568 123.160 120.500 0.153 0.000 2.255 54 R HA 0.807 5.147 4.340 -0.000 0.000 0.326 54 R C -0.522 175.856 176.300 0.130 0.000 0.986 54 R CA -0.157 56.003 56.100 0.099 0.000 0.847 54 R CB 0.807 31.120 30.300 0.021 0.000 1.111 54 R HN 0.620 nan 8.270 nan 0.000 0.452 55 A N 3.300 126.186 122.820 0.110 0.000 2.483 55 A HA 0.507 4.827 4.320 -0.000 0.000 0.286 55 A C -1.334 176.280 177.584 0.051 0.000 1.207 55 A CA -0.691 51.404 52.037 0.097 0.000 0.764 55 A CB 1.746 20.809 19.000 0.106 0.000 1.341 55 A HN 0.737 nan 8.150 nan 0.000 0.428 56 E N -0.380 119.844 120.200 0.040 0.000 2.234 56 E HA 0.548 4.898 4.350 -0.000 0.000 0.266 56 E C -2.200 174.409 176.600 0.015 0.000 0.877 56 E CA -0.579 55.834 56.400 0.022 0.000 0.758 56 E CB 1.858 31.569 29.700 0.018 0.000 1.170 56 E HN 0.465 nan 8.360 nan 0.000 0.415 57 L N 4.687 125.913 121.223 0.005 0.000 2.372 57 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 57 L C -0.993 175.874 176.870 -0.004 0.000 0.989 57 L CA -0.032 54.808 54.840 -0.000 0.000 0.841 57 L CB 1.229 43.285 42.059 -0.005 0.000 1.225 57 L HN 0.636 nan 8.230 nan 0.000 0.414 58 D N 4.508 124.906 120.400 -0.003 0.000 2.723 58 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 58 D C 0.974 177.271 176.300 -0.004 0.000 1.138 58 D CA 1.339 55.337 54.000 -0.004 0.000 0.676 58 D CB -0.874 39.922 40.800 -0.007 0.000 1.069 58 D HN 1.252 nan 8.370 nan 0.000 0.430 59 G N -0.163 108.636 108.800 -0.002 0.000 2.160 59 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 59 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 59 G C 0.124 175.021 174.900 -0.004 0.000 1.008 59 G CA 0.732 45.831 45.100 -0.002 0.000 0.724 59 G HN 0.411 nan 8.290 nan 0.000 0.514 60 K N 0.462 120.859 120.400 -0.005 0.000 2.482 60 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 60 K C -2.796 173.799 176.600 -0.007 0.000 0.936 60 K CA -1.925 54.356 56.287 -0.009 0.000 0.791 60 K CB 3.306 35.798 32.500 -0.013 0.000 1.213 60 K HN -0.005 nan 8.250 nan 0.000 0.428 61 P HA 0.095 nan 4.420 nan 0.000 0.271 61 P C -0.585 176.708 177.300 -0.011 0.000 1.226 61 P CA -0.268 62.829 63.100 -0.005 0.000 0.765 61 P CB 0.769 32.464 31.700 -0.008 0.000 0.835 62 V N 5.295 125.209 119.914 -0.000 0.000 2.656 62 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 62 V C 0.324 176.427 176.094 0.015 0.000 1.051 62 V CA -0.810 61.485 62.300 -0.007 0.000 0.893 62 V CB 2.343 34.162 31.823 -0.007 0.000 0.999 62 V HN 0.412 nan 8.190 nan 0.000 0.426 63 I N 4.414 124.985 120.570 0.001 0.000 2.385 63 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 63 I C -0.214 175.935 176.117 0.052 0.000 0.988 63 I CA -0.381 60.938 61.300 0.033 0.000 1.265 63 I CB 1.915 39.920 38.000 0.009 0.000 1.388 63 I HN 0.300 nan 8.210 nan 0.000 0.480 64 V N 5.806 125.784 119.914 0.108 0.000 2.378 64 V HA 0.386 4.506 4.120 -0.000 0.000 0.288 64 V C -0.292 175.896 176.094 0.157 0.000 1.016 64 V CA -0.516 61.852 62.300 0.112 0.000 0.840 64 V CB 1.862 33.743 31.823 0.096 0.000 0.994 64 V HN 0.875 nan 8.190 nan 0.000 0.431 65 C N 5.235 124.622 119.300 0.145 0.000 2.446 65 C HA 0.672 5.132 4.460 -0.000 0.000 0.329 65 C C 0.598 175.698 174.990 0.185 0.000 1.166 65 C CA -0.454 58.672 59.018 0.180 0.000 1.341 65 C CB 0.935 28.776 27.740 0.168 0.000 1.970 65 C HN 1.039 nan 8.230 nan 0.000 0.452 66 S N 3.573 119.393 115.700 0.200 0.000 2.549 66 S HA 0.292 4.762 4.470 -0.000 0.000 0.279 66 S C 0.996 175.749 174.600 0.256 0.000 1.321 66 S CA 0.415 58.718 58.200 0.172 0.000 1.054 66 S CB 1.286 64.558 63.200 0.119 0.000 0.899 66 S HN 0.997 nan 8.310 nan 0.000 0.497 67 T N -0.152 114.512 114.554 0.185 0.000 3.040 67 T HA 0.518 4.868 4.350 -0.000 0.000 0.252 67 T C 1.224 175.991 174.700 0.111 0.000 1.064 67 T CA 0.319 62.554 62.100 0.225 0.000 1.110 67 T CB -0.939 68.008 68.868 0.133 0.000 0.921 67 T HN 1.959 nan 8.240 nan 0.000 0.480 68 G N 1.365 110.173 108.800 0.014 0.000 2.757 68 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.638 68 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.638 68 G C -0.695 174.192 174.900 -0.023 0.000 1.344 68 G CA -0.601 44.463 45.100 -0.059 0.000 0.855 68 G HN 0.636 nan 8.290 nan 0.000 0.537 69 I N 2.150 122.697 120.570 -0.038 0.000 2.416 69 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 69 I C 1.175 177.287 176.117 -0.008 0.000 1.051 69 I CA 1.221 62.510 61.300 -0.019 0.000 1.375 69 I CB 0.584 38.566 38.000 -0.030 0.000 1.407 69 I HN 2.072 nan 8.210 nan 0.000 0.516 70 G N 3.990 112.793 108.800 0.005 0.000 2.662 70 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 70 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 70 G C 0.530 175.435 174.900 0.009 0.000 1.271 70 G CA -0.450 44.654 45.100 0.007 0.000 0.816 70 G HN 0.922 nan 8.290 nan 0.000 0.608 71 G N 0.095 108.897 108.800 0.004 0.000 2.402 71 G HA2 0.127 4.087 3.960 -0.000 0.000 0.216 71 G HA3 0.127 4.087 3.960 -0.000 0.000 0.216 71 G C 0.144 175.050 174.900 0.011 0.000 1.162 71 G CA 2.004 47.106 45.100 0.003 0.000 0.777 71 G HN 0.690 nan 8.290 nan 0.000 0.539 72 P HA -0.150 nan 4.420 nan 0.000 0.214 72 P C 2.409 179.739 177.300 0.051 0.000 1.163 72 P CA 2.485 65.588 63.100 0.006 0.000 0.889 72 P CB -0.216 31.481 31.700 -0.005 0.000 0.790 73 S N -2.378 113.370 115.700 0.080 0.000 2.436 73 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 73 S C 1.908 176.654 174.600 0.243 0.000 1.014 73 S CA 1.487 59.815 58.200 0.213 0.000 0.950 73 S CB -1.821 61.453 63.200 0.123 0.000 0.784 73 S HN 0.096 nan 8.310 nan 0.000 0.504 74 T N 3.213 117.835 114.554 0.114 0.000 2.746 74 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 74 T C 2.354 177.045 174.700 -0.015 0.000 1.039 74 T CA 1.849 63.981 62.100 0.053 0.000 1.142 74 T CB -0.707 68.162 68.868 0.002 0.000 0.866 74 T HN 0.772 nan 8.240 nan 0.000 0.444 75 S N 1.276 116.979 115.700 0.005 0.000 2.382 75 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 75 S C 2.077 176.687 174.600 0.017 0.000 1.027 75 S CA 0.863 59.078 58.200 0.025 0.000 0.991 75 S CB -0.766 62.553 63.200 0.198 0.000 0.823 75 S HN 0.493 nan 8.310 nan 0.000 0.469 76 I N 2.211 122.776 120.570 -0.008 0.000 2.202 76 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 76 I C 3.111 179.106 176.117 -0.203 0.000 1.091 76 I CA 1.163 62.391 61.300 -0.120 0.000 1.368 76 I CB -0.671 37.188 38.000 -0.236 0.000 1.058 76 I HN 0.437 nan 8.210 nan 0.000 0.410 77 A N 0.332 123.032 122.820 -0.200 0.000 1.877 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 77 A C 2.411 179.950 177.584 -0.076 0.000 1.186 77 A CA 1.882 53.803 52.037 -0.193 0.000 0.620 77 A CB -1.032 17.979 19.000 0.018 0.000 0.822 77 A HN 0.233 nan 8.150 nan 0.000 0.443 78 V N 0.327 120.160 119.914 -0.134 0.000 2.343 78 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 78 V C 2.624 178.616 176.094 -0.170 0.000 1.051 78 V CA 2.448 64.556 62.300 -0.320 0.000 1.036 78 V CB -0.768 30.659 31.823 -0.660 0.000 0.654 78 V HN 0.794 nan 8.190 nan 0.000 0.451 79 E N 0.950 121.084 120.200 -0.111 0.000 2.072 79 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 79 E C 2.063 178.671 176.600 0.013 0.000 0.985 79 E CA 1.882 58.269 56.400 -0.022 0.000 0.801 79 E CB -0.300 29.424 29.700 0.041 0.000 0.750 79 E HN 0.659 nan 8.360 nan 0.000 0.452 80 E N -0.323 119.870 120.200 -0.012 0.000 2.152 80 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 80 E C 2.129 178.736 176.600 0.011 0.000 0.983 80 E CA 0.708 57.097 56.400 -0.019 0.000 0.818 80 E CB -0.033 29.631 29.700 -0.060 0.000 0.758 80 E HN 0.298 nan 8.360 nan 0.000 0.467 81 L N 0.348 121.612 121.223 0.069 0.000 2.093 81 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 81 L C 2.462 179.418 176.870 0.144 0.000 1.085 81 L CA 0.856 55.771 54.840 0.125 0.000 0.755 81 L CB -0.252 41.962 42.059 0.258 0.000 0.904 81 L HN 0.133 nan 8.230 nan 0.000 0.435 82 A N -0.783 122.167 122.820 0.216 0.000 1.930 82 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 82 A C 2.208 179.835 177.584 0.071 0.000 1.175 82 A CA 1.334 53.477 52.037 0.177 0.000 0.627 82 A CB -0.381 18.724 19.000 0.174 0.000 0.815 82 A HN 0.444 nan 8.150 nan 0.000 0.443 83 Q N -0.687 119.137 119.800 0.039 0.000 2.124 83 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 83 Q C 1.817 177.810 176.000 -0.011 0.000 0.977 83 Q CA 1.339 57.143 55.803 0.001 0.000 0.850 83 Q CB -0.230 28.491 28.738 -0.028 0.000 0.901 83 Q HN 0.703 nan 8.270 nan 0.000 0.429 84 L N -1.854 119.364 121.223 -0.007 0.000 2.418 84 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 84 L C 1.263 178.122 176.870 -0.018 0.000 1.125 84 L CA 0.725 55.553 54.840 -0.019 0.000 0.835 84 L CB 0.318 42.364 42.059 -0.021 0.000 0.953 84 L HN 0.394 nan 8.230 nan 0.000 0.454 85 G N -0.657 108.137 108.800 -0.010 0.000 2.234 85 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.153 85 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.153 85 G C 0.099 174.971 174.900 -0.047 0.000 1.013 85 G CA -0.795 44.292 45.100 -0.021 0.000 0.712 85 G HN 0.010 nan 8.290 nan 0.000 0.491 86 I N 1.244 121.774 120.570 -0.066 0.000 2.496 86 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 86 I C 1.180 177.188 176.117 -0.181 0.000 1.080 86 I CA -0.014 61.159 61.300 -0.211 0.000 1.404 86 I CB 1.146 38.911 38.000 -0.392 0.000 1.403 86 I HN 0.056 nan 8.210 nan 0.000 0.539 87 R N 3.027 123.399 120.500 -0.212 0.000 2.394 87 R HA 0.196 4.536 4.340 -0.000 0.000 0.220 87 R C -0.132 176.114 176.300 -0.091 0.000 0.887 87 R CA 0.254 56.311 56.100 -0.072 0.000 1.034 87 R CB 0.495 30.777 30.300 -0.031 0.000 1.179 87 R HN 0.519 nan 8.270 nan 0.000 0.561 88 T N 1.212 115.586 114.554 -0.300 0.000 2.848 88 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 88 T C -0.959 173.486 174.700 -0.425 0.000 0.995 88 T CA -0.304 61.676 62.100 -0.199 0.000 0.970 88 T CB 1.318 70.118 68.868 -0.114 0.000 0.976 88 T HN -0.167 nan 8.240 nan 0.000 0.441 89 F N 2.457 122.400 119.950 -0.013 0.000 2.493 89 F HA 0.579 5.106 4.527 -0.000 0.000 0.329 89 F C -0.327 175.466 175.800 -0.013 0.000 1.126 89 F CA -1.042 56.950 58.000 -0.013 0.000 0.937 89 F CB 1.384 40.372 39.000 -0.020 0.000 1.146 89 F HN 0.224 nan 8.300 nan 0.000 0.442 90 L N 4.271 125.572 121.223 0.130 0.000 2.316 90 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 90 L C -0.112 176.803 176.870 0.074 0.000 1.006 90 L CA -0.624 54.261 54.840 0.074 0.000 0.836 90 L CB 1.743 43.816 42.059 0.023 0.000 1.221 90 L HN 0.575 nan 8.230 nan 0.000 0.418 91 R N 4.265 124.803 120.500 0.063 0.000 2.265 91 R HA 0.461 4.801 4.340 -0.000 0.000 0.314 91 R C -0.884 175.430 176.300 0.023 0.000 1.053 91 R CA -0.422 55.706 56.100 0.047 0.000 0.931 91 R CB 1.145 31.467 30.300 0.037 0.000 1.024 91 R HN 0.508 nan 8.270 nan 0.000 0.457 92 I N 4.492 125.074 120.570 0.020 0.000 2.389 92 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 92 I C -0.699 175.424 176.117 0.010 0.000 0.999 92 I CA -0.018 61.286 61.300 0.006 0.000 1.129 92 I CB 1.297 39.294 38.000 -0.004 0.000 1.288 92 I HN 0.838 nan 8.210 nan 0.000 0.444 93 G N 4.822 113.627 108.800 0.009 0.000 2.949 93 G HA2 0.657 4.617 3.960 -0.000 0.000 0.285 93 G HA3 0.657 4.617 3.960 -0.000 0.000 0.285 93 G C -0.866 174.044 174.900 0.017 0.000 1.395 93 G CA -0.406 44.702 45.100 0.014 0.000 0.901 93 G HN 0.611 nan 8.290 nan 0.000 0.519 94 T N -2.812 111.757 114.554 0.026 0.000 2.945 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.286 94 T C -0.280 174.447 174.700 0.045 0.000 1.025 94 T CA -0.600 61.521 62.100 0.035 0.000 1.039 94 T CB 2.012 70.904 68.868 0.040 0.000 1.068 94 T HN 0.836 nan 8.240 nan 0.000 0.497 95 T N -0.527 114.055 114.554 0.046 0.000 2.853 95 T HA 0.638 4.988 4.350 -0.000 0.000 0.311 95 T C -0.696 174.029 174.700 0.042 0.000 1.307 95 T CA -0.462 61.664 62.100 0.044 0.000 1.019 95 T CB 1.334 70.217 68.868 0.024 0.000 1.264 95 T HN 1.157 nan 8.240 nan 0.000 0.497 96 G N 1.682 110.507 108.800 0.042 0.000 2.384 96 G HA2 0.651 4.611 3.960 -0.000 0.000 0.316 96 G HA3 0.651 4.611 3.960 -0.000 0.000 0.316 96 G C -0.021 174.892 174.900 0.022 0.000 1.160 96 G CA -0.210 44.910 45.100 0.033 0.000 0.936 96 G HN 0.972 nan 8.290 nan 0.000 0.455 97 A N 2.198 125.010 122.820 -0.013 0.000 2.371 97 A HA 0.555 4.875 4.320 -0.000 0.000 0.257 97 A C 1.079 178.629 177.584 -0.057 0.000 1.089 97 A CA -0.408 51.590 52.037 -0.065 0.000 0.794 97 A CB 0.265 19.207 19.000 -0.097 0.000 1.029 97 A HN 1.256 nan 8.150 nan 0.000 0.488 98 I N -2.049 118.462 120.570 -0.098 0.000 4.154 98 I HA 0.232 4.402 4.170 -0.000 0.000 0.334 98 I C -0.051 176.025 176.117 -0.068 0.000 1.371 98 I CA -0.313 60.950 61.300 -0.061 0.000 1.110 98 I CB 0.181 38.131 38.000 -0.082 0.000 1.085 98 I HN 0.336 nan 8.210 nan 0.000 0.398 99 Q N 2.136 121.853 119.800 -0.137 0.000 2.241 99 Q HA 0.362 4.702 4.340 -0.000 0.000 0.254 99 Q C -1.901 173.994 176.000 -0.174 0.000 0.917 99 Q CA -1.889 53.822 55.803 -0.153 0.000 0.919 99 Q CB 1.787 30.353 28.738 -0.286 0.000 1.237 99 Q HN -0.004 nan 8.270 nan 0.000 0.434 100 P HA -0.154 nan 4.420 nan 0.000 0.220 100 P C 0.911 178.198 177.300 -0.021 0.000 1.148 100 P CA 1.346 64.436 63.100 -0.016 0.000 0.803 100 P CB 0.098 31.823 31.700 0.042 0.000 0.782 101 H N -1.445 117.591 119.070 -0.058 0.000 2.548 101 H HA 0.142 4.698 4.556 0.000 0.000 0.268 101 H C 0.512 175.785 175.328 -0.093 0.000 0.975 101 H CA 0.043 56.059 56.048 -0.053 0.000 1.195 101 H CB -0.649 29.089 29.762 -0.041 0.000 1.397 101 H HN 0.134 nan 8.280 nan 0.000 0.572 102 I N 2.840 123.061 120.570 -0.582 0.000 2.325 102 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 102 I C -0.207 175.826 176.117 -0.141 0.000 1.019 102 I CA -0.247 60.787 61.300 -0.445 0.000 1.302 102 I CB 0.892 38.531 38.000 -0.602 0.000 1.401 102 I HN 0.157 nan 8.210 nan 0.000 0.485 103 N N 4.099 122.795 118.700 -0.006 0.000 2.482 103 N HA 0.420 5.160 4.740 -0.000 0.000 0.279 103 N C -0.868 174.657 175.510 0.026 0.000 1.182 103 N CA -0.895 52.165 53.050 0.017 0.000 0.969 103 N CB 1.589 40.102 38.487 0.044 0.000 1.201 103 N HN 0.204 nan 8.380 nan 0.000 0.523 104 V N 1.060 120.987 119.914 0.021 0.000 2.599 104 V HA 0.237 4.357 4.120 -0.000 0.000 0.300 104 V C 1.353 177.469 176.094 0.036 0.000 1.034 104 V CA 1.292 63.607 62.300 0.026 0.000 1.115 104 V CB 0.083 31.919 31.823 0.020 0.000 0.934 104 V HN 1.086 nan 8.190 nan 0.000 0.485 105 G N 3.662 112.492 108.800 0.050 0.000 2.213 105 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 105 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 105 G C -0.058 174.911 174.900 0.116 0.000 0.992 105 G CA -0.028 45.111 45.100 0.065 0.000 0.632 105 G HN 0.664 nan 8.290 nan 0.000 0.511 106 D N 0.188 120.651 120.400 0.106 0.000 2.357 106 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 106 D C 0.537 176.906 176.300 0.115 0.000 1.153 106 D CA 0.121 54.200 54.000 0.131 0.000 0.918 106 D CB 1.665 42.582 40.800 0.195 0.000 1.181 106 D HN 0.231 nan 8.370 nan 0.000 0.435 107 V N 2.025 121.988 119.914 0.082 0.000 2.459 107 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 107 V C -0.030 176.089 176.094 0.041 0.000 1.029 107 V CA -0.746 61.569 62.300 0.026 0.000 0.874 107 V CB 1.247 33.035 31.823 -0.058 0.000 0.985 107 V HN 0.269 nan 8.190 nan 0.000 0.438 108 L N 5.213 126.458 121.223 0.036 0.000 2.333 108 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 108 L C -0.682 176.196 176.870 0.013 0.000 1.004 108 L CA -0.811 54.056 54.840 0.046 0.000 0.820 108 L CB 1.944 44.027 42.059 0.041 0.000 1.247 108 L HN 0.335 nan 8.230 nan 0.000 0.416 109 V N 1.635 121.557 119.914 0.013 0.000 2.370 109 V HA 0.309 4.429 4.120 -0.000 0.000 0.279 109 V C 0.322 176.419 176.094 0.005 0.000 1.029 109 V CA -0.399 61.900 62.300 -0.002 0.000 0.870 109 V CB 1.579 33.393 31.823 -0.014 0.000 0.984 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 T N 3.548 118.101 114.554 -0.001 0.000 2.743 110 T HA 0.208 4.558 4.350 -0.000 0.000 0.293 110 T C 1.351 176.053 174.700 0.003 0.000 0.945 110 T CA 0.155 62.253 62.100 -0.003 0.000 1.030 110 T CB 1.215 70.076 68.868 -0.011 0.000 0.912 110 T HN 0.969 nan 8.240 nan 0.000 0.483 111 T N 0.984 115.543 114.554 0.008 0.000 2.851 111 T HA 0.437 4.787 4.350 -0.000 0.000 0.262 111 T C 0.774 175.481 174.700 0.013 0.000 1.043 111 T CA 0.312 62.424 62.100 0.020 0.000 1.140 111 T CB 0.136 69.022 68.868 0.029 0.000 0.872 111 T HN 0.748 nan 8.240 nan 0.000 0.446 112 A N -0.035 122.782 122.820 -0.005 0.000 2.601 112 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 112 A C -1.075 176.487 177.584 -0.035 0.000 1.075 112 A CA -0.854 51.174 52.037 -0.014 0.000 0.671 112 A CB 1.329 20.318 19.000 -0.018 0.000 1.277 112 A HN 0.212 nan 8.150 nan 0.000 0.417 113 S N -0.225 115.451 115.700 -0.039 0.000 2.513 113 S HA 0.580 5.050 4.470 -0.000 0.000 0.299 113 S C -0.379 174.166 174.600 -0.092 0.000 1.087 113 S CA -0.559 57.599 58.200 -0.069 0.000 1.012 113 S CB 1.672 64.844 63.200 -0.048 0.000 1.044 113 S HN 0.889 nan 8.310 nan 0.000 0.485 114 V N 3.359 123.165 119.914 -0.181 0.000 2.479 114 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 114 V C 0.632 176.642 176.094 -0.141 0.000 1.031 114 V CA 0.050 62.203 62.300 -0.246 0.000 1.038 114 V CB -0.207 31.252 31.823 -0.606 0.000 0.981 114 V HN 0.696 nan 8.190 nan 0.000 0.478 115 R N 5.303 125.777 120.500 -0.044 0.000 2.891 115 R HA 0.324 4.664 4.340 -0.000 0.000 0.248 115 R C 0.015 176.367 176.300 0.086 0.000 1.439 115 R CA -0.125 55.994 56.100 0.031 0.000 1.288 115 R CB 0.051 30.392 30.300 0.069 0.000 1.212 115 R HN 0.676 nan 8.270 nan 0.000 0.605 116 L N 2.269 123.550 121.223 0.097 0.000 2.912 116 L HA 0.162 4.502 4.340 -0.000 0.000 0.240 116 L C 0.203 177.176 176.870 0.172 0.000 1.262 116 L CA -0.289 54.684 54.840 0.222 0.000 1.058 116 L CB -0.678 41.562 42.059 0.302 0.000 1.383 116 L HN 0.502 nan 8.230 nan 0.000 0.512 117 D N -1.320 119.151 120.400 0.119 0.000 2.497 117 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 117 D C 0.673 177.024 176.300 0.084 0.000 1.039 117 D CA -0.386 53.664 54.000 0.083 0.000 1.052 117 D CB 2.010 42.841 40.800 0.052 0.000 1.344 117 D HN -0.061 nan 8.370 nan 0.000 0.553 118 G N -0.890 107.939 108.800 0.049 0.000 2.673 118 G HA2 0.212 4.172 3.960 -0.000 0.000 0.208 118 G HA3 0.212 4.172 3.960 -0.000 0.000 0.208 118 G C 1.309 176.193 174.900 -0.027 0.000 1.128 118 G CA 0.611 45.737 45.100 0.042 0.000 0.805 118 G HN 0.618 nan 8.290 nan 0.000 0.526 119 A N 1.755 124.515 122.820 -0.101 0.000 1.972 119 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 119 A C 2.686 180.340 177.584 0.117 0.000 1.169 119 A CA 2.428 54.363 52.037 -0.170 0.000 0.635 119 A CB -0.700 18.267 19.000 -0.056 0.000 0.810 119 A HN 0.725 nan 8.150 nan 0.000 0.446 120 S N 0.329 116.120 115.700 0.152 0.000 2.383 120 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 120 S C 1.769 176.517 174.600 0.246 0.000 1.030 120 S CA 1.531 59.863 58.200 0.219 0.000 1.002 120 S CB -0.813 62.467 63.200 0.134 0.000 0.829 120 S HN 0.463 nan 8.310 nan 0.000 0.467 121 L N 0.795 122.143 121.223 0.208 0.000 2.265 121 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 121 L C 2.426 179.399 176.870 0.171 0.000 1.117 121 L CA 1.234 56.187 54.840 0.187 0.000 0.782 121 L CB -0.780 41.387 42.059 0.180 0.000 0.914 121 L HN 0.507 nan 8.230 nan 0.000 0.441 122 H N -1.748 117.279 119.070 -0.071 0.000 2.555 122 H HA 0.003 4.559 4.556 -0.000 0.000 0.269 122 H C 1.317 176.312 175.328 -0.556 0.000 0.988 122 H CA 0.599 56.459 56.048 -0.312 0.000 1.178 122 H CB 0.369 29.879 29.762 -0.421 0.000 1.373 122 H HN 0.356 nan 8.280 nan 0.000 0.588 123 F N -0.357 119.620 119.950 0.045 0.000 2.667 123 F HA 0.428 4.955 4.527 -0.000 0.000 0.288 123 F C 0.839 176.555 175.800 -0.139 0.000 1.086 123 F CA -0.023 57.945 58.000 -0.053 0.000 1.297 123 F CB 1.047 40.002 39.000 -0.076 0.000 1.059 123 F HN -0.042 nan 8.300 nan 0.000 0.624 124 A N 0.442 123.288 122.820 0.043 0.000 2.589 124 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 124 A C -2.803 174.803 177.584 0.037 0.000 1.062 124 A CA -1.439 50.549 52.037 -0.083 0.000 0.686 124 A CB 0.677 19.439 19.000 -0.397 0.000 1.282 124 A HN -0.182 nan 8.150 nan 0.000 0.404 125 P HA 0.106 nan 4.420 nan 0.000 0.270 125 P C 0.878 178.260 177.300 0.138 0.000 1.223 125 P CA -0.289 62.863 63.100 0.086 0.000 0.785 125 P CB 0.670 32.416 31.700 0.076 0.000 0.923 126 L N 1.734 123.027 121.223 0.117 0.000 2.129 126 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 126 L C 2.333 179.283 176.870 0.134 0.000 1.087 126 L CA 1.894 56.808 54.840 0.124 0.000 0.757 126 L CB -1.257 40.862 42.059 0.100 0.000 0.896 126 L HN 0.472 nan 8.230 nan 0.000 0.434 127 E N -1.094 119.183 120.200 0.128 0.000 2.265 127 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 127 E C 0.839 177.515 176.600 0.126 0.000 0.996 127 E CA 0.231 56.696 56.400 0.108 0.000 0.832 127 E CB -0.799 28.955 29.700 0.090 0.000 0.756 127 E HN 0.408 nan 8.360 nan 0.000 0.491 128 F N 4.321 124.294 119.950 0.038 0.000 2.495 128 F HA 0.180 4.707 4.527 0.000 0.000 0.365 128 F C -1.972 173.847 175.800 0.031 0.000 1.090 128 F CA -2.546 55.475 58.000 0.035 0.000 1.235 128 F CB 0.643 39.670 39.000 0.044 0.000 1.119 128 F HN -0.152 nan 8.300 nan 0.000 0.562 129 P HA 0.133 nan 4.420 nan 0.000 0.276 129 P C -1.126 176.171 177.300 -0.005 0.000 1.235 129 P CA -0.354 62.650 63.100 -0.160 0.000 0.772 129 P CB 1.162 32.706 31.700 -0.260 0.000 0.871 130 A N 4.131 126.991 122.820 0.067 0.000 3.048 130 A HA 0.223 4.543 4.320 -0.000 0.000 0.264 130 A C 0.339 177.945 177.584 0.037 0.000 1.796 130 A CA -0.261 51.829 52.037 0.088 0.000 1.445 130 A CB -1.022 18.013 19.000 0.058 0.000 1.074 130 A HN 0.474 nan 8.150 nan 0.000 0.621 131 V N 1.714 121.647 119.914 0.032 0.000 2.481 131 V HA 0.672 4.792 4.120 -0.000 0.000 0.286 131 V C 0.653 176.772 176.094 0.041 0.000 1.042 131 V CA -0.206 62.101 62.300 0.012 0.000 0.928 131 V CB 1.331 33.137 31.823 -0.030 0.000 0.986 131 V HN 0.879 nan 8.190 nan 0.000 0.462 132 A N 4.310 127.153 122.820 0.038 0.000 2.351 132 A HA 0.383 4.703 4.320 -0.000 0.000 0.257 132 A C 0.067 177.694 177.584 0.072 0.000 1.087 132 A CA -0.244 51.822 52.037 0.047 0.000 0.798 132 A CB 0.164 19.184 19.000 0.033 0.000 1.033 132 A HN 1.026 nan 8.150 nan 0.000 0.488 133 D N 0.303 120.748 120.400 0.075 0.000 2.424 133 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 133 D C 0.706 177.074 176.300 0.114 0.000 1.134 133 D CA 0.122 54.181 54.000 0.099 0.000 0.881 133 D CB 0.135 40.984 40.800 0.082 0.000 1.191 133 D HN 0.415 nan 8.370 nan 0.000 0.445 134 F N 2.895 122.851 119.950 0.010 0.000 2.134 134 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 134 F C 1.797 177.600 175.800 0.004 0.000 1.097 134 F CA 1.337 59.340 58.000 0.004 0.000 1.264 134 F CB 0.171 39.172 39.000 0.002 0.000 1.001 134 F HN 0.525 nan 8.300 nan 0.000 0.479 135 E N -0.503 119.651 120.200 -0.077 0.000 2.072 135 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 135 E C 2.327 178.831 176.600 -0.160 0.000 0.985 135 E CA 1.411 57.711 56.400 -0.167 0.000 0.801 135 E CB -0.447 29.242 29.700 -0.019 0.000 0.750 135 E HN 0.452 nan 8.360 nan 0.000 0.452 136 C N 0.523 119.774 119.300 -0.081 0.000 2.446 136 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 136 C C 2.878 177.815 174.990 -0.089 0.000 1.275 136 C CA 1.072 60.054 59.018 -0.060 0.000 1.727 136 C CB -0.897 26.837 27.740 -0.008 0.000 2.010 136 C HN 0.501 nan 8.230 nan 0.000 0.486 137 T N 0.511 115.002 114.554 -0.105 0.000 2.746 137 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 137 T C 1.817 176.412 174.700 -0.175 0.000 1.039 137 T CA 2.150 64.184 62.100 -0.109 0.000 1.142 137 T CB -0.550 68.278 68.868 -0.066 0.000 0.866 137 T HN 0.575 nan 8.240 nan 0.000 0.444 138 T N 2.008 116.369 114.554 -0.323 0.000 2.684 138 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 138 T C 2.393 176.979 174.700 -0.191 0.000 1.036 138 T CA 1.298 63.199 62.100 -0.333 0.000 1.148 138 T CB -0.598 67.943 68.868 -0.546 0.000 0.863 138 T HN 0.445 nan 8.240 nan 0.000 0.436 139 A N 0.881 123.604 122.820 -0.162 0.000 1.933 139 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 139 A C 2.302 179.835 177.584 -0.085 0.000 1.175 139 A CA 1.241 53.215 52.037 -0.105 0.000 0.628 139 A CB -0.793 18.156 19.000 -0.086 0.000 0.814 139 A HN 0.480 nan 8.150 nan 0.000 0.444 140 L N -0.795 120.378 121.223 -0.083 0.000 2.056 140 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 140 L C 2.522 179.350 176.870 -0.070 0.000 1.078 140 L CA 0.903 55.702 54.840 -0.069 0.000 0.749 140 L CB -0.439 41.586 42.059 -0.057 0.000 0.901 140 L HN 0.239 nan 8.230 nan 0.000 0.433 141 V N -0.512 119.357 119.914 -0.075 0.000 2.343 141 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 141 V C 2.521 178.577 176.094 -0.063 0.000 1.051 141 V CA 1.541 63.802 62.300 -0.066 0.000 1.036 141 V CB -0.432 31.352 31.823 -0.065 0.000 0.654 141 V HN 0.415 nan 8.190 nan 0.000 0.451 142 E N 0.312 120.470 120.200 -0.069 0.000 2.106 142 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 142 E C 2.350 178.919 176.600 -0.052 0.000 0.984 142 E CA 1.449 57.815 56.400 -0.058 0.000 0.806 142 E CB -0.450 29.213 29.700 -0.062 0.000 0.750 142 E HN 0.572 nan 8.360 nan 0.000 0.458 143 A N 1.391 124.176 122.820 -0.057 0.000 1.930 143 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 143 A C 2.401 179.948 177.584 -0.062 0.000 1.175 143 A CA 1.792 53.796 52.037 -0.055 0.000 0.627 143 A CB -0.454 18.511 19.000 -0.058 0.000 0.815 143 A HN 0.253 nan 8.150 nan 0.000 0.443 144 A N -0.433 122.344 122.820 -0.071 0.000 1.933 144 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 144 A C 2.346 179.897 177.584 -0.054 0.000 1.175 144 A CA 2.539 54.528 52.037 -0.081 0.000 0.628 144 A CB -0.770 18.180 19.000 -0.084 0.000 0.814 144 A HN 0.670 nan 8.150 nan 0.000 0.444 145 K N -0.608 119.766 120.400 -0.044 0.000 2.228 145 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 145 K C 2.294 178.881 176.600 -0.022 0.000 1.051 145 K CA 1.690 57.959 56.287 -0.030 0.000 0.960 145 K CB -1.027 31.454 32.500 -0.031 0.000 0.743 145 K HN 0.487 nan 8.250 nan 0.000 0.458 146 S N 0.622 116.306 115.700 -0.026 0.000 2.345 146 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 146 S C 2.041 176.635 174.600 -0.010 0.000 1.031 146 S CA 1.447 59.635 58.200 -0.019 0.000 0.984 146 S CB -0.347 62.838 63.200 -0.024 0.000 0.874 146 S HN 0.710 nan 8.310 nan 0.000 0.451 147 I N -0.806 119.758 120.570 -0.011 0.000 3.251 147 I HA 0.409 4.579 4.170 -0.000 0.000 0.277 147 I C 0.779 176.921 176.117 0.042 0.000 1.268 147 I CA 0.577 61.883 61.300 0.010 0.000 1.449 147 I CB -0.493 37.508 38.000 0.001 0.000 1.083 147 I HN 0.332 nan 8.210 nan 0.000 0.464 148 G N 1.111 109.929 108.800 0.029 0.000 3.421 148 G HA2 0.311 4.271 3.960 -0.000 0.000 0.656 148 G HA3 0.311 4.271 3.960 -0.000 0.000 0.656 148 G C -0.500 174.466 174.900 0.110 0.000 1.007 148 G CA -0.309 44.819 45.100 0.048 0.000 0.811 148 G HN 1.184 nan 8.290 nan 0.000 0.433 149 A N 1.976 124.840 122.820 0.074 0.000 2.604 149 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 149 A C 0.063 177.669 177.584 0.036 0.000 1.067 149 A CA 0.083 52.200 52.037 0.134 0.000 0.683 149 A CB 1.298 20.330 19.000 0.054 0.000 1.281 149 A HN 1.554 nan 8.150 nan 0.000 0.407 150 T N 2.834 117.412 114.554 0.041 0.000 2.775 150 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 150 T C -0.004 174.605 174.700 -0.152 0.000 0.909 150 T CA 0.521 62.587 62.100 -0.058 0.000 1.081 150 T CB -0.310 68.552 68.868 -0.010 0.000 0.891 150 T HN 0.596 nan 8.240 nan 0.000 0.544 151 T N 4.558 118.960 114.554 -0.253 0.000 2.823 151 T HA 0.402 4.752 4.350 -0.000 0.000 0.279 151 T C -0.438 174.005 174.700 -0.430 0.000 0.998 151 T CA -0.819 61.138 62.100 -0.239 0.000 0.994 151 T CB 0.918 69.716 68.868 -0.117 0.000 0.960 151 T HN 0.525 nan 8.240 nan 0.000 0.448 152 H N 0.981 120.062 119.070 0.019 0.000 2.529 152 H HA 0.543 5.099 4.556 -0.000 0.000 0.348 152 H C -0.936 174.402 175.328 0.016 0.000 1.079 152 H CA -0.579 55.488 56.048 0.032 0.000 1.198 152 H CB 1.818 31.603 29.762 0.039 0.000 1.521 152 H HN 0.287 nan 8.280 nan 0.000 0.514 153 V N 2.096 122.086 119.914 0.126 0.000 2.417 153 V HA 0.738 4.858 4.120 -0.000 0.000 0.291 153 V C 0.601 176.736 176.094 0.069 0.000 1.024 153 V CA -0.237 62.104 62.300 0.069 0.000 0.861 153 V CB 1.296 33.143 31.823 0.040 0.000 0.985 153 V HN 1.099 nan 8.190 nan 0.000 0.436 154 G N 3.017 111.843 108.800 0.044 0.000 2.399 154 G HA2 0.385 4.345 3.960 -0.000 0.000 0.256 154 G HA3 0.385 4.345 3.960 -0.000 0.000 0.256 154 G C -1.383 173.517 174.900 0.000 0.000 1.236 154 G CA -0.396 44.721 45.100 0.028 0.000 0.914 154 G HN 0.539 nan 8.290 nan 0.000 0.482 155 V N 0.835 120.739 119.914 -0.017 0.000 2.607 155 V HA 0.634 4.754 4.120 -0.000 0.000 0.289 155 V C 0.287 176.328 176.094 -0.090 0.000 1.053 155 V CA -0.069 62.201 62.300 -0.051 0.000 0.996 155 V CB 1.303 33.093 31.823 -0.055 0.000 0.995 155 V HN 0.757 nan 8.190 nan 0.000 0.476 156 T N 3.493 117.981 114.554 -0.111 0.000 2.829 156 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 156 T C -0.043 174.529 174.700 -0.213 0.000 0.999 156 T CA -0.281 61.733 62.100 -0.143 0.000 0.983 156 T CB 1.616 70.434 68.868 -0.085 0.000 0.968 156 T HN 0.918 nan 8.240 nan 0.000 0.446 157 A N 2.391 125.029 122.820 -0.305 0.000 2.302 157 A HA 0.587 4.907 4.320 -0.000 0.000 0.295 157 A C 0.433 177.961 177.584 -0.094 0.000 1.235 157 A CA -0.413 51.411 52.037 -0.355 0.000 0.876 157 A CB 0.253 18.871 19.000 -0.636 0.000 1.133 157 A HN 0.630 nan 8.150 nan 0.000 0.533 158 S N 2.301 117.959 115.700 -0.071 0.000 2.461 158 S HA 0.491 4.961 4.470 -0.000 0.000 0.322 158 S C 0.027 174.644 174.600 0.029 0.000 1.063 158 S CA -0.317 57.882 58.200 -0.002 0.000 1.120 158 S CB 0.247 63.439 63.200 -0.013 0.000 0.968 158 S HN 0.933 nan 8.310 nan 0.000 0.467 159 S N 3.242 118.964 115.700 0.036 0.000 2.509 159 S HA 0.358 4.828 4.470 -0.000 0.000 0.297 159 S C 0.485 175.076 174.600 -0.016 0.000 1.118 159 S CA -0.606 57.595 58.200 0.002 0.000 1.074 159 S CB 1.218 64.361 63.200 -0.095 0.000 1.038 159 S HN 0.709 nan 8.310 nan 0.000 0.498 160 D N 1.797 122.191 120.400 -0.010 0.000 2.363 160 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 160 D C 0.687 176.973 176.300 -0.023 0.000 0.994 160 D CA 0.813 54.811 54.000 -0.003 0.000 0.890 160 D CB 0.205 41.019 40.800 0.023 0.000 0.906 160 D HN 0.717 nan 8.370 nan 0.000 0.530 161 T N -3.930 110.577 114.554 -0.079 0.000 2.916 161 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 161 T C 0.499 175.145 174.700 -0.091 0.000 1.055 161 T CA -0.864 61.204 62.100 -0.054 0.000 1.009 161 T CB 1.235 70.057 68.868 -0.077 0.000 1.118 161 T HN -0.138 nan 8.240 nan 0.000 0.497 162 F N -0.067 119.764 119.950 -0.198 0.000 2.335 162 F HA 0.207 4.734 4.527 0.000 0.000 0.296 162 F C 1.039 176.525 175.800 -0.524 0.000 1.091 162 F CA 0.686 58.453 58.000 -0.388 0.000 1.399 162 F CB -0.064 38.642 39.000 -0.490 0.000 1.067 162 F HN 0.684 nan 8.300 nan 0.000 0.520 163 Y N 0.497 120.749 120.300 -0.080 0.000 2.296 163 Y HA 0.154 4.704 4.550 0.000 0.000 0.271 163 Y C -0.465 175.260 175.900 -0.291 0.000 1.102 163 Y CA 0.409 58.418 58.100 -0.152 0.000 1.147 163 Y CB -1.958 36.494 38.460 -0.013 0.000 1.070 163 Y HN -0.214 nan 8.280 nan 0.000 0.495 164 P HA -0.079 nan 4.420 nan 0.000 0.217 164 P C 1.501 178.532 177.300 -0.448 0.000 1.151 164 P CA 2.159 65.119 63.100 -0.234 0.000 0.828 164 P CB -0.200 31.417 31.700 -0.139 0.000 0.788 165 G N -0.138 108.281 108.800 -0.636 0.000 2.509 165 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 165 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 165 G C 1.320 175.828 174.900 -0.652 0.000 1.124 165 G CA 0.267 44.751 45.100 -1.028 0.000 0.776 165 G HN 0.373 nan 8.290 nan 0.000 0.547 166 Q N -0.552 118.829 119.800 -0.698 0.000 2.172 166 Q HA 0.212 4.552 4.340 -0.000 0.000 0.217 166 Q C -0.062 175.607 176.000 -0.552 0.000 0.832 166 Q CA -0.313 54.824 55.803 -1.109 0.000 1.010 166 Q CB 0.529 28.468 28.738 -1.331 0.000 1.133 166 Q HN 0.517 nan 8.270 nan 0.000 0.489 167 E N 1.664 121.670 120.200 -0.323 0.000 2.228 167 E HA -0.235 4.115 4.350 -0.000 0.000 0.213 167 E C -0.847 175.605 176.600 -0.247 0.000 1.282 167 E CA 0.222 56.482 56.400 -0.233 0.000 0.707 167 E CB -0.360 29.352 29.700 0.020 0.000 1.150 167 E HN 0.339 nan 8.360 nan 0.000 0.362 168 R N 0.120 120.454 120.500 -0.276 0.000 2.254 168 R HA 0.195 4.535 4.340 -0.000 0.000 0.318 168 R C 0.286 176.486 176.300 -0.167 0.000 1.031 168 R CA -0.126 55.910 56.100 -0.106 0.000 0.905 168 R CB 0.503 30.802 30.300 -0.001 0.000 1.050 168 R HN 0.207 nan 8.270 nan 0.000 0.456 169 Y N 0.138 120.475 120.300 0.062 0.000 2.444 169 Y HA -0.009 4.541 4.550 -0.000 0.000 0.249 169 Y C 0.749 176.679 175.900 0.050 0.000 1.134 169 Y CA -0.260 57.869 58.100 0.048 0.000 1.261 169 Y CB 0.516 38.994 38.460 0.030 0.000 1.143 169 Y HN 0.546 nan 8.280 nan 0.000 0.523 170 D N 1.438 121.957 120.400 0.199 0.000 2.767 170 D HA 0.022 4.662 4.640 -0.000 0.000 0.231 170 D C 0.174 176.536 176.300 0.104 0.000 1.105 170 D CA 0.289 54.377 54.000 0.147 0.000 1.024 170 D CB -0.428 40.464 40.800 0.154 0.000 1.123 170 D HN 0.236 nan 8.370 nan 0.000 0.470 171 T N -3.746 110.839 114.554 0.052 0.000 2.831 171 T HA 0.214 4.564 4.350 -0.000 0.000 0.287 171 T C 0.867 175.575 174.700 0.012 0.000 1.070 171 T CA -0.973 61.106 62.100 -0.035 0.000 1.010 171 T CB 1.107 69.927 68.868 -0.080 0.000 1.264 171 T HN 0.111 nan 8.240 nan 0.000 0.532 172 Y N 1.381 121.613 120.300 -0.113 0.000 2.128 172 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 172 Y C 2.769 178.648 175.900 -0.035 0.000 1.154 172 Y CA 2.607 60.665 58.100 -0.071 0.000 1.149 172 Y CB -0.298 38.111 38.460 -0.085 0.000 0.976 172 Y HN 0.744 nan 8.280 nan 0.000 0.505 173 S N -0.995 114.616 115.700 -0.150 0.000 2.425 173 S HA 0.125 4.595 4.470 -0.000 0.000 0.225 173 S C 1.846 176.386 174.600 -0.101 0.000 1.024 173 S CA 0.638 58.715 58.200 -0.204 0.000 0.951 173 S CB -0.511 62.659 63.200 -0.051 0.000 0.796 173 S HN 0.995 nan 8.310 nan 0.000 0.498 174 G N 1.944 110.731 108.800 -0.022 0.000 2.155 174 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 174 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 174 G C 0.011 175.004 174.900 0.156 0.000 0.983 174 G CA 0.433 45.573 45.100 0.067 0.000 0.676 174 G HN 1.024 nan 8.290 nan 0.000 0.528 175 R N -1.472 119.083 120.500 0.092 0.000 2.803 175 R HA 0.835 5.175 4.340 -0.000 0.000 0.276 175 R C -0.980 175.335 176.300 0.026 0.000 0.978 175 R CA -1.063 55.110 56.100 0.122 0.000 0.939 175 R CB 2.226 32.571 30.300 0.076 0.000 1.179 175 R HN 0.253 nan 8.270 nan 0.000 0.472 176 V N 2.597 122.539 119.914 0.047 0.000 2.540 176 V HA 0.272 4.392 4.120 -0.000 0.000 0.302 176 V C -0.074 176.080 176.094 0.099 0.000 1.035 176 V CA -1.092 61.191 62.300 -0.027 0.000 0.873 176 V CB 1.861 33.544 31.823 -0.234 0.000 0.992 176 V HN 0.696 nan 8.190 nan 0.000 0.428 177 V N 5.949 125.943 119.914 0.132 0.000 2.928 177 V HA 0.018 4.138 4.120 -0.000 0.000 0.307 177 V C 1.892 178.091 176.094 0.174 0.000 1.105 177 V CA 0.779 63.177 62.300 0.164 0.000 1.223 177 V CB 0.802 32.747 31.823 0.204 0.000 0.930 177 V HN 0.976 nan 8.190 nan 0.000 0.499 178 R N 3.274 123.849 120.500 0.124 0.000 2.134 178 R HA -0.273 4.067 4.340 -0.000 0.000 0.248 178 R C 1.968 178.304 176.300 0.060 0.000 1.143 178 R CA 2.783 58.935 56.100 0.086 0.000 0.957 178 R CB -0.577 29.761 30.300 0.063 0.000 0.867 178 R HN 1.001 nan 8.270 nan 0.000 0.441 179 H N -1.104 117.939 119.070 -0.044 0.000 2.387 179 H HA -0.140 4.416 4.556 0.000 0.000 0.299 179 H C 1.094 176.221 175.328 -0.334 0.000 1.099 179 H CA 2.320 58.237 56.048 -0.217 0.000 1.315 179 H CB -0.099 29.471 29.762 -0.320 0.000 1.380 179 H HN 0.261 nan 8.280 nan 0.000 0.513 180 F N -0.226 119.765 119.950 0.069 0.000 2.695 180 F HA 0.203 4.730 4.527 -0.000 0.000 0.303 180 F C 0.799 176.593 175.800 -0.010 0.000 1.091 180 F CA -0.301 57.713 58.000 0.023 0.000 1.300 180 F CB 0.404 39.454 39.000 0.083 0.000 1.071 180 F HN -0.182 nan 8.300 nan 0.000 0.578 181 K N 1.016 121.493 120.400 0.129 0.000 2.412 181 K HA 0.174 4.494 4.320 -0.000 0.000 0.284 181 K C 1.071 177.696 176.600 0.042 0.000 1.046 181 K CA 0.845 57.207 56.287 0.125 0.000 0.999 181 K CB 0.437 33.004 32.500 0.112 0.000 0.941 181 K HN 0.415 nan 8.250 nan 0.000 0.474 182 G N 2.207 111.051 108.800 0.074 0.000 2.148 182 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 182 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 182 G C 0.934 175.771 174.900 -0.106 0.000 0.981 182 G CA 0.928 46.025 45.100 -0.005 0.000 0.670 182 G HN 0.653 nan 8.290 nan 0.000 0.528 183 S N -0.809 114.832 115.700 -0.098 0.000 2.387 183 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 183 S C 2.251 176.621 174.600 -0.384 0.000 1.026 183 S CA 1.577 59.580 58.200 -0.328 0.000 0.972 183 S CB -0.260 62.922 63.200 -0.030 0.000 0.814 183 S HN 0.580 nan 8.310 nan 0.000 0.477 184 M N 1.451 121.077 119.600 0.045 0.000 2.086 184 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 184 M C 2.428 178.763 176.300 0.059 0.000 1.067 184 M CA 1.942 57.369 55.300 0.212 0.000 1.116 184 M CB -0.264 32.515 32.600 0.298 0.000 1.348 184 M HN 0.461 nan 8.290 nan 0.000 0.407 185 E N -0.239 119.958 120.200 -0.005 0.000 2.110 185 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 185 E C 1.759 178.313 176.600 -0.078 0.000 0.988 185 E CA 1.640 58.025 56.400 -0.024 0.000 0.804 185 E CB 0.044 29.728 29.700 -0.027 0.000 0.745 185 E HN 0.524 nan 8.360 nan 0.000 0.458 186 E N -0.165 119.906 120.200 -0.215 0.000 2.047 186 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 186 E C 1.648 178.157 176.600 -0.151 0.000 0.987 186 E CA 1.723 57.946 56.400 -0.295 0.000 0.799 186 E CB -0.308 29.046 29.700 -0.577 0.000 0.752 186 E HN 0.378 nan 8.360 nan 0.000 0.449 187 W N 0.727 122.025 121.300 -0.003 0.000 2.358 187 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 187 W C 2.558 179.044 176.519 -0.056 0.000 1.208 187 W CA 0.537 57.857 57.345 -0.041 0.000 1.274 187 W CB -0.223 29.181 29.460 -0.092 0.000 1.138 187 W HN 0.176 nan 8.180 nan 0.000 0.515 188 Q N 0.401 120.293 119.800 0.154 0.000 2.061 188 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 188 Q C 2.506 178.544 176.000 0.063 0.000 0.984 188 Q CA 1.882 57.730 55.803 0.076 0.000 0.846 188 Q CB -0.619 28.148 28.738 0.049 0.000 0.902 188 Q HN 0.334 nan 8.270 nan 0.000 0.421 189 A N 0.326 123.174 122.820 0.046 0.000 2.019 189 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 189 A C 1.828 179.442 177.584 0.050 0.000 1.164 189 A CA 1.142 53.199 52.037 0.032 0.000 0.644 189 A CB -0.320 18.683 19.000 0.004 0.000 0.805 189 A HN 0.313 nan 8.150 nan 0.000 0.449 190 M N -1.263 118.390 119.600 0.089 0.000 2.561 190 M HA 0.170 4.650 4.480 -0.000 0.000 0.238 190 M C 1.291 177.642 176.300 0.086 0.000 1.131 190 M CA 0.754 56.118 55.300 0.106 0.000 1.046 190 M CB 0.257 32.971 32.600 0.190 0.000 1.532 190 M HN 0.600 nan 8.290 nan 0.000 0.497 191 G N 0.670 109.514 108.800 0.074 0.000 2.143 191 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.249 191 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.249 191 G C 0.054 174.976 174.900 0.037 0.000 0.981 191 G CA -0.179 44.955 45.100 0.058 0.000 0.665 191 G HN 0.313 nan 8.290 nan 0.000 0.528 192 V N 1.813 121.746 119.914 0.032 0.000 2.540 192 V HA 0.170 4.290 4.120 -0.000 0.000 0.297 192 V C 1.895 177.939 176.094 -0.084 0.000 1.024 192 V CA 1.061 63.335 62.300 -0.044 0.000 1.105 192 V CB 1.135 32.908 31.823 -0.083 0.000 0.938 192 V HN 0.412 nan 8.190 nan 0.000 0.482 193 M N 3.646 123.182 119.600 -0.106 0.000 2.193 193 M HA 0.068 4.548 4.480 -0.000 0.000 0.265 193 M C 0.698 176.896 176.300 -0.170 0.000 1.071 193 M CA 1.443 56.667 55.300 -0.127 0.000 1.140 193 M CB -0.111 32.434 32.600 -0.091 0.000 1.369 193 M HN 0.988 nan 8.290 nan 0.000 0.423 194 N N -2.315 116.260 118.700 -0.208 0.000 3.046 194 N HA 0.280 5.020 4.740 -0.000 0.000 0.243 194 N C -1.820 173.522 175.510 -0.279 0.000 1.452 194 N CA -0.919 52.010 53.050 -0.202 0.000 0.882 194 N CB 1.057 39.488 38.487 -0.094 0.000 1.425 194 N HN -0.033 nan 8.380 nan 0.000 0.517 195 Y N -0.435 119.816 120.300 -0.082 0.000 2.352 195 Y HA 0.458 5.008 4.550 0.000 0.000 0.339 195 Y C -0.247 175.600 175.900 -0.087 0.000 0.992 195 Y CA -0.399 57.638 58.100 -0.105 0.000 1.100 195 Y CB 1.712 40.088 38.460 -0.141 0.000 1.192 195 Y HN 0.835 nan 8.280 nan 0.000 0.458 196 E N 0.654 120.917 120.200 0.104 0.000 2.391 196 E HA 0.492 4.842 4.350 -0.000 0.000 0.256 196 E C -0.919 175.708 176.600 0.045 0.000 0.975 196 E CA -0.804 55.632 56.400 0.060 0.000 0.881 196 E CB 1.208 30.931 29.700 0.038 0.000 1.728 196 E HN 0.531 nan 8.360 nan 0.000 0.446 197 M N -0.598 119.024 119.600 0.037 0.000 2.340 197 M HA 0.325 4.805 4.480 -0.000 0.000 0.345 197 M C -0.105 176.205 176.300 0.017 0.000 1.008 197 M CA 0.279 55.596 55.300 0.028 0.000 0.987 197 M CB 0.667 33.292 32.600 0.041 0.000 1.598 197 M HN 0.548 nan 8.290 nan 0.000 0.569 198 E N -0.871 119.336 120.200 0.013 0.000 2.535 198 E HA 0.057 4.407 4.350 -0.000 0.000 0.216 198 E C 1.794 178.389 176.600 -0.009 0.000 0.845 198 E CA 0.560 56.962 56.400 0.003 0.000 1.306 198 E CB 0.464 30.168 29.700 0.007 0.000 1.291 198 E HN 0.301 nan 8.360 nan 0.000 0.635 199 S N 0.950 116.646 115.700 -0.006 0.000 2.368 199 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 199 S C 2.234 176.825 174.600 -0.015 0.000 1.030 199 S CA 1.031 59.223 58.200 -0.013 0.000 0.999 199 S CB -0.305 62.887 63.200 -0.012 0.000 0.844 199 S HN 0.227 nan 8.310 nan 0.000 0.459 200 A N 1.791 124.606 122.820 -0.008 0.000 1.883 200 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 200 A C 2.468 180.055 177.584 0.006 0.000 1.186 200 A CA 2.279 54.319 52.037 0.006 0.000 0.624 200 A CB -1.764 17.246 19.000 0.016 0.000 0.822 200 A HN 0.584 nan 8.150 nan 0.000 0.444 201 T N -0.051 114.498 114.554 -0.008 0.000 2.674 201 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 201 T C 1.897 176.523 174.700 -0.125 0.000 1.039 201 T CA 1.515 63.595 62.100 -0.033 0.000 1.150 201 T CB -0.456 68.400 68.868 -0.021 0.000 0.864 201 T HN 0.378 nan 8.240 nan 0.000 0.427 202 L N 0.923 122.076 121.223 -0.117 0.000 1.989 202 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 202 L C 2.231 179.010 176.870 -0.152 0.000 1.071 202 L CA 1.719 56.456 54.840 -0.171 0.000 0.749 202 L CB -0.557 41.435 42.059 -0.112 0.000 0.890 202 L HN 0.241 nan 8.230 nan 0.000 0.431 203 L N -1.232 119.950 121.223 -0.068 0.000 2.056 203 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 203 L C 2.404 179.281 176.870 0.012 0.000 1.078 203 L CA 1.646 56.476 54.840 -0.017 0.000 0.749 203 L CB -1.149 40.918 42.059 0.013 0.000 0.901 203 L HN 0.325 nan 8.230 nan 0.000 0.433 204 T N 0.621 115.183 114.554 0.012 0.000 2.737 204 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 204 T C 1.859 176.498 174.700 -0.101 0.000 1.038 204 T CA 1.912 64.050 62.100 0.062 0.000 1.144 204 T CB -0.250 68.673 68.868 0.092 0.000 0.866 204 T HN 0.443 nan 8.240 nan 0.000 0.434 205 M N 0.190 119.602 119.600 -0.314 0.000 2.296 205 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 205 M C 2.129 178.187 176.300 -0.404 0.000 1.064 205 M CA 1.465 56.368 55.300 -0.661 0.000 1.109 205 M CB -0.939 30.827 32.600 -1.389 0.000 1.396 205 M HN 0.187 nan 8.290 nan 0.000 0.430 206 C N 1.189 120.335 119.300 -0.257 0.000 2.522 206 C HA 0.231 4.691 4.460 -0.000 0.000 0.280 206 C C 3.235 178.215 174.990 -0.016 0.000 1.303 206 C CA 0.886 59.824 59.018 -0.133 0.000 1.709 206 C CB -0.984 26.702 27.740 -0.089 0.000 2.071 206 C HN 0.760 nan 8.230 nan 0.000 0.492 207 A N 1.011 123.860 122.820 0.048 0.000 2.015 207 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 207 A C 2.114 179.815 177.584 0.195 0.000 1.163 207 A CA 2.006 54.146 52.037 0.171 0.000 0.646 207 A CB -0.538 18.635 19.000 0.289 0.000 0.806 207 A HN 0.699 nan 8.150 nan 0.000 0.448 208 S N -1.932 113.767 115.700 -0.002 0.000 2.556 208 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 208 S C 0.933 175.489 174.600 -0.073 0.000 0.970 208 S CA 0.202 58.294 58.200 -0.181 0.000 0.912 208 S CB 0.108 62.971 63.200 -0.562 0.000 0.790 208 S HN 0.623 nan 8.310 nan 0.000 0.504 209 Q N 0.249 120.031 119.800 -0.029 0.000 2.093 209 Q HA 0.343 4.683 4.340 -0.000 0.000 0.217 209 Q C 0.648 176.663 176.000 0.025 0.000 0.785 209 Q CA 0.079 55.880 55.803 -0.004 0.000 1.038 209 Q CB 1.118 29.841 28.738 -0.025 0.000 1.190 209 Q HN 0.639 nan 8.270 nan 0.000 0.468 210 G N 1.526 110.352 108.800 0.043 0.000 2.176 210 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 210 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 210 G C -0.162 174.779 174.900 0.068 0.000 1.024 210 G CA 0.177 45.311 45.100 0.057 0.000 0.755 210 G HN 0.243 nan 8.290 nan 0.000 0.507 211 L N -0.398 120.871 121.223 0.076 0.000 2.325 211 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 211 L C 0.986 177.934 176.870 0.130 0.000 1.023 211 L CA -1.111 53.806 54.840 0.127 0.000 0.811 211 L CB 1.386 43.553 42.059 0.180 0.000 1.249 211 L HN 0.052 nan 8.230 nan 0.000 0.431 212 R N 1.937 122.524 120.500 0.145 0.000 2.308 212 R HA 0.719 5.059 4.340 -0.000 0.000 0.305 212 R C -0.637 175.761 176.300 0.163 0.000 1.053 212 R CA -0.413 55.758 56.100 0.119 0.000 0.957 212 R CB 1.390 31.735 30.300 0.075 0.000 1.022 212 R HN 0.710 nan 8.270 nan 0.000 0.461 213 A N 1.607 124.498 122.820 0.118 0.000 2.422 213 A HA 0.764 5.084 4.320 -0.000 0.000 0.302 213 A C -0.654 176.970 177.584 0.067 0.000 1.041 213 A CA -0.656 51.450 52.037 0.114 0.000 0.708 213 A CB 2.125 21.167 19.000 0.070 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N 0.043 108.879 108.800 0.059 0.000 2.563 214 G HA2 0.659 4.619 3.960 -0.000 0.000 0.302 214 G HA3 0.659 4.619 3.960 -0.000 0.000 0.302 214 G C -1.164 173.750 174.900 0.024 0.000 1.301 214 G CA -0.562 44.554 45.100 0.027 0.000 0.965 214 G HN 0.996 nan 8.290 nan 0.000 0.480 215 M N 2.175 121.780 119.600 0.009 0.000 2.213 215 M HA 0.700 5.180 4.480 -0.000 0.000 0.286 215 M C -1.804 174.493 176.300 -0.004 0.000 1.008 215 M CA -0.870 54.433 55.300 0.005 0.000 0.937 215 M CB 1.856 34.458 32.600 0.003 0.000 1.600 215 M HN 0.573 nan 8.290 nan 0.000 0.450 216 V N 4.108 124.019 119.914 -0.005 0.000 2.841 216 V HA 1.039 5.159 4.120 -0.000 0.000 0.310 216 V C -1.530 174.559 176.094 -0.009 0.000 1.090 216 V CA 0.012 62.304 62.300 -0.014 0.000 0.930 216 V CB 2.033 33.838 31.823 -0.029 0.000 1.014 216 V HN 1.137 nan 8.190 nan 0.000 0.425 217 A N 3.609 126.425 122.820 -0.007 0.000 2.549 217 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 217 A C -0.291 177.298 177.584 0.008 0.000 1.061 217 A CA -0.100 51.939 52.037 0.003 0.000 0.690 217 A CB 1.871 20.876 19.000 0.009 0.000 1.287 217 A HN 1.462 nan 8.150 nan 0.000 0.402 218 G N 0.262 109.072 108.800 0.017 0.000 2.332 218 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 218 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 218 G C -0.470 174.455 174.900 0.041 0.000 1.123 218 G CA -0.345 44.776 45.100 0.035 0.000 0.873 218 G HN 0.914 nan 8.290 nan 0.000 0.460 219 V N 3.891 123.833 119.914 0.048 0.000 2.439 219 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 219 V C 1.258 177.376 176.094 0.040 0.000 1.040 219 V CA 0.124 62.447 62.300 0.038 0.000 1.002 219 V CB 0.455 32.297 31.823 0.032 0.000 1.000 219 V HN 0.769 nan 8.190 nan 0.000 0.477 220 I N 2.949 123.542 120.570 0.038 0.000 4.181 220 I HA 0.456 4.626 4.170 -0.000 0.000 0.331 220 I C 0.268 176.407 176.117 0.036 0.000 1.312 220 I CA 0.328 61.650 61.300 0.037 0.000 1.146 220 I CB 0.790 38.813 38.000 0.039 0.000 1.074 220 I HN 0.376 nan 8.210 nan 0.000 0.402 221 V N 1.600 121.534 119.914 0.034 0.000 2.888 221 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 221 V C -1.436 174.668 176.094 0.017 0.000 1.114 221 V CA -0.571 61.748 62.300 0.031 0.000 0.940 221 V CB 2.483 34.332 31.823 0.043 0.000 1.021 221 V HN 0.318 nan 8.190 nan 0.000 0.426 222 N N 4.028 122.736 118.700 0.013 0.000 2.407 222 N HA 0.365 5.105 4.740 -0.000 0.000 0.277 222 N C 0.577 176.095 175.510 0.014 0.000 0.995 222 N CA -0.632 52.420 53.050 0.002 0.000 0.903 222 N CB 1.823 40.305 38.487 -0.010 0.000 1.218 222 N HN 0.515 nan 8.380 nan 0.000 0.487 223 R N 0.774 121.286 120.500 0.021 0.000 2.235 223 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 223 R C 1.452 177.774 176.300 0.037 0.000 1.059 223 R CA 0.975 57.098 56.100 0.038 0.000 0.997 223 R CB -0.548 29.794 30.300 0.070 0.000 0.884 223 R HN 0.647 nan 8.270 nan 0.000 0.462 224 T N -2.171 112.397 114.554 0.023 0.000 3.100 224 T HA -0.023 4.327 4.350 -0.000 0.000 0.253 224 T C 1.609 176.321 174.700 0.020 0.000 1.118 224 T CA 0.519 62.632 62.100 0.022 0.000 1.058 224 T CB 0.210 69.085 68.868 0.013 0.000 0.953 224 T HN 0.437 nan 8.240 nan 0.000 0.515 225 Q N -0.716 119.096 119.800 0.019 0.000 2.589 225 Q HA 0.377 4.717 4.340 -0.000 0.000 0.216 225 Q C 0.543 176.557 176.000 0.023 0.000 0.774 225 Q CA -0.465 55.350 55.803 0.019 0.000 0.909 225 Q CB 0.668 29.415 28.738 0.015 0.000 1.283 225 Q HN 0.301 nan 8.270 nan 0.000 0.597 226 Q N -0.212 119.603 119.800 0.025 0.000 2.345 226 Q HA 0.175 4.515 4.340 -0.000 0.000 0.275 226 Q C -0.800 175.221 176.000 0.035 0.000 1.063 226 Q CA -0.026 55.794 55.803 0.030 0.000 0.819 226 Q CB 2.621 31.375 28.738 0.026 0.000 1.356 226 Q HN 0.242 nan 8.270 nan 0.000 0.418 227 E N 1.975 122.201 120.200 0.044 0.000 2.216 227 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 227 E C -0.186 176.452 176.600 0.062 0.000 0.973 227 E CA 0.744 57.176 56.400 0.054 0.000 0.851 227 E CB 0.387 30.126 29.700 0.066 0.000 0.804 227 E HN 0.544 nan 8.360 nan 0.000 0.477 228 I N 3.426 124.028 120.570 0.054 0.000 2.304 228 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 228 I C -2.079 174.062 176.117 0.040 0.000 1.018 228 I CA -2.152 59.179 61.300 0.051 0.000 1.260 228 I CB 1.263 39.291 38.000 0.046 0.000 1.390 228 I HN 0.003 nan 8.210 nan 0.000 0.475 229 P HA 0.285 nan 4.420 nan 0.000 0.279 229 P C -0.897 176.418 177.300 0.024 0.000 1.252 229 P CA -0.626 62.493 63.100 0.031 0.000 0.811 229 P CB 0.996 32.716 31.700 0.034 0.000 1.035 230 N N 0.143 118.853 118.700 0.018 0.000 2.379 230 N HA 0.323 5.063 4.740 -0.000 0.000 0.284 230 N C 0.945 176.461 175.510 0.010 0.000 1.330 230 N CA -0.198 52.860 53.050 0.013 0.000 0.933 230 N CB -0.394 38.099 38.487 0.010 0.000 1.078 230 N HN 0.278 nan 8.380 nan 0.000 0.490 231 A N -1.599 121.225 122.820 0.006 0.000 1.999 231 A HA 0.120 4.440 4.320 -0.000 0.000 0.200 231 A C 2.034 179.618 177.584 0.001 0.000 1.363 231 A CA 0.134 52.172 52.037 0.003 0.000 0.844 231 A CB -0.784 18.216 19.000 0.001 0.000 0.954 231 A HN 0.727 nan 8.150 nan 0.000 0.481 232 E N -0.014 120.186 120.200 0.000 0.000 2.028 232 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 232 E C 1.869 178.468 176.600 -0.002 0.000 0.988 232 E CA 1.783 58.182 56.400 -0.002 0.000 0.799 232 E CB -0.021 29.677 29.700 -0.004 0.000 0.755 232 E HN 0.554 nan 8.360 nan 0.000 0.447 233 T N 1.040 115.594 114.554 0.000 0.000 2.821 233 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 233 T C 1.836 176.541 174.700 0.008 0.000 1.046 233 T CA 1.160 63.261 62.100 0.001 0.000 1.139 233 T CB -0.153 68.718 68.868 0.004 0.000 0.871 233 T HN 0.170 nan 8.240 nan 0.000 0.454 234 M N 1.200 120.806 119.600 0.011 0.000 2.086 234 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 234 M C 2.765 179.073 176.300 0.012 0.000 1.067 234 M CA 2.105 57.414 55.300 0.014 0.000 1.116 234 M CB -0.290 32.317 32.600 0.012 0.000 1.348 234 M HN 0.332 nan 8.290 nan 0.000 0.407 235 K N -0.383 120.020 120.400 0.006 0.000 2.103 235 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 235 K C 1.583 178.189 176.600 0.009 0.000 1.052 235 K CA 1.803 58.092 56.287 0.003 0.000 0.945 235 K CB -1.032 31.466 32.500 -0.003 0.000 0.722 235 K HN 0.627 nan 8.250 nan 0.000 0.443 236 Q N -0.069 119.735 119.800 0.007 0.000 2.119 236 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 236 Q C 2.214 178.236 176.000 0.036 0.000 0.972 236 Q CA 2.071 57.877 55.803 0.006 0.000 0.847 236 Q CB -0.143 28.585 28.738 -0.018 0.000 0.903 236 Q HN 0.632 nan 8.270 nan 0.000 0.433 237 T N 0.228 114.808 114.554 0.044 0.000 2.821 237 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 237 T C 1.427 176.181 174.700 0.090 0.000 1.046 237 T CA 1.271 63.424 62.100 0.087 0.000 1.139 237 T CB -0.134 68.772 68.868 0.064 0.000 0.871 237 T HN 0.391 nan 8.240 nan 0.000 0.454 238 E N 0.880 121.110 120.200 0.050 0.000 2.047 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 238 E C 2.306 178.925 176.600 0.031 0.000 0.987 238 E CA 1.114 57.531 56.400 0.029 0.000 0.799 238 E CB -0.015 29.691 29.700 0.010 0.000 0.752 238 E HN 0.345 nan 8.360 nan 0.000 0.449 239 S N -0.264 115.459 115.700 0.039 0.000 2.382 239 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 239 S C 1.686 176.336 174.600 0.083 0.000 1.027 239 S CA 1.215 59.438 58.200 0.039 0.000 0.991 239 S CB -0.411 62.806 63.200 0.029 0.000 0.823 239 S HN 0.395 nan 8.310 nan 0.000 0.469 240 H N 1.917 120.979 119.070 -0.013 0.000 2.321 240 H HA 0.099 4.655 4.556 -0.000 0.000 0.300 240 H C 2.112 177.433 175.328 -0.012 0.000 1.087 240 H CA 1.568 57.609 56.048 -0.011 0.000 1.319 240 H CB -0.630 29.127 29.762 -0.008 0.000 1.379 240 H HN 0.312 nan 8.280 nan 0.000 0.501 241 A N -0.269 122.530 122.820 -0.035 0.000 1.929 241 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 241 A C 2.755 180.295 177.584 -0.074 0.000 1.176 241 A CA 1.383 53.362 52.037 -0.097 0.000 0.628 241 A CB -0.843 18.135 19.000 -0.037 0.000 0.816 241 A HN 0.308 nan 8.150 nan 0.000 0.444 242 V N 0.160 120.052 119.914 -0.037 0.000 2.332 242 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 242 V C 2.534 178.603 176.094 -0.040 0.000 1.055 242 V CA 2.475 64.754 62.300 -0.034 0.000 1.038 242 V CB -0.622 31.185 31.823 -0.027 0.000 0.651 242 V HN 0.665 nan 8.190 nan 0.000 0.450 243 K N -0.110 120.266 120.400 -0.040 0.000 2.103 243 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 243 K C 1.881 178.447 176.600 -0.058 0.000 1.048 243 K CA 1.675 57.940 56.287 -0.037 0.000 0.930 243 K CB -0.278 32.214 32.500 -0.013 0.000 0.716 243 K HN 0.454 nan 8.250 nan 0.000 0.444 244 I N -0.428 120.084 120.570 -0.095 0.000 2.252 244 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 244 I C 2.147 178.224 176.117 -0.067 0.000 1.102 244 I CA 0.722 61.964 61.300 -0.097 0.000 1.385 244 I CB -0.212 37.702 38.000 -0.143 0.000 1.064 244 I HN 0.004 nan 8.210 nan 0.000 0.414 245 V N 0.331 120.210 119.914 -0.057 0.000 2.626 245 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 245 V C 2.281 178.355 176.094 -0.033 0.000 1.067 245 V CA 1.532 63.808 62.300 -0.039 0.000 1.081 245 V CB 0.150 31.956 31.823 -0.029 0.000 0.686 245 V HN 0.230 nan 8.190 nan 0.000 0.468 246 V N -0.340 119.554 119.914 -0.033 0.000 2.407 246 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 246 V C 2.462 178.539 176.094 -0.028 0.000 1.041 246 V CA 1.929 64.213 62.300 -0.027 0.000 1.040 246 V CB -0.534 31.275 31.823 -0.024 0.000 0.671 246 V HN 0.584 nan 8.190 nan 0.000 0.455 247 E N 0.973 121.153 120.200 -0.033 0.000 2.106 247 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 247 E C 2.106 178.684 176.600 -0.037 0.000 0.984 247 E CA 1.500 57.880 56.400 -0.033 0.000 0.806 247 E CB -0.396 29.282 29.700 -0.036 0.000 0.750 247 E HN 0.513 nan 8.360 nan 0.000 0.458 248 A N 0.467 123.262 122.820 -0.042 0.000 1.929 248 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 248 A C 2.370 179.930 177.584 -0.040 0.000 1.176 248 A CA 1.607 53.617 52.037 -0.045 0.000 0.628 248 A CB -0.749 18.222 19.000 -0.048 0.000 0.816 248 A HN 0.340 nan 8.150 nan 0.000 0.444 249 A N -0.104 122.696 122.820 -0.034 0.000 2.015 249 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 249 A C 2.183 179.748 177.584 -0.031 0.000 1.163 249 A CA 1.403 53.420 52.037 -0.033 0.000 0.646 249 A CB -0.409 18.573 19.000 -0.029 0.000 0.806 249 A HN 0.549 nan 8.150 nan 0.000 0.448 250 R N -0.867 119.616 120.500 -0.028 0.000 2.096 250 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 250 R C 2.321 178.605 176.300 -0.026 0.000 1.127 250 R CA 1.542 57.627 56.100 -0.025 0.000 0.968 250 R CB -0.208 30.079 30.300 -0.022 0.000 0.861 250 R HN 0.449 nan 8.270 nan 0.000 0.440 251 R N 0.018 120.499 120.500 -0.032 0.000 2.153 251 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 251 R C 1.795 178.075 176.300 -0.034 0.000 1.072 251 R CA 0.784 56.863 56.100 -0.034 0.000 0.990 251 R CB 0.073 30.347 30.300 -0.043 0.000 0.889 251 R HN 0.165 nan 8.270 nan 0.000 0.452 252 L N 0.187 121.389 121.223 -0.035 0.000 2.529 252 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 252 L C 0.602 177.454 176.870 -0.030 0.000 1.113 252 L CA -0.046 54.774 54.840 -0.034 0.000 0.861 252 L CB 0.146 42.183 42.059 -0.037 0.000 1.012 252 L HN 0.066 nan 8.230 nan 0.000 0.461 253 L N 0.000 121.206 121.223 -0.029 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 253 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502