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 1un2_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTIRSASDIR DVFINAGIKG EEYDAAWNSF VVKSLVAQQE KAAADVQLRG DATA SEQUENCE VPAMFVNGKY QLNPQGMDTS NMDVFVQQYA DTVKYLSEXX XXYEDGKQYT DATA SEQUENCE TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL PEGVKMTKYH DATA SEQUENCE VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 2 T N 0.844 115.371 114.554 -0.045 0.000 2.903 2 T HA 0.362 3.744 4.350 -1.613 0.000 0.314 2 T C 0.197 174.861 174.700 -0.060 0.000 1.078 2 T CA 0.379 62.448 62.100 -0.051 0.000 1.114 2 T CB 0.387 69.236 68.868 -0.031 0.000 0.987 2 T HN 0.218 nan 8.240 nan 0.000 0.548 3 I N 2.705 123.228 120.570 -0.079 0.000 2.359 3 I HA 0.355 3.558 4.170 -1.613 0.000 0.284 3 I C 1.123 177.213 176.117 -0.046 0.000 1.018 3 I CA -0.207 61.045 61.300 -0.080 0.000 1.173 3 I CB 1.089 39.007 38.000 -0.136 0.000 1.326 3 I HN 0.562 nan 8.210 nan 0.000 0.462 4 R N 3.060 123.553 120.500 -0.012 0.000 2.509 4 R HA 0.239 3.612 4.340 -1.613 0.000 0.297 4 R C 0.046 176.371 176.300 0.043 0.000 0.951 4 R CA 0.014 56.130 56.100 0.028 0.000 1.103 4 R CB 0.872 31.186 30.300 0.022 0.000 1.283 4 R HN 0.724 nan 8.270 nan 0.000 0.534 5 S N -2.314 113.399 115.700 0.022 0.000 2.661 5 S HA 0.485 3.988 4.470 -1.613 0.000 0.268 5 S C 0.447 175.049 174.600 0.003 0.000 1.162 5 S CA -0.356 57.857 58.200 0.022 0.000 0.817 5 S CB 1.198 64.400 63.200 0.002 0.000 1.141 5 S HN -0.051 nan 8.310 nan 0.000 0.477 6 A N 1.579 124.394 122.820 -0.008 0.000 1.898 6 A HA 0.051 3.404 4.320 -1.613 0.000 0.216 6 A C 2.290 179.794 177.584 -0.134 0.000 1.181 6 A CA 2.283 54.285 52.037 -0.057 0.000 0.620 6 A CB -1.686 17.261 19.000 -0.088 0.000 0.819 6 A HN 1.539 nan 8.150 nan 0.000 0.442 7 S N 0.671 116.297 115.700 -0.124 0.000 2.382 7 S HA -0.192 3.311 4.470 -1.613 0.000 0.228 7 S C 1.403 175.925 174.600 -0.130 0.000 1.027 7 S CA 1.381 59.495 58.200 -0.144 0.000 0.991 7 S CB -0.616 62.520 63.200 -0.107 0.000 0.823 7 S HN 0.525 nan 8.310 nan 0.000 0.469 8 D N 2.097 122.444 120.400 -0.088 0.000 2.123 8 D HA -0.044 3.628 4.640 -1.613 0.000 0.196 8 D C 1.855 178.105 176.300 -0.084 0.000 0.992 8 D CA 1.114 55.068 54.000 -0.077 0.000 0.833 8 D CB -0.492 40.275 40.800 -0.055 0.000 0.954 8 D HN 0.457 nan 8.370 nan 0.000 0.455 9 I N 0.314 120.842 120.570 -0.070 0.000 2.286 9 I HA -0.237 2.966 4.170 -1.613 0.000 0.248 9 I C 2.584 178.657 176.117 -0.073 0.000 1.115 9 I CA 0.813 62.105 61.300 -0.012 0.000 1.392 9 I CB -0.176 37.861 38.000 0.061 0.000 1.065 9 I HN -0.075 nan 8.210 nan 0.000 0.418 10 R N 1.050 121.368 120.500 -0.304 0.000 2.073 10 R HA -0.197 3.176 4.340 -1.613 0.000 0.234 10 R C 1.936 178.025 176.300 -0.352 0.000 1.134 10 R CA 1.981 57.687 56.100 -0.656 0.000 0.952 10 R CB -0.150 29.825 30.300 -0.542 0.000 0.850 10 R HN 0.279 nan 8.270 nan 0.000 0.433 11 D N -0.213 120.068 120.400 -0.199 0.000 2.116 11 D HA -0.162 3.511 4.640 -1.613 0.000 0.193 11 D C 1.921 178.169 176.300 -0.087 0.000 0.998 11 D CA 1.377 55.303 54.000 -0.124 0.000 0.836 11 D CB -0.296 40.447 40.800 -0.094 0.000 0.951 11 D HN 0.099 nan 8.370 nan 0.000 0.449 12 V N 0.540 120.413 119.914 -0.069 0.000 2.295 12 V HA -0.242 2.910 4.120 -1.613 0.000 0.246 12 V C 2.217 178.263 176.094 -0.079 0.000 1.049 12 V CA 1.312 63.567 62.300 -0.075 0.000 1.024 12 V CB -0.592 31.174 31.823 -0.095 0.000 0.648 12 V HN 0.059 nan 8.190 nan 0.000 0.447 13 F N -0.201 119.636 119.950 -0.188 0.000 2.095 13 F HA -0.184 3.375 4.527 -1.613 0.000 0.298 13 F C 2.183 177.911 175.800 -0.120 0.000 1.104 13 F CA 1.883 59.797 58.000 -0.144 0.000 1.232 13 F CB -0.484 38.367 39.000 -0.248 0.000 0.987 13 F HN 0.052 nan 8.300 nan 0.000 0.475 14 I N -0.003 120.572 120.570 0.009 0.000 2.226 14 I HA -0.350 2.853 4.170 -1.613 0.000 0.245 14 I C 1.686 177.793 176.117 -0.017 0.000 1.100 14 I CA 1.746 63.037 61.300 -0.016 0.000 1.374 14 I CB -0.568 37.396 38.000 -0.060 0.000 1.057 14 I HN 0.183 nan 8.210 nan 0.000 0.413 15 N N 0.512 119.190 118.700 -0.036 0.000 2.520 15 N HA -0.059 3.713 4.740 -1.613 0.000 0.185 15 N C 1.588 177.075 175.510 -0.038 0.000 1.068 15 N CA 0.720 53.748 53.050 -0.036 0.000 0.911 15 N CB -0.031 38.430 38.487 -0.044 0.000 0.961 15 N HN 0.330 nan 8.380 nan 0.000 0.446 16 A N 0.076 122.865 122.820 -0.050 0.000 2.178 16 A HA 0.382 3.734 4.320 -1.613 0.000 0.211 16 A C 1.682 179.253 177.584 -0.020 0.000 1.157 16 A CA 0.846 52.847 52.037 -0.058 0.000 0.780 16 A CB 0.068 18.987 19.000 -0.134 0.000 0.828 16 A HN 0.313 nan 8.150 nan 0.000 0.476 17 G N -1.520 107.282 108.800 0.003 0.000 2.205 17 G HA2 -0.128 2.864 3.960 -1.613 0.000 0.180 17 G HA3 -0.128 2.864 3.960 -1.613 0.000 0.180 17 G C -0.071 174.859 174.900 0.051 0.000 1.004 17 G CA -0.091 45.021 45.100 0.021 0.000 0.670 17 G HN 0.279 nan 8.290 nan 0.000 0.496 18 I N 2.648 123.271 120.570 0.088 0.000 2.416 18 I HA 0.306 3.509 4.170 -1.613 0.000 0.288 18 I C 0.874 177.059 176.117 0.112 0.000 1.051 18 I CA -0.175 61.214 61.300 0.148 0.000 1.375 18 I CB 1.016 39.202 38.000 0.309 0.000 1.407 18 I HN 0.002 nan 8.210 nan 0.000 0.516 19 K N 4.311 124.766 120.400 0.093 0.000 2.258 19 K HA 0.214 3.567 4.320 -1.613 0.000 0.264 19 K C 1.288 177.936 176.600 0.081 0.000 1.007 19 K CA 0.071 56.396 56.287 0.063 0.000 0.941 19 K CB 0.635 33.165 32.500 0.050 0.000 0.966 19 K HN 0.836 nan 8.250 nan 0.000 0.480 20 G N 1.619 110.444 108.800 0.041 0.000 2.432 20 G HA2 -0.338 2.655 3.960 -1.613 0.000 0.219 20 G HA3 -0.338 2.655 3.960 -1.613 0.000 0.219 20 G C 1.600 176.551 174.900 0.084 0.000 1.135 20 G CA 1.297 46.421 45.100 0.040 0.000 0.767 20 G HN 0.770 nan 8.290 nan 0.000 0.550 21 E N 1.123 121.359 120.200 0.061 0.000 2.047 21 E HA -0.090 3.293 4.350 -1.613 0.000 0.191 21 E C 2.105 178.748 176.600 0.072 0.000 0.987 21 E CA 1.521 57.955 56.400 0.056 0.000 0.799 21 E CB -0.705 29.017 29.700 0.037 0.000 0.752 21 E HN 0.674 nan 8.360 nan 0.000 0.449 22 E N -1.169 119.081 120.200 0.083 0.000 2.085 22 E HA -0.156 3.226 4.350 -1.613 0.000 0.194 22 E C 2.049 178.714 176.600 0.108 0.000 0.994 22 E CA 1.391 57.843 56.400 0.087 0.000 0.801 22 E CB -0.310 29.448 29.700 0.095 0.000 0.743 22 E HN 0.700 nan 8.360 nan 0.000 0.453 23 Y N 2.049 122.354 120.300 0.008 0.000 2.114 23 Y HA -0.232 3.350 4.550 -1.613 0.000 0.284 23 Y C 1.792 177.696 175.900 0.008 0.000 1.143 23 Y CA 1.907 59.990 58.100 -0.028 0.000 1.135 23 Y CB -0.060 38.347 38.460 -0.089 0.000 0.980 23 Y HN -0.040 nan 8.280 nan 0.000 0.499 24 D N 0.155 120.631 120.400 0.126 0.000 2.117 24 D HA -0.186 3.486 4.640 -1.613 0.000 0.197 24 D C 2.279 178.612 176.300 0.056 0.000 0.987 24 D CA 1.505 55.541 54.000 0.060 0.000 0.829 24 D CB -0.686 40.148 40.800 0.056 0.000 0.961 24 D HN 0.486 nan 8.370 nan 0.000 0.460 25 A N 0.841 123.686 122.820 0.042 0.000 1.902 25 A HA -0.051 3.302 4.320 -1.613 0.000 0.217 25 A C 2.276 179.866 177.584 0.010 0.000 1.181 25 A CA 2.303 54.358 52.037 0.031 0.000 0.623 25 A CB -0.656 18.362 19.000 0.029 0.000 0.818 25 A HN 0.251 nan 8.150 nan 0.000 0.443 26 A N -1.633 121.172 122.820 -0.025 0.000 1.930 26 A HA -0.081 3.272 4.320 -1.613 0.000 0.215 26 A C 2.056 179.570 177.584 -0.117 0.000 1.176 26 A CA 1.052 53.045 52.037 -0.073 0.000 0.632 26 A CB -0.864 18.079 19.000 -0.094 0.000 0.819 26 A HN 0.827 nan 8.150 nan 0.000 0.445 27 W N 1.624 122.702 121.300 -0.370 0.000 2.321 27 W HA -0.186 3.506 4.660 -1.613 0.000 0.306 27 W C 0.739 177.130 176.519 -0.213 0.000 1.217 27 W CA 1.995 59.107 57.345 -0.389 0.000 1.257 27 W CB -0.245 28.947 29.460 -0.447 0.000 1.145 27 W HN 0.418 nan 8.180 nan 0.000 0.509 28 N N 0.812 119.537 118.700 0.040 0.000 2.322 28 N HA -0.057 3.715 4.740 -1.613 0.000 0.194 28 N C 0.639 176.126 175.510 -0.037 0.000 1.126 28 N CA 0.638 53.688 53.050 0.000 0.000 0.845 28 N CB 0.266 38.809 38.487 0.093 0.000 0.976 28 N HN -0.028 nan 8.380 nan 0.000 0.475 29 S N 0.021 115.687 115.700 -0.058 0.000 2.600 29 S HA 0.092 3.595 4.470 -1.613 0.000 0.265 29 S C 1.132 175.729 174.600 -0.006 0.000 1.325 29 S CA -0.753 57.442 58.200 -0.010 0.000 1.002 29 S CB 0.763 63.957 63.200 -0.009 0.000 0.921 29 S HN 0.199 nan 8.310 nan 0.000 0.554 30 F N 1.833 121.739 119.950 -0.073 0.000 2.102 30 F HA -0.046 3.514 4.527 -1.612 0.000 0.298 30 F C 1.997 177.748 175.800 -0.082 0.000 1.105 30 F CA 1.717 59.675 58.000 -0.070 0.000 1.239 30 F CB -0.683 38.288 39.000 -0.049 0.000 0.991 30 F HN 0.402 nan 8.300 nan 0.000 0.474 31 V N -0.133 119.783 119.914 0.004 0.000 2.332 31 V HA -0.300 2.852 4.120 -1.613 0.000 0.248 31 V C 2.369 178.324 176.094 -0.233 0.000 1.055 31 V CA 1.719 63.952 62.300 -0.112 0.000 1.038 31 V CB -0.714 31.121 31.823 0.019 0.000 0.651 31 V HN 0.334 nan 8.190 nan 0.000 0.450 32 V N -0.302 119.482 119.914 -0.217 0.000 2.379 32 V HA -0.237 2.915 4.120 -1.613 0.000 0.245 32 V C 2.408 178.310 176.094 -0.320 0.000 1.044 32 V CA 2.197 64.338 62.300 -0.265 0.000 1.036 32 V CB -0.577 31.069 31.823 -0.295 0.000 0.664 32 V HN 0.560 nan 8.190 nan 0.000 0.453 33 K N 0.126 120.324 120.400 -0.336 0.000 2.074 33 K HA -0.245 3.108 4.320 -1.613 0.000 0.209 33 K C 2.436 178.821 176.600 -0.360 0.000 1.048 33 K CA 1.994 58.079 56.287 -0.336 0.000 0.926 33 K CB -0.328 31.989 32.500 -0.305 0.000 0.713 33 K HN 0.429 nan 8.250 nan 0.000 0.444 34 S N 0.272 115.682 115.700 -0.482 0.000 2.383 34 S HA -0.053 3.450 4.470 -1.613 0.000 0.227 34 S C 1.928 176.356 174.600 -0.286 0.000 1.026 34 S CA 0.773 58.708 58.200 -0.441 0.000 0.981 34 S CB -0.167 62.660 63.200 -0.622 0.000 0.818 34 S HN 0.372 nan 8.310 nan 0.000 0.472 35 L N 1.441 122.502 121.223 -0.270 0.000 2.093 35 L HA -0.008 3.365 4.340 -1.613 0.000 0.208 35 L C 2.683 179.400 176.870 -0.254 0.000 1.085 35 L CA 1.309 56.006 54.840 -0.238 0.000 0.755 35 L CB -0.548 41.386 42.059 -0.209 0.000 0.904 35 L HN 0.436 nan 8.230 nan 0.000 0.435 36 V N -1.200 118.572 119.914 -0.237 0.000 2.427 36 V HA -0.167 2.986 4.120 -1.613 0.000 0.248 36 V C 2.468 178.460 176.094 -0.170 0.000 1.051 36 V CA 1.694 63.875 62.300 -0.198 0.000 1.048 36 V CB -0.457 31.241 31.823 -0.209 0.000 0.666 36 V HN 0.300 nan 8.190 nan 0.000 0.456 37 A N -0.256 122.460 122.820 -0.173 0.000 1.898 37 A HA -0.217 3.135 4.320 -1.613 0.000 0.216 37 A C 2.214 179.731 177.584 -0.111 0.000 1.181 37 A CA 2.072 54.031 52.037 -0.129 0.000 0.620 37 A CB -0.708 18.212 19.000 -0.133 0.000 0.819 37 A HN 0.645 nan 8.150 nan 0.000 0.442 38 Q N -0.197 119.515 119.800 -0.147 0.000 2.172 38 Q HA -0.094 3.278 4.340 -1.613 0.000 0.200 38 Q C 2.042 177.945 176.000 -0.162 0.000 0.964 38 Q CA 1.810 57.545 55.803 -0.114 0.000 0.855 38 Q CB -0.416 28.256 28.738 -0.109 0.000 0.918 38 Q HN 0.751 nan 8.270 nan 0.000 0.444 39 Q N -0.212 119.384 119.800 -0.340 0.000 2.084 39 Q HA -0.205 3.167 4.340 -1.613 0.000 0.202 39 Q C 1.894 177.903 176.000 0.014 0.000 0.978 39 Q CA 1.633 57.213 55.803 -0.371 0.000 0.844 39 Q CB -0.069 28.469 28.738 -0.333 0.000 0.898 39 Q HN 0.596 nan 8.270 nan 0.000 0.426 40 E N 1.061 121.249 120.200 -0.020 0.000 2.072 40 E HA -0.250 3.133 4.350 -1.613 0.000 0.191 40 E C 1.922 178.551 176.600 0.048 0.000 0.985 40 E CA 1.386 57.800 56.400 0.024 0.000 0.801 40 E CB 0.042 29.736 29.700 -0.010 0.000 0.750 40 E HN 0.080 nan 8.360 nan 0.000 0.452 41 K N 0.822 121.242 120.400 0.033 0.000 2.026 41 K HA -0.089 3.264 4.320 -1.613 0.000 0.208 41 K C 1.964 178.615 176.600 0.084 0.000 1.048 41 K CA 1.637 57.948 56.287 0.040 0.000 0.929 41 K CB -0.480 32.034 32.500 0.023 0.000 0.713 41 K HN 0.170 nan 8.250 nan 0.000 0.439 42 A N 0.677 123.606 122.820 0.180 0.000 1.972 42 A HA -0.027 3.325 4.320 -1.613 0.000 0.219 42 A C 2.390 180.128 177.584 0.256 0.000 1.169 42 A CA 1.861 54.071 52.037 0.288 0.000 0.635 42 A CB -0.995 18.328 19.000 0.537 0.000 0.810 42 A HN 0.517 nan 8.150 nan 0.000 0.446 43 A N -0.147 122.785 122.820 0.187 0.000 1.873 43 A HA 0.226 3.579 4.320 -1.613 0.000 0.215 43 A C 2.506 179.997 177.584 -0.155 0.000 1.186 43 A CA 1.858 53.759 52.037 -0.227 0.000 0.616 43 A CB -1.027 17.889 19.000 -0.141 0.000 0.823 43 A HN 1.041 nan 8.150 nan 0.000 0.442 44 A N 0.021 122.815 122.820 -0.043 0.000 1.933 44 A HA -0.194 3.159 4.320 -1.613 0.000 0.218 44 A C 1.716 179.265 177.584 -0.060 0.000 1.175 44 A CA 1.988 53.999 52.037 -0.044 0.000 0.628 44 A CB -0.607 18.384 19.000 -0.014 0.000 0.814 44 A HN 0.441 nan 8.150 nan 0.000 0.444 45 D N -0.575 119.796 120.400 -0.048 0.000 2.178 45 D HA -0.093 3.580 4.640 -1.613 0.000 0.201 45 D C 1.817 178.052 176.300 -0.107 0.000 0.980 45 D CA 1.741 55.708 54.000 -0.055 0.000 0.842 45 D CB -0.115 40.670 40.800 -0.024 0.000 0.948 45 D HN 0.485 nan 8.370 nan 0.000 0.472 46 V N -2.541 117.255 119.914 -0.198 0.000 3.542 46 V HA 0.169 3.322 4.120 -1.613 0.000 0.296 46 V C 0.176 176.173 176.094 -0.162 0.000 1.364 46 V CA -0.287 61.842 62.300 -0.285 0.000 1.118 46 V CB -0.186 31.160 31.823 -0.795 0.000 0.972 46 V HN 0.009 nan 8.190 nan 0.000 0.430 47 Q N -0.023 119.703 119.800 -0.125 0.000 2.452 47 Q HA -0.212 3.160 4.340 -1.613 0.000 0.318 47 Q C -0.099 175.853 176.000 -0.080 0.000 1.386 47 Q CA 0.670 56.423 55.803 -0.083 0.000 0.872 47 Q CB -1.307 27.406 28.738 -0.043 0.000 1.151 47 Q HN 0.689 nan 8.270 nan 0.000 0.417 48 L N 0.720 121.861 121.223 -0.137 0.000 2.534 48 L HA -0.032 3.341 4.340 -1.613 0.000 0.271 48 L C 1.533 178.325 176.870 -0.131 0.000 1.178 48 L CA 1.031 55.808 54.840 -0.105 0.000 0.907 48 L CB 0.466 42.369 42.059 -0.260 0.000 1.164 48 L HN 0.192 nan 8.230 nan 0.000 0.482 49 R N 3.296 123.746 120.500 -0.082 0.000 2.237 49 R HA 0.430 3.802 4.340 -1.613 0.000 0.195 49 R C 0.519 176.704 176.300 -0.192 0.000 0.956 49 R CA 0.307 56.302 56.100 -0.175 0.000 1.029 49 R CB 0.283 30.536 30.300 -0.077 0.000 0.972 49 R HN 0.818 nan 8.270 nan 0.000 0.493 50 G N -0.021 108.803 108.800 0.041 0.000 2.451 50 G HA2 0.395 3.388 3.960 -1.613 0.000 0.292 50 G HA3 0.395 3.388 3.960 -1.613 0.000 0.292 50 G C -1.572 173.491 174.900 0.271 0.000 1.427 50 G CA -0.463 44.763 45.100 0.210 0.000 0.792 50 G HN 0.011 nan 8.290 nan 0.000 0.498 51 V N -2.100 117.965 119.914 0.251 0.000 3.001 51 V HA 0.955 4.107 4.120 -1.613 0.000 0.314 51 V C -2.374 173.824 176.094 0.173 0.000 1.099 51 V CA -2.105 60.310 62.300 0.192 0.000 0.989 51 V CB 1.783 33.681 31.823 0.126 0.000 1.040 51 V HN 0.802 nan 8.190 nan 0.000 0.434 52 P HA 0.711 nan 4.420 nan 0.000 0.274 52 P C -0.642 176.748 177.300 0.150 0.000 1.246 52 P CA -0.141 63.023 63.100 0.107 0.000 0.795 52 P CB 1.481 33.164 31.700 -0.029 0.000 1.006 53 A N 1.060 123.977 122.820 0.163 0.000 2.604 53 A HA 0.727 4.080 4.320 -1.613 0.000 0.295 53 A C -1.340 176.363 177.584 0.198 0.000 1.067 53 A CA -0.622 51.526 52.037 0.186 0.000 0.683 53 A CB 1.628 20.804 19.000 0.293 0.000 1.281 53 A HN 0.594 nan 8.150 nan 0.000 0.407 54 M N 1.304 120.917 119.600 0.021 0.000 2.378 54 M HA 0.760 4.272 4.480 -1.613 0.000 0.289 54 M C -2.259 173.933 176.300 -0.181 0.000 1.136 54 M CA -0.342 55.008 55.300 0.083 0.000 0.917 54 M CB 1.561 34.292 32.600 0.219 0.000 1.669 54 M HN 0.655 nan 8.290 nan 0.000 0.461 55 F N 2.719 122.774 119.950 0.176 0.000 2.551 55 F HA 0.692 4.259 4.527 -1.601 0.000 0.316 55 F C -0.633 175.231 175.800 0.105 0.000 1.089 55 F CA -0.823 57.273 58.000 0.160 0.000 0.915 55 F CB 2.180 41.297 39.000 0.195 0.000 1.186 55 F HN 0.148 nan 8.300 nan 0.000 0.456 56 V N 2.355 122.447 119.914 0.297 0.000 2.357 56 V HA 0.276 3.428 4.120 -1.613 0.000 0.284 56 V C -0.222 175.988 176.094 0.193 0.000 1.018 56 V CA -1.152 61.272 62.300 0.205 0.000 0.841 56 V CB 1.051 32.977 31.823 0.172 0.000 0.991 56 V HN 0.908 nan 8.190 nan 0.000 0.437 57 N N 3.800 122.568 118.700 0.115 0.000 2.725 57 N HA -0.229 3.543 4.740 -1.613 0.000 0.249 57 N C 1.187 176.716 175.510 0.033 0.000 1.103 57 N CA 0.699 53.788 53.050 0.065 0.000 0.707 57 N CB -0.788 37.741 38.487 0.069 0.000 1.043 57 N HN 1.358 nan 8.380 nan 0.000 0.553 58 G N -0.862 107.973 108.800 0.057 0.000 2.200 58 G HA2 -0.415 2.578 3.960 -1.613 0.000 0.268 58 G HA3 -0.415 2.578 3.960 -1.613 0.000 0.268 58 G C 1.068 175.955 174.900 -0.022 0.000 0.986 58 G CA 1.253 46.365 45.100 0.020 0.000 0.677 58 G HN 0.406 nan 8.290 nan 0.000 0.532 59 K N -1.190 119.157 120.400 -0.089 0.000 2.286 59 K HA 0.238 3.591 4.320 -1.613 0.000 0.203 59 K C 0.266 176.629 176.600 -0.395 0.000 1.078 59 K CA 0.703 56.756 56.287 -0.390 0.000 0.957 59 K CB 0.323 32.346 32.500 -0.795 0.000 1.018 59 K HN 0.384 nan 8.250 nan 0.000 0.484 60 Y N 0.958 121.369 120.300 0.185 0.000 2.446 60 Y HA 0.424 4.028 4.550 -1.577 0.000 0.338 60 Y C 0.041 176.064 175.900 0.205 0.000 1.055 60 Y CA -0.856 57.363 58.100 0.199 0.000 1.101 60 Y CB 1.543 40.056 38.460 0.089 0.000 1.221 60 Y HN -0.093 nan 8.280 nan 0.000 0.460 61 Q N 2.904 122.871 119.800 0.279 0.000 2.322 61 Q HA 0.395 3.767 4.340 -1.613 0.000 0.265 61 Q C -1.359 174.611 176.000 -0.050 0.000 0.985 61 Q CA -0.898 54.831 55.803 -0.124 0.000 0.849 61 Q CB 1.029 29.674 28.738 -0.155 0.000 1.274 61 Q HN 0.595 nan 8.270 nan 0.000 0.449 62 L N 3.492 124.617 121.223 -0.164 0.000 2.490 62 L HA 0.081 3.454 4.340 -1.613 0.000 0.274 62 L C 0.108 176.925 176.870 -0.088 0.000 1.201 62 L CA 0.694 55.442 54.840 -0.153 0.000 0.869 62 L CB 0.129 42.003 42.059 -0.307 0.000 1.123 62 L HN 0.719 nan 8.230 nan 0.000 0.484 63 N N 4.932 123.601 118.700 -0.051 0.000 2.851 63 N HA 0.296 4.069 4.740 -1.613 0.000 0.248 63 N C -1.770 173.775 175.510 0.058 0.000 1.221 63 N CA -1.542 51.516 53.050 0.014 0.000 0.847 63 N CB 1.090 39.584 38.487 0.011 0.000 1.150 63 N HN 0.224 nan 8.380 nan 0.000 0.507 64 P HA -0.121 nan 4.420 nan 0.000 0.225 64 P C 0.491 177.950 177.300 0.264 0.000 1.148 64 P CA 1.035 64.350 63.100 0.360 0.000 0.779 64 P CB 0.522 32.594 31.700 0.621 0.000 0.780 65 Q N -0.236 119.651 119.800 0.145 0.000 2.230 65 Q HA 0.062 3.434 4.340 -1.613 0.000 0.202 65 Q C 2.207 178.248 176.000 0.067 0.000 0.963 65 Q CA 1.504 57.357 55.803 0.083 0.000 0.866 65 Q CB -0.987 27.787 28.738 0.060 0.000 0.931 65 Q HN 0.264 nan 8.270 nan 0.000 0.452 66 G N -0.941 107.900 108.800 0.068 0.000 3.371 66 G HA2 0.282 3.274 3.960 -1.613 0.000 0.248 66 G HA3 0.282 3.274 3.960 -1.613 0.000 0.248 66 G C 0.007 174.950 174.900 0.071 0.000 1.161 66 G CA -0.251 44.878 45.100 0.047 0.000 0.796 66 G HN 0.115 nan 8.290 nan 0.000 0.539 67 M N 0.180 119.855 119.600 0.127 0.000 2.528 67 M HA 0.270 3.783 4.480 -1.613 0.000 0.318 67 M C -0.607 175.799 176.300 0.178 0.000 1.195 67 M CA -0.893 54.508 55.300 0.170 0.000 1.000 67 M CB 1.687 34.456 32.600 0.281 0.000 1.615 67 M HN -0.101 nan 8.290 nan 0.000 0.469 68 D N 1.229 121.730 120.400 0.168 0.000 2.363 68 D HA 0.029 3.701 4.640 -1.613 0.000 0.263 68 D C 0.235 176.645 176.300 0.183 0.000 1.258 68 D CA 0.291 54.373 54.000 0.136 0.000 0.907 68 D CB 0.603 41.468 40.800 0.108 0.000 1.107 68 D HN 0.640 nan 8.370 nan 0.000 0.495 69 T N -0.068 114.539 114.554 0.088 0.000 3.248 69 T HA 0.135 3.517 4.350 -1.613 0.000 0.271 69 T C 1.582 176.279 174.700 -0.006 0.000 1.005 69 T CA -0.475 61.629 62.100 0.007 0.000 0.902 69 T CB 0.034 68.813 68.868 -0.148 0.000 1.102 69 T HN 0.125 nan 8.240 nan 0.000 0.548 70 S N 2.603 118.319 115.700 0.027 0.000 2.372 70 S HA -0.113 3.390 4.470 -1.613 0.000 0.227 70 S C 0.911 175.513 174.600 0.004 0.000 1.044 70 S CA 1.828 60.036 58.200 0.013 0.000 1.050 70 S CB -0.357 62.856 63.200 0.023 0.000 0.901 70 S HN 0.999 nan 8.310 nan 0.000 0.447 71 N N -2.161 116.551 118.700 0.020 0.000 2.934 71 N HA 0.452 4.224 4.740 -1.613 0.000 0.253 71 N C 0.107 175.642 175.510 0.040 0.000 1.466 71 N CA -0.722 52.335 53.050 0.011 0.000 0.858 71 N CB 0.154 38.646 38.487 0.008 0.000 1.459 71 N HN -0.190 nan 8.380 nan 0.000 0.532 72 M N 0.317 119.927 119.600 0.018 0.000 2.086 72 M HA -0.019 3.494 4.480 -1.613 0.000 0.261 72 M C 0.774 177.121 176.300 0.078 0.000 1.067 72 M CA 1.815 57.142 55.300 0.045 0.000 1.116 72 M CB -0.798 31.791 32.600 -0.018 0.000 1.348 72 M HN 0.780 nan 8.290 nan 0.000 0.407 73 D N -1.088 119.330 120.400 0.029 0.000 2.103 73 D HA -0.200 3.473 4.640 -1.613 0.000 0.190 73 D C 2.001 178.318 176.300 0.029 0.000 0.997 73 D CA 1.666 55.673 54.000 0.013 0.000 0.833 73 D CB -0.369 40.433 40.800 0.003 0.000 0.961 73 D HN 0.157 nan 8.370 nan 0.000 0.447 74 V N -0.044 119.902 119.914 0.054 0.000 2.392 74 V HA -0.227 2.926 4.120 -1.613 0.000 0.249 74 V C 1.955 178.108 176.094 0.098 0.000 1.059 74 V CA 1.490 63.828 62.300 0.063 0.000 1.051 74 V CB -0.439 31.424 31.823 0.066 0.000 0.658 74 V HN 0.220 nan 8.190 nan 0.000 0.455 75 F N 0.131 120.074 119.950 -0.010 0.000 2.113 75 F HA -0.120 3.459 4.527 -1.581 0.000 0.297 75 F C 2.163 177.970 175.800 0.011 0.000 1.103 75 F CA 2.013 60.016 58.000 0.005 0.000 1.248 75 F CB -0.516 38.477 39.000 -0.011 0.000 0.999 75 F HN -0.014 nan 8.300 nan 0.000 0.475 76 V N 0.380 120.174 119.914 -0.201 0.000 2.343 76 V HA -0.284 2.868 4.120 -1.613 0.000 0.247 76 V C 2.457 178.414 176.094 -0.228 0.000 1.051 76 V CA 1.920 64.023 62.300 -0.329 0.000 1.036 76 V CB -0.716 30.994 31.823 -0.189 0.000 0.654 76 V HN 0.309 nan 8.190 nan 0.000 0.451 77 Q N -0.335 119.392 119.800 -0.121 0.000 2.079 77 Q HA -0.212 3.160 4.340 -1.613 0.000 0.200 77 Q C 2.203 178.155 176.000 -0.081 0.000 0.974 77 Q CA 1.752 57.510 55.803 -0.075 0.000 0.840 77 Q CB -0.457 28.264 28.738 -0.028 0.000 0.898 77 Q HN 0.759 nan 8.270 nan 0.000 0.430 78 Q N -1.243 118.501 119.800 -0.093 0.000 2.172 78 Q HA -0.140 3.232 4.340 -1.613 0.000 0.200 78 Q C 1.751 177.615 176.000 -0.226 0.000 0.964 78 Q CA 0.860 56.596 55.803 -0.111 0.000 0.855 78 Q CB -0.074 28.642 28.738 -0.037 0.000 0.918 78 Q HN 0.473 nan 8.270 nan 0.000 0.444 79 Y N -0.207 119.848 120.300 -0.408 0.000 2.163 79 Y HA -0.130 3.476 4.550 -1.573 0.000 0.288 79 Y C 2.109 177.838 175.900 -0.285 0.000 1.136 79 Y CA 1.291 59.146 58.100 -0.409 0.000 1.147 79 Y CB -0.117 37.970 38.460 -0.622 0.000 0.987 79 Y HN 0.238 nan 8.280 nan 0.000 0.509 80 A N -0.546 122.279 122.820 0.009 0.000 2.125 80 A HA -0.175 3.177 4.320 -1.613 0.000 0.219 80 A C 1.519 179.070 177.584 -0.056 0.000 1.156 80 A CA 2.037 54.066 52.037 -0.012 0.000 0.671 80 A CB -0.627 18.339 19.000 -0.057 0.000 0.794 80 A HN 0.558 nan 8.150 nan 0.000 0.459 81 D N -1.418 118.908 120.400 -0.123 0.000 2.197 81 D HA -0.011 3.662 4.640 -1.613 0.000 0.212 81 D C 2.044 178.187 176.300 -0.261 0.000 0.963 81 D CA 1.546 55.471 54.000 -0.125 0.000 0.864 81 D CB -0.098 40.652 40.800 -0.082 0.000 1.009 81 D HN 0.315 nan 8.370 nan 0.000 0.479 82 T N -0.109 114.123 114.554 -0.538 0.000 2.759 82 T HA -0.124 3.258 4.350 -1.613 0.000 0.269 82 T C 2.052 176.596 174.700 -0.260 0.000 1.042 82 T CA 0.800 62.546 62.100 -0.590 0.000 1.140 82 T CB -0.288 68.211 68.868 -0.615 0.000 0.864 82 T HN -0.029 nan 8.240 nan 0.000 0.455 83 V N 1.165 120.963 119.914 -0.193 0.000 2.358 83 V HA -0.128 3.025 4.120 -1.613 0.000 0.246 83 V C 2.526 178.585 176.094 -0.059 0.000 1.047 83 V CA 1.459 63.703 62.300 -0.092 0.000 1.035 83 V CB -0.497 31.328 31.823 0.004 0.000 0.658 83 V HN 0.415 nan 8.190 nan 0.000 0.452 84 K N -0.627 119.752 120.400 -0.034 0.000 2.009 84 K HA -0.262 3.090 4.320 -1.613 0.000 0.210 84 K C 2.285 178.892 176.600 0.010 0.000 1.049 84 K CA 2.264 58.551 56.287 -0.001 0.000 0.929 84 K CB -0.439 32.076 32.500 0.026 0.000 0.714 84 K HN 0.503 nan 8.250 nan 0.000 0.440 85 Y N 1.638 121.885 120.300 -0.089 0.000 2.053 85 Y HA -0.271 3.295 4.550 -1.639 0.000 0.277 85 Y C 1.786 177.592 175.900 -0.157 0.000 1.159 85 Y CA 1.955 60.014 58.100 -0.067 0.000 1.125 85 Y CB -0.552 37.918 38.460 0.016 0.000 0.969 85 Y HN 0.041 nan 8.280 nan 0.000 0.492 86 L N -0.702 120.280 121.223 -0.402 0.000 2.191 86 L HA -0.150 3.223 4.340 -1.613 0.000 0.212 86 L C 2.056 178.724 176.870 -0.336 0.000 1.103 86 L CA 1.399 55.874 54.840 -0.607 0.000 0.769 86 L CB -0.541 41.210 42.059 -0.514 0.000 0.908 86 L HN 0.109 nan 8.230 nan 0.000 0.438 87 S N -0.526 115.059 115.700 -0.192 0.000 2.667 87 S HA 0.169 3.672 4.470 -1.613 0.000 0.251 87 S C 0.218 174.757 174.600 -0.102 0.000 1.075 87 S CA -0.050 58.090 58.200 -0.100 0.000 1.130 87 S CB -0.348 62.824 63.200 -0.046 0.000 0.795 87 S HN 0.320 nan 8.310 nan 0.000 0.462 94 E N 0.707 120.971 120.200 0.106 0.000 2.242 94 E HA 0.535 3.917 4.350 -1.613 0.000 0.275 94 E C -0.789 175.633 176.600 -0.298 0.000 1.002 94 E CA -0.910 55.499 56.400 0.014 0.000 0.841 94 E CB 1.387 31.070 29.700 -0.030 0.000 1.109 94 E HN 0.564 nan 8.360 nan 0.000 0.394 95 D N -0.090 120.083 120.400 -0.379 0.000 2.424 95 D HA 0.396 4.068 4.640 -1.613 0.000 0.244 95 D C 1.359 177.443 176.300 -0.361 0.000 1.134 95 D CA 2.194 55.786 54.000 -0.680 0.000 0.881 95 D CB 0.525 41.198 40.800 -0.213 0.000 1.191 95 D HN 0.935 nan 8.370 nan 0.000 0.445 96 G N 3.076 111.665 108.800 -0.352 0.000 2.241 96 G HA2 -0.290 2.703 3.960 -1.613 0.000 0.244 96 G HA3 -0.290 2.703 3.960 -1.613 0.000 0.244 96 G C 1.053 175.871 174.900 -0.137 0.000 0.998 96 G CA 0.591 45.590 45.100 -0.169 0.000 0.621 96 G HN 0.537 nan 8.290 nan 0.000 0.519 97 K N -0.469 119.825 120.400 -0.178 0.000 2.530 97 K HA 0.218 3.570 4.320 -1.613 0.000 0.218 97 K C 2.254 178.820 176.600 -0.058 0.000 1.064 97 K CA 0.769 57.006 56.287 -0.084 0.000 1.084 97 K CB -0.224 32.248 32.500 -0.046 0.000 1.392 97 K HN 0.207 nan 8.250 nan 0.000 0.465 98 Q N -0.337 119.452 119.800 -0.019 0.000 2.369 98 Q HA -0.053 3.319 4.340 -1.613 0.000 0.206 98 Q C -0.378 175.663 176.000 0.068 0.000 0.963 98 Q CA 1.036 56.852 55.803 0.023 0.000 0.894 98 Q CB 0.033 28.788 28.738 0.027 0.000 0.965 98 Q HN 0.345 nan 8.270 nan 0.000 0.475 99 Y N -3.635 116.640 120.300 -0.042 0.000 2.638 99 Y HA 0.685 4.262 4.550 -1.622 0.000 0.335 99 Y C -0.842 175.089 175.900 0.051 0.000 1.155 99 Y CA -1.529 56.559 58.100 -0.020 0.000 1.046 99 Y CB 0.779 39.225 38.460 -0.024 0.000 1.303 99 Y HN -0.150 nan 8.280 nan 0.000 0.460 100 T N -1.191 113.453 114.554 0.149 0.000 2.924 100 T HA 0.669 4.051 4.350 -1.613 0.000 0.291 100 T C -0.836 174.064 174.700 0.334 0.000 1.045 100 T CA -0.934 61.230 62.100 0.107 0.000 1.015 100 T CB 1.601 70.509 68.868 0.066 0.000 1.103 100 T HN 0.730 nan 8.240 nan 0.000 0.496 101 T N 2.713 117.428 114.554 0.269 0.000 2.767 101 T HA 0.452 3.834 4.350 -1.613 0.000 0.288 101 T C 0.379 175.158 174.700 0.132 0.000 0.963 101 T CA -0.662 61.597 62.100 0.266 0.000 1.019 101 T CB 0.304 69.325 68.868 0.256 0.000 0.923 101 T HN 0.476 nan 8.240 nan 0.000 0.468 102 L N 2.909 124.187 121.223 0.091 0.000 2.490 102 L HA 0.240 3.613 4.340 -1.613 0.000 0.274 102 L C 2.110 178.999 176.870 0.031 0.000 1.201 102 L CA -0.126 54.761 54.840 0.077 0.000 0.869 102 L CB 0.106 42.210 42.059 0.075 0.000 1.123 102 L HN 0.972 nan 8.230 nan 0.000 0.484 103 E N 4.156 124.377 120.200 0.035 0.000 2.051 103 E HA -0.139 3.243 4.350 -1.613 0.000 0.192 103 E C 0.726 177.329 176.600 0.005 0.000 0.991 103 E CA 1.398 57.811 56.400 0.021 0.000 0.799 103 E CB -0.228 29.484 29.700 0.020 0.000 0.748 103 E HN 0.654 nan 8.360 nan 0.000 0.449 104 K N 1.270 121.670 120.400 0.000 0.000 2.478 104 K HA 0.365 3.717 4.320 -1.613 0.000 0.236 104 K C -2.728 173.860 176.600 -0.021 0.000 1.021 104 K CA -1.867 54.414 56.287 -0.010 0.000 1.010 104 K CB 1.774 34.269 32.500 -0.009 0.000 1.331 104 K HN 0.123 nan 8.250 nan 0.000 0.470 105 P HA -0.084 nan 4.420 nan 0.000 0.266 105 P C -0.534 176.744 177.300 -0.036 0.000 1.186 105 P CA -0.217 62.854 63.100 -0.048 0.000 0.767 105 P CB 0.533 32.195 31.700 -0.063 0.000 0.820 106 V N 2.433 122.325 119.914 -0.038 0.000 2.318 106 V HA 0.450 3.602 4.120 -1.613 0.000 0.271 106 V C 0.588 176.672 176.094 -0.016 0.000 1.030 106 V CA -0.707 61.577 62.300 -0.027 0.000 0.844 106 V CB 0.380 32.181 31.823 -0.038 0.000 1.015 106 V HN 0.691 nan 8.190 nan 0.000 0.460 107 A N 3.685 126.500 122.820 -0.009 0.000 2.354 107 A HA 0.659 4.012 4.320 -1.613 0.000 0.269 107 A C 1.386 178.974 177.584 0.007 0.000 1.109 107 A CA 0.455 52.491 52.037 -0.003 0.000 0.800 107 A CB 0.358 19.357 19.000 -0.002 0.000 1.045 107 A HN 1.991 nan 8.150 nan 0.000 0.489 108 G N -0.116 108.690 108.800 0.010 0.000 2.159 108 G HA2 0.156 3.148 3.960 -1.613 0.000 0.256 108 G HA3 0.156 3.148 3.960 -1.613 0.000 0.256 108 G C 0.549 175.462 174.900 0.023 0.000 0.977 108 G CA 0.429 45.540 45.100 0.018 0.000 0.652 108 G HN 2.098 nan 8.290 nan 0.000 0.531 109 A N 0.540 123.369 122.820 0.015 0.000 2.371 109 A HA 0.735 4.087 4.320 -1.613 0.000 0.257 109 A C -1.030 176.553 177.584 -0.002 0.000 1.089 109 A CA -0.680 51.363 52.037 0.010 0.000 0.794 109 A CB 0.219 19.222 19.000 0.006 0.000 1.029 109 A HN 0.217 nan 8.150 nan 0.000 0.488 110 P HA 0.091 nan 4.420 nan 0.000 0.269 110 P C 0.439 177.730 177.300 -0.015 0.000 1.217 110 P CA -0.128 62.948 63.100 -0.040 0.000 0.783 110 P CB 0.382 32.013 31.700 -0.116 0.000 0.898 111 Q N -0.451 119.346 119.800 -0.004 0.000 2.096 111 Q HA -0.035 3.338 4.340 -1.613 0.000 0.204 111 Q C -0.024 175.992 176.000 0.027 0.000 0.982 111 Q CA 1.059 56.870 55.803 0.014 0.000 0.850 111 Q CB -0.097 28.647 28.738 0.010 0.000 0.901 111 Q HN 0.190 nan 8.270 nan 0.000 0.422 112 V N 1.193 121.115 119.914 0.012 0.000 2.524 112 V HA 0.278 3.430 4.120 -1.613 0.000 0.297 112 V C -1.486 174.598 176.094 -0.016 0.000 1.035 112 V CA -0.686 61.632 62.300 0.030 0.000 0.867 112 V CB 1.843 33.689 31.823 0.040 0.000 1.004 112 V HN 0.098 nan 8.190 nan 0.000 0.426 113 L N 4.753 125.972 121.223 -0.007 0.000 2.343 113 L HA 0.630 4.002 4.340 -1.613 0.000 0.278 113 L C -0.237 176.577 176.870 -0.093 0.000 0.996 113 L CA 0.132 54.873 54.840 -0.165 0.000 0.831 113 L CB 1.587 43.471 42.059 -0.293 0.000 1.232 113 L HN 0.778 nan 8.230 nan 0.000 0.413 114 E N 3.969 124.073 120.200 -0.161 0.000 2.204 114 E HA 0.386 3.769 4.350 -1.613 0.000 0.276 114 E C -1.555 174.945 176.600 -0.166 0.000 0.974 114 E CA -0.600 55.757 56.400 -0.073 0.000 0.815 114 E CB 0.978 30.614 29.700 -0.107 0.000 1.119 114 E HN 0.512 nan 8.360 nan 0.000 0.393 115 F N 4.180 124.219 119.950 0.148 0.000 2.480 115 F HA 0.506 4.063 4.527 -1.616 0.000 0.329 115 F C -0.103 175.763 175.800 0.110 0.000 1.091 115 F CA -0.566 57.524 58.000 0.151 0.000 0.972 115 F CB 1.104 40.199 39.000 0.159 0.000 1.150 115 F HN 0.435 nan 8.300 nan 0.000 0.467 116 F N -0.161 119.748 119.950 -0.068 0.000 2.831 116 F HA 0.791 4.351 4.527 -1.612 0.000 0.318 116 F C -1.255 174.285 175.800 -0.434 0.000 1.174 116 F CA -1.326 56.546 58.000 -0.214 0.000 0.918 116 F CB 1.459 40.303 39.000 -0.260 0.000 1.364 116 F HN 0.341 nan 8.300 nan 0.000 0.475 117 S N 0.041 115.425 115.700 -0.527 0.000 2.536 117 S HA 0.548 4.050 4.470 -1.613 0.000 0.271 117 S C -0.585 173.902 174.600 -0.189 0.000 1.134 117 S CA -0.543 57.215 58.200 -0.737 0.000 0.897 117 S CB 0.827 63.786 63.200 -0.402 0.000 1.094 117 S HN 0.595 nan 8.310 nan 0.000 0.473 118 F N 2.260 122.196 119.950 -0.023 0.000 2.604 118 F HA 0.253 3.814 4.527 -1.610 0.000 0.298 118 F C 1.185 176.912 175.800 -0.121 0.000 1.131 118 F CA 0.382 58.191 58.000 -0.319 0.000 1.457 118 F CB -0.254 38.486 39.000 -0.434 0.000 1.095 118 F HN 0.590 nan 8.300 nan 0.000 0.574 119 F N -1.004 119.066 119.950 0.200 0.000 2.569 119 F HA 0.063 3.622 4.527 -1.614 0.000 0.295 119 F C 1.615 177.522 175.800 0.179 0.000 1.115 119 F CA -0.241 57.856 58.000 0.161 0.000 1.450 119 F CB -0.391 38.664 39.000 0.091 0.000 1.107 119 F HN -0.129 nan 8.300 nan 0.000 0.563 120 C N 3.445 122.968 119.300 0.372 0.000 2.464 120 C HA 0.247 3.740 4.460 -1.613 0.000 0.370 120 C C -0.997 174.207 174.990 0.358 0.000 1.267 120 C CA -1.900 57.299 59.018 0.302 0.000 1.781 120 C CB 0.338 28.214 27.740 0.227 0.000 2.431 120 C HN 0.134 nan 8.230 nan 0.000 0.556 121 P HA -0.114 nan 4.420 nan 0.000 0.216 121 P C 1.068 178.588 177.300 0.367 0.000 1.150 121 P CA 1.602 64.891 63.100 0.316 0.000 0.837 121 P CB -0.064 31.772 31.700 0.226 0.000 0.786 122 H N -1.910 117.256 119.070 0.161 0.000 2.462 122 H HA -0.003 3.587 4.556 -1.611 0.000 0.292 122 H C 1.946 177.360 175.328 0.144 0.000 1.049 122 H CA 0.154 56.277 56.048 0.125 0.000 1.334 122 H CB -1.167 28.665 29.762 0.117 0.000 1.404 122 H HN 0.153 nan 8.280 nan 0.000 0.544 123 C N -0.156 119.329 119.300 0.309 0.000 2.446 123 C HA -0.132 3.360 4.460 -1.613 0.000 0.277 123 C C 2.520 177.529 174.990 0.031 0.000 1.275 123 C CA 0.534 59.706 59.018 0.256 0.000 1.727 123 C CB -1.064 26.933 27.740 0.429 0.000 2.010 123 C HN 0.557 nan 8.230 nan 0.000 0.486 124 Y N 1.905 122.084 120.300 -0.201 0.000 2.165 124 Y HA -0.207 3.376 4.550 -1.611 0.000 0.286 124 Y C 2.519 178.205 175.900 -0.357 0.000 1.155 124 Y CA 1.653 59.332 58.100 -0.702 0.000 1.164 124 Y CB -0.835 37.493 38.460 -0.221 0.000 0.978 124 Y HN 0.434 nan 8.280 nan 0.000 0.513 125 Q N -1.144 118.535 119.800 -0.201 0.000 2.016 125 Q HA -0.206 3.167 4.340 -1.613 0.000 0.200 125 Q C 2.321 178.206 176.000 -0.191 0.000 0.978 125 Q CA 1.833 57.476 55.803 -0.267 0.000 0.833 125 Q CB -0.655 27.987 28.738 -0.160 0.000 0.895 125 Q HN 0.608 nan 8.270 nan 0.000 0.427 126 F N 1.714 121.533 119.950 -0.218 0.000 2.120 126 F HA -0.321 3.234 4.527 -1.619 0.000 0.300 126 F C 2.235 177.909 175.800 -0.209 0.000 1.095 126 F CA 1.895 59.777 58.000 -0.196 0.000 1.249 126 F CB 0.137 39.057 39.000 -0.134 0.000 0.995 126 F HN 0.058 nan 8.300 nan 0.000 0.480 127 E N 0.411 120.715 120.200 0.174 0.000 2.086 127 E HA -0.137 3.246 4.350 -1.613 0.000 0.190 127 E C 1.199 177.800 176.600 0.001 0.000 0.975 127 E CA 1.319 57.785 56.400 0.109 0.000 0.813 127 E CB -0.024 29.648 29.700 -0.046 0.000 0.768 127 E HN 0.372 nan 8.360 nan 0.000 0.457 128 E N -1.268 118.820 120.200 -0.186 0.000 2.887 128 E HA 0.289 3.672 4.350 -1.613 0.000 0.206 128 E C -0.298 176.116 176.600 -0.309 0.000 0.983 128 E CA -0.034 56.291 56.400 -0.125 0.000 1.141 128 E CB 0.792 30.381 29.700 -0.185 0.000 1.061 128 E HN 0.120 nan 8.360 nan 0.000 0.468 129 V N -0.907 118.722 119.914 -0.475 0.000 3.570 129 V HA 0.065 3.217 4.120 -1.613 0.000 0.193 129 V C 1.532 177.195 176.094 -0.717 0.000 1.386 129 V CA 0.014 61.977 62.300 -0.563 0.000 1.285 129 V CB -0.037 31.538 31.823 -0.414 0.000 1.237 129 V HN 0.187 nan 8.190 nan 0.000 0.553 130 L N 0.132 121.045 121.223 -0.517 0.000 2.313 130 L HA 0.086 3.458 4.340 -1.613 0.000 0.214 130 L C 0.859 177.452 176.870 -0.461 0.000 1.119 130 L CA 0.861 55.436 54.840 -0.441 0.000 0.809 130 L CB -0.533 41.330 42.059 -0.326 0.000 0.933 130 L HN 0.577 nan 8.230 nan 0.000 0.449 131 H N -1.072 117.798 119.070 -0.335 0.000 2.741 131 H HA -0.169 3.418 4.556 -1.616 0.000 0.305 131 H C 1.490 176.525 175.328 -0.488 0.000 1.169 131 H CA 0.517 56.371 56.048 -0.323 0.000 1.144 131 H CB -1.615 28.022 29.762 -0.208 0.000 1.397 131 H HN 0.208 nan 8.280 nan 0.000 0.409 132 I N -0.633 119.441 120.570 -0.826 0.000 2.194 132 I HA -0.259 2.943 4.170 -1.613 0.000 0.246 132 I C 2.435 178.116 176.117 -0.725 0.000 1.093 132 I CA 1.414 62.019 61.300 -1.157 0.000 1.355 132 I CB -0.900 35.611 38.000 -2.482 0.000 1.046 132 I HN 0.240 nan 8.210 nan 0.000 0.413 133 S N 0.673 116.057 115.700 -0.526 0.000 2.378 133 S HA -0.221 3.281 4.470 -1.613 0.000 0.221 133 S C 1.686 176.263 174.600 -0.038 0.000 1.037 133 S CA 1.850 60.070 58.200 0.034 0.000 1.069 133 S CB -0.262 63.073 63.200 0.226 0.000 1.006 133 S HN 0.410 nan 8.310 nan 0.000 0.423 134 D N 1.113 121.478 120.400 -0.060 0.000 2.149 134 D HA -0.117 3.555 4.640 -1.613 0.000 0.194 134 D C 1.849 178.109 176.300 -0.067 0.000 1.001 134 D CA 0.836 54.796 54.000 -0.067 0.000 0.849 134 D CB -0.611 40.112 40.800 -0.128 0.000 0.939 134 D HN 0.296 nan 8.370 nan 0.000 0.449 135 N N 0.241 118.884 118.700 -0.094 0.000 2.244 135 N HA -0.114 3.659 4.740 -1.613 0.000 0.183 135 N C 1.993 177.464 175.510 -0.066 0.000 1.016 135 N CA 1.200 54.198 53.050 -0.088 0.000 0.866 135 N CB 0.435 38.847 38.487 -0.126 0.000 0.980 135 N HN 0.215 nan 8.380 nan 0.000 0.430 136 V N 0.145 120.023 119.914 -0.060 0.000 2.488 136 V HA -0.059 3.094 4.120 -1.613 0.000 0.246 136 V C 1.776 177.873 176.094 0.005 0.000 1.046 136 V CA 1.386 63.682 62.300 -0.007 0.000 1.053 136 V CB -0.554 31.300 31.823 0.051 0.000 0.679 136 V HN 0.258 nan 8.190 nan 0.000 0.458 137 K N 0.277 120.680 120.400 0.006 0.000 2.505 137 K HA 0.154 3.507 4.320 -1.613 0.000 0.192 137 K C 1.658 178.257 176.600 -0.002 0.000 1.025 137 K CA 0.446 56.739 56.287 0.010 0.000 1.086 137 K CB -0.115 32.398 32.500 0.021 0.000 0.840 137 K HN 0.405 nan 8.250 nan 0.000 0.514 138 K N 1.024 121.417 120.400 -0.013 0.000 2.361 138 K HA 0.109 3.461 4.320 -1.613 0.000 0.194 138 K C 0.952 177.546 176.600 -0.010 0.000 1.032 138 K CA 0.332 56.611 56.287 -0.015 0.000 1.048 138 K CB 0.436 32.921 32.500 -0.025 0.000 0.842 138 K HN 0.101 nan 8.250 nan 0.000 0.526 139 K N 0.263 120.658 120.400 -0.008 0.000 2.402 139 K HA 0.138 3.491 4.320 -1.613 0.000 0.204 139 K C -0.310 176.291 176.600 0.002 0.000 1.056 139 K CA -0.328 55.958 56.287 -0.003 0.000 1.069 139 K CB 0.622 33.119 32.500 -0.005 0.000 0.888 139 K HN -0.096 nan 8.250 nan 0.000 0.546 140 L N 2.990 124.215 121.223 0.004 0.000 2.416 140 L HA 0.155 3.528 4.340 -1.613 0.000 0.272 140 L C -2.260 174.612 176.870 0.004 0.000 1.161 140 L CA -1.944 52.899 54.840 0.006 0.000 0.845 140 L CB 0.055 42.120 42.059 0.011 0.000 1.119 140 L HN -0.056 nan 8.230 nan 0.000 0.464 141 P HA 0.209 nan 4.420 nan 0.000 0.269 141 P C -0.710 176.591 177.300 0.002 0.000 1.215 141 P CA -0.228 62.873 63.100 0.000 0.000 0.780 141 P CB 0.187 31.884 31.700 -0.005 0.000 0.898 142 E N 0.759 120.960 120.200 0.002 0.000 2.502 142 E HA 0.340 3.723 4.350 -1.613 0.000 0.261 142 E C 1.321 177.922 176.600 0.003 0.000 0.974 142 E CA 0.237 56.639 56.400 0.003 0.000 0.936 142 E CB -1.184 28.518 29.700 0.002 0.000 0.926 142 E HN 0.933 nan 8.360 nan 0.000 0.459 143 G N 0.316 109.119 108.800 0.004 0.000 2.143 143 G HA2 -0.138 2.855 3.960 -1.613 0.000 0.249 143 G HA3 -0.138 2.855 3.960 -1.613 0.000 0.249 143 G C 0.287 175.190 174.900 0.005 0.000 0.981 143 G CA 0.258 45.361 45.100 0.005 0.000 0.665 143 G HN 1.427 nan 8.290 nan 0.000 0.528 144 V N 1.469 121.386 119.914 0.006 0.000 2.487 144 V HA 0.642 3.795 4.120 -1.613 0.000 0.298 144 V C 0.349 176.449 176.094 0.011 0.000 1.028 144 V CA -0.248 62.056 62.300 0.007 0.000 0.860 144 V CB 1.783 33.608 31.823 0.004 0.000 0.991 144 V HN 0.622 nan 8.190 nan 0.000 0.427 145 K N 4.425 124.832 120.400 0.012 0.000 2.281 145 K HA 0.852 4.205 4.320 -1.613 0.000 0.242 145 K C -0.649 175.962 176.600 0.018 0.000 0.971 145 K CA -0.929 55.369 56.287 0.017 0.000 0.834 145 K CB 2.605 35.116 32.500 0.018 0.000 1.181 145 K HN 0.622 nan 8.250 nan 0.000 0.435 146 M N 2.007 121.625 119.600 0.028 0.000 2.157 146 M HA 0.250 3.762 4.480 -1.613 0.000 0.354 146 M C -1.345 174.972 176.300 0.028 0.000 1.170 146 M CA 0.234 55.553 55.300 0.031 0.000 1.060 146 M CB 1.738 34.371 32.600 0.056 0.000 1.615 146 M HN 0.733 nan 8.290 nan 0.000 0.460 147 T N 4.503 119.047 114.554 -0.017 0.000 2.895 147 T HA 0.537 3.920 4.350 -1.613 0.000 0.283 147 T C -0.888 173.787 174.700 -0.041 0.000 1.014 147 T CA -0.825 61.255 62.100 -0.032 0.000 1.037 147 T CB 1.312 70.081 68.868 -0.166 0.000 1.006 147 T HN 0.637 nan 8.240 nan 0.000 0.468 148 K N 1.619 122.108 120.400 0.148 0.000 2.426 148 K HA 0.496 3.848 4.320 -1.613 0.000 0.254 148 K C -1.575 175.413 176.600 0.646 0.000 0.936 148 K CA -0.835 55.604 56.287 0.253 0.000 0.801 148 K CB 1.602 34.264 32.500 0.270 0.000 1.139 148 K HN 0.433 nan 8.250 nan 0.000 0.424 149 Y N 0.857 121.264 120.300 0.178 0.000 2.393 149 Y HA 0.234 3.820 4.550 -1.607 0.000 0.341 149 Y C -0.002 175.886 175.900 -0.020 0.000 0.988 149 Y CA -1.399 56.800 58.100 0.165 0.000 1.078 149 Y CB 1.348 39.761 38.460 -0.078 0.000 1.203 149 Y HN 0.594 nan 8.280 nan 0.000 0.453 150 H N 1.996 120.971 119.070 -0.158 0.000 2.487 150 H HA 0.584 4.172 4.556 -1.612 0.000 0.333 150 H C -0.759 174.378 175.328 -0.319 0.000 1.114 150 H CA -0.582 55.035 56.048 -0.719 0.000 1.310 150 H CB 1.113 30.439 29.762 -0.727 0.000 1.462 150 H HN 0.434 nan 8.280 nan 0.000 0.516 151 V N 2.971 122.409 119.914 -0.793 0.000 2.612 151 V HA 0.261 3.413 4.120 -1.613 0.000 0.301 151 V C 0.539 176.279 176.094 -0.590 0.000 1.046 151 V CA -0.299 61.617 62.300 -0.640 0.000 0.946 151 V CB 1.736 32.911 31.823 -1.080 0.000 1.003 151 V HN 1.057 nan 8.190 nan 0.000 0.459 152 N N 1.996 120.492 118.700 -0.340 0.000 2.230 152 N HA 0.074 3.846 4.740 -1.613 0.000 0.202 152 N C 0.637 176.086 175.510 -0.103 0.000 1.119 152 N CA 0.041 53.009 53.050 -0.136 0.000 0.851 152 N CB 0.085 38.560 38.487 -0.020 0.000 0.990 152 N HN 0.802 nan 8.380 nan 0.000 0.497 153 F N -0.046 119.855 119.950 -0.082 0.000 2.701 153 F HA 0.535 4.093 4.527 -1.615 0.000 0.295 153 F C -0.062 175.674 175.800 -0.107 0.000 1.165 153 F CA -1.169 56.780 58.000 -0.085 0.000 1.399 153 F CB -0.213 38.739 39.000 -0.080 0.000 0.996 153 F HN -0.077 nan 8.300 nan 0.000 0.513 154 M N 0.487 120.035 119.600 -0.087 0.000 2.371 154 M HA 0.559 4.071 4.480 -1.613 0.000 0.287 154 M C 0.518 176.586 176.300 -0.388 0.000 1.149 154 M CA 0.213 55.422 55.300 -0.151 0.000 0.929 154 M CB 2.023 34.551 32.600 -0.119 0.000 1.683 154 M HN 0.302 nan 8.290 nan 0.000 0.470 155 G N 2.266 110.659 108.800 -0.678 0.000 2.157 155 G HA2 -0.005 2.987 3.960 -1.613 0.000 0.248 155 G HA3 -0.005 2.987 3.960 -1.613 0.000 0.248 155 G C 0.749 175.362 174.900 -0.478 0.000 0.979 155 G CA 0.465 44.815 45.100 -1.250 0.000 0.650 155 G HN 1.937 nan 8.290 nan 0.000 0.529 156 G N 0.234 108.894 108.800 -0.234 0.000 2.596 156 G HA2 -0.334 2.659 3.960 -1.613 0.000 0.295 156 G HA3 -0.334 2.659 3.960 -1.613 0.000 0.295 156 G C 0.834 175.721 174.900 -0.022 0.000 1.240 156 G CA 1.080 46.125 45.100 -0.091 0.000 0.985 156 G HN 0.695 nan 8.290 nan 0.000 0.555 157 D N -0.279 120.130 120.400 0.014 0.000 2.123 157 D HA -0.059 3.614 4.640 -1.613 0.000 0.196 157 D C 2.548 178.911 176.300 0.105 0.000 0.992 157 D CA 1.497 55.530 54.000 0.056 0.000 0.833 157 D CB -0.229 40.604 40.800 0.056 0.000 0.954 157 D HN 0.262 nan 8.370 nan 0.000 0.455 158 L N 0.797 122.102 121.223 0.138 0.000 2.131 158 L HA 0.019 3.391 4.340 -1.613 0.000 0.210 158 L C 2.201 179.269 176.870 0.330 0.000 1.092 158 L CA 1.641 56.627 54.840 0.245 0.000 0.759 158 L CB -0.946 41.331 42.059 0.363 0.000 0.903 158 L HN 0.040 nan 8.230 nan 0.000 0.435 159 G N -0.919 108.040 108.800 0.265 0.000 2.422 159 G HA2 -0.262 2.731 3.960 -1.613 0.000 0.218 159 G HA3 -0.262 2.731 3.960 -1.613 0.000 0.218 159 G C 1.705 176.744 174.900 0.231 0.000 1.146 159 G CA 0.807 46.085 45.100 0.297 0.000 0.769 159 G HN 0.407 nan 8.290 nan 0.000 0.547 160 K N 0.256 120.742 120.400 0.142 0.000 2.062 160 K HA -0.014 3.338 4.320 -1.613 0.000 0.205 160 K C 2.121 178.791 176.600 0.118 0.000 1.051 160 K CA 1.127 57.474 56.287 0.101 0.000 0.941 160 K CB -0.091 32.448 32.500 0.065 0.000 0.719 160 K HN 0.066 nan 8.250 nan 0.000 0.440 161 D N 1.228 121.739 120.400 0.185 0.000 2.123 161 D HA -0.152 3.521 4.640 -1.613 0.000 0.196 161 D C 1.896 178.357 176.300 0.268 0.000 0.992 161 D CA 1.068 55.249 54.000 0.300 0.000 0.833 161 D CB -0.111 40.876 40.800 0.312 0.000 0.954 161 D HN 0.122 nan 8.370 nan 0.000 0.455 162 L N 0.464 121.794 121.223 0.179 0.000 2.141 162 L HA -0.125 3.247 4.340 -1.613 0.000 0.209 162 L C 2.435 179.232 176.870 -0.123 0.000 1.094 162 L CA 1.006 55.872 54.840 0.042 0.000 0.763 162 L CB -0.419 41.641 42.059 0.001 0.000 0.908 162 L HN 0.004 nan 8.230 nan 0.000 0.437 163 T N -1.371 113.166 114.554 -0.028 0.000 2.867 163 T HA -0.249 3.134 4.350 -1.613 0.000 0.268 163 T C 1.816 176.531 174.700 0.024 0.000 1.057 163 T CA 1.261 63.402 62.100 0.069 0.000 1.136 163 T CB -0.042 68.915 68.868 0.149 0.000 0.874 163 T HN 0.347 nan 8.240 nan 0.000 0.466 164 Q N 0.362 120.116 119.800 -0.076 0.000 2.137 164 Q HA 0.110 3.482 4.340 -1.613 0.000 0.198 164 Q C 2.453 178.316 176.000 -0.228 0.000 0.960 164 Q CA 0.944 56.551 55.803 -0.326 0.000 0.847 164 Q CB -0.219 28.069 28.738 -0.751 0.000 0.915 164 Q HN 0.505 nan 8.270 nan 0.000 0.448 165 A N 0.736 123.618 122.820 0.103 0.000 1.933 165 A HA -0.198 3.154 4.320 -1.613 0.000 0.218 165 A C 1.821 179.611 177.584 0.344 0.000 1.175 165 A CA 1.120 53.322 52.037 0.275 0.000 0.628 165 A CB -1.263 17.994 19.000 0.428 0.000 0.814 165 A HN 0.808 nan 8.150 nan 0.000 0.444 166 W N 0.531 121.922 121.300 0.151 0.000 2.388 166 W HA -0.095 3.596 4.660 -1.614 0.000 0.294 166 W C 2.249 178.853 176.519 0.141 0.000 1.212 166 W CA 1.250 58.737 57.345 0.237 0.000 1.271 166 W CB -0.046 29.528 29.460 0.191 0.000 1.126 166 W HN 0.435 nan 8.180 nan 0.000 0.535 167 A N 0.284 123.119 122.820 0.024 0.000 1.933 167 A HA -0.181 3.171 4.320 -1.613 0.000 0.218 167 A C 1.993 179.468 177.584 -0.181 0.000 1.175 167 A CA 2.009 53.958 52.037 -0.147 0.000 0.628 167 A CB -1.079 17.808 19.000 -0.189 0.000 0.814 167 A HN 0.136 nan 8.150 nan 0.000 0.444 168 V N -0.237 119.582 119.914 -0.157 0.000 2.358 168 V HA -0.237 2.915 4.120 -1.613 0.000 0.246 168 V C 3.056 179.135 176.094 -0.026 0.000 1.047 168 V CA 1.871 64.080 62.300 -0.152 0.000 1.035 168 V CB -1.188 30.449 31.823 -0.309 0.000 0.658 168 V HN 0.617 nan 8.190 nan 0.000 0.452 169 A N -0.631 122.231 122.820 0.069 0.000 1.908 169 A HA -0.244 3.108 4.320 -1.613 0.000 0.218 169 A C 2.241 179.691 177.584 -0.222 0.000 1.181 169 A CA 2.261 54.325 52.037 0.045 0.000 0.627 169 A CB -0.458 18.501 19.000 -0.069 0.000 0.818 169 A HN 0.504 nan 8.150 nan 0.000 0.445 170 M N -0.913 118.456 119.600 -0.385 0.000 2.200 170 M HA -0.066 3.446 4.480 -1.613 0.000 0.265 170 M C 2.551 178.769 176.300 -0.136 0.000 1.066 170 M CA 1.165 56.290 55.300 -0.292 0.000 1.127 170 M CB -0.384 32.037 32.600 -0.299 0.000 1.379 170 M HN 0.486 nan 8.290 nan 0.000 0.420 171 A N 0.620 123.369 122.820 -0.118 0.000 1.902 171 A HA -0.105 3.247 4.320 -1.613 0.000 0.217 171 A C 1.967 179.531 177.584 -0.033 0.000 1.181 171 A CA 1.375 53.369 52.037 -0.071 0.000 0.623 171 A CB -0.792 18.156 19.000 -0.086 0.000 0.818 171 A HN 0.486 nan 8.150 nan 0.000 0.443 172 L N -1.232 119.983 121.223 -0.015 0.000 2.558 172 L HA 0.204 3.576 4.340 -1.613 0.000 0.225 172 L C 1.534 178.412 176.870 0.015 0.000 1.128 172 L CA 0.411 55.264 54.840 0.022 0.000 0.868 172 L CB -0.369 41.736 42.059 0.076 0.000 1.006 172 L HN 0.571 nan 8.230 nan 0.000 0.454 173 G N 1.256 110.046 108.800 -0.016 0.000 2.246 173 G HA2 -0.252 2.740 3.960 -1.613 0.000 0.273 173 G HA3 -0.252 2.741 3.960 -1.613 0.000 0.273 173 G C 0.491 175.388 174.900 -0.006 0.000 1.055 173 G CA 0.409 45.497 45.100 -0.020 0.000 0.851 173 G HN 0.364 nan 8.290 nan 0.000 0.500 174 V N -3.330 116.583 119.914 -0.001 0.000 2.982 174 V HA 0.551 3.703 4.120 -1.613 0.000 0.368 174 V C 1.438 177.523 176.094 -0.015 0.000 1.350 174 V CA 0.652 62.960 62.300 0.013 0.000 1.251 174 V CB 0.341 32.200 31.823 0.061 0.000 1.284 174 V HN 0.254 nan 8.190 nan 0.000 0.533 175 E N 0.781 120.955 120.200 -0.043 0.000 2.058 175 E HA -0.172 3.210 4.350 -1.613 0.000 0.194 175 E C 1.565 178.261 176.600 0.159 0.000 0.997 175 E CA 2.053 58.456 56.400 0.005 0.000 0.801 175 E CB -0.110 29.591 29.700 0.001 0.000 0.746 175 E HN 0.606 nan 8.360 nan 0.000 0.450 176 D N 0.166 120.627 120.400 0.101 0.000 2.219 176 D HA -0.098 3.574 4.640 -1.613 0.000 0.205 176 D C 1.481 177.822 176.300 0.068 0.000 0.970 176 D CA 0.924 54.983 54.000 0.097 0.000 0.851 176 D CB -0.027 40.809 40.800 0.060 0.000 0.943 176 D HN 0.139 nan 8.370 nan 0.000 0.488 177 K N 0.014 120.431 120.400 0.029 0.000 2.116 177 K HA -0.030 3.322 4.320 -1.613 0.000 0.203 177 K C 1.922 178.491 176.600 -0.052 0.000 1.052 177 K CA 0.853 57.132 56.287 -0.013 0.000 0.952 177 K CB 0.342 32.822 32.500 -0.034 0.000 0.729 177 K HN 0.150 nan 8.250 nan 0.000 0.446 178 V N -3.037 116.833 119.914 -0.073 0.000 3.643 178 V HA 0.102 3.254 4.120 -1.613 0.000 0.280 178 V C 1.598 177.707 176.094 0.025 0.000 1.351 178 V CA 0.295 62.484 62.300 -0.184 0.000 1.073 178 V CB 0.266 31.707 31.823 -0.636 0.000 0.863 178 V HN 0.015 nan 8.190 nan 0.000 0.436 179 T N 1.676 116.377 114.554 0.245 0.000 2.622 179 T HA -0.160 3.223 4.350 -1.613 0.000 0.266 179 T C 1.934 176.886 174.700 0.421 0.000 1.047 179 T CA 2.418 64.783 62.100 0.442 0.000 1.159 179 T CB -0.251 68.876 68.868 0.433 0.000 0.863 179 T HN 0.363 nan 8.240 nan 0.000 0.422 180 V N 2.668 122.767 119.914 0.307 0.000 2.261 180 V HA -0.110 3.043 4.120 -1.613 0.000 0.246 180 V C -0.533 175.670 176.094 0.182 0.000 1.047 180 V CA 1.737 64.220 62.300 0.303 0.000 1.015 180 V CB -1.575 30.369 31.823 0.201 0.000 0.642 180 V HN 0.393 nan 8.190 nan 0.000 0.446 181 P HA -0.148 nan 4.420 nan 0.000 0.218 181 P C 1.857 179.087 177.300 -0.118 0.000 1.148 181 P CA 1.525 64.605 63.100 -0.033 0.000 0.822 181 P CB -0.041 31.610 31.700 -0.081 0.000 0.784 182 L N -2.856 118.233 121.223 -0.225 0.000 2.095 182 L HA -0.078 3.294 4.340 -1.613 0.000 0.204 182 L C 2.533 179.115 176.870 -0.479 0.000 1.080 182 L CA 1.066 55.567 54.840 -0.565 0.000 0.759 182 L CB -0.816 40.508 42.059 -1.225 0.000 0.914 182 L HN -0.144 nan 8.230 nan 0.000 0.439 183 F N 0.953 120.842 119.950 -0.101 0.000 2.102 183 F HA -0.225 3.335 4.527 -1.613 0.000 0.298 183 F C 2.573 178.196 175.800 -0.294 0.000 1.105 183 F CA 1.539 59.562 58.000 0.037 0.000 1.239 183 F CB -0.359 38.782 39.000 0.236 0.000 0.991 183 F HN 0.079 nan 8.300 nan 0.000 0.474 184 E N -0.562 119.625 120.200 -0.020 0.000 2.051 184 E HA -0.182 3.200 4.350 -1.613 0.000 0.192 184 E C 2.559 179.086 176.600 -0.122 0.000 0.991 184 E CA 1.075 57.408 56.400 -0.112 0.000 0.799 184 E CB -0.778 28.922 29.700 -0.000 0.000 0.748 184 E HN 0.467 nan 8.360 nan 0.000 0.449 185 G N 0.679 109.405 108.800 -0.123 0.000 2.450 185 G HA2 -0.229 2.764 3.960 -1.613 0.000 0.220 185 G HA3 -0.229 2.764 3.960 -1.613 0.000 0.220 185 G C 1.679 176.486 174.900 -0.156 0.000 1.130 185 G CA 0.744 45.766 45.100 -0.131 0.000 0.760 185 G HN 0.126 nan 8.290 nan 0.000 0.557 186 V N -0.076 119.711 119.914 -0.212 0.000 2.446 186 V HA -0.069 3.084 4.120 -1.613 0.000 0.244 186 V C 2.849 178.836 176.094 -0.179 0.000 1.039 186 V CA 1.341 63.479 62.300 -0.269 0.000 1.045 186 V CB -0.033 31.524 31.823 -0.443 0.000 0.681 186 V HN 0.257 nan 8.190 nan 0.000 0.459 187 Q N 0.341 120.047 119.800 -0.157 0.000 2.167 187 Q HA -0.102 3.270 4.340 -1.613 0.000 0.202 187 Q C 1.737 177.700 176.000 -0.061 0.000 0.970 187 Q CA 0.781 56.515 55.803 -0.115 0.000 0.855 187 Q CB -0.335 28.223 28.738 -0.299 0.000 0.911 187 Q HN 0.527 nan 8.270 nan 0.000 0.438 188 K N 1.198 121.554 120.400 -0.073 0.000 2.965 188 K HA -0.053 3.300 4.320 -1.613 0.000 0.248 188 K C -0.001 176.592 176.600 -0.010 0.000 0.874 188 K CA -0.110 56.159 56.287 -0.029 0.000 1.063 188 K CB -0.655 31.825 32.500 -0.034 0.000 0.923 188 K HN 0.019 nan 8.250 nan 0.000 0.461 189 L N 0.000 121.250 121.223 0.046 0.000 2.949 189 L HA 0.000 3.373 4.340 -1.613 0.000 0.249 189 L CA 0.000 54.883 54.840 0.073 0.000 0.813 189 L CB 0.000 42.112 42.059 0.088 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502