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 3ljy_1_B DATA FIRST_RESID 23 DATA SEQUENCE DHVKGDGKLT SKKISVADYN EIKVDGVIDF NYEQSDDPST VEVTVDQNLH DATA SEQUENCE PYVNIEVKDR VLTIAFKGAK VDHFTKFIVK TNSKWLAAAK VSGNANFXVN DATA SEQUENCE SPLTGDETVI KANANSLVQL KETVTVGKLD LNVSGSANXV VNHLEADKIE DATA SEQUENCE CDIDGSGSIT IKKGNAKEGD YSIVSSGDIH AFGLAVPQLS CKVTGNGLAE DATA SEQUENCE VHATDNLKAN VVGKGNIRYK GPTAVQQRII GKGTVEEV 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.102 176.300 -0.330 0.000 2.045 23 D CA 0.000 53.884 54.000 -0.193 0.000 0.868 23 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 24 H N -0.027 118.993 119.070 -0.083 0.000 2.492 24 H HA 0.724 5.281 4.556 0.000 0.000 0.345 24 H C -0.282 174.967 175.328 -0.131 0.000 1.136 24 H CA -0.659 55.324 56.048 -0.108 0.000 1.202 24 H CB 1.851 31.573 29.762 -0.067 0.000 1.524 24 H HN 0.232 nan 8.280 nan 0.000 0.506 25 V N 0.127 120.008 119.914 -0.056 0.000 2.876 25 V HA 0.557 4.677 4.120 0.000 0.000 0.312 25 V C -0.334 175.728 176.094 -0.053 0.000 1.085 25 V CA -1.061 61.180 62.300 -0.097 0.000 0.945 25 V CB 2.593 34.263 31.823 -0.255 0.000 1.017 25 V HN 0.577 nan 8.190 nan 0.000 0.428 26 K N 1.883 122.278 120.400 -0.009 0.000 2.207 26 K HA 0.698 5.018 4.320 0.000 0.000 0.255 26 K C 0.345 176.990 176.600 0.075 0.000 0.941 26 K CA -0.294 56.019 56.287 0.043 0.000 0.825 26 K CB 1.829 34.334 32.500 0.008 0.000 1.119 26 K HN 1.238 nan 8.250 nan 0.000 0.430 27 G N 1.737 110.637 108.800 0.166 0.000 2.398 27 G HA2 -0.062 3.898 3.960 0.000 0.000 0.246 27 G HA3 -0.062 3.898 3.960 0.000 0.000 0.246 27 G C 0.411 175.396 174.900 0.140 0.000 1.289 27 G CA -0.203 44.995 45.100 0.164 0.000 0.869 27 G HN 0.860 nan 8.290 nan 0.000 0.543 28 D N -0.041 120.416 120.400 0.095 0.000 2.349 28 D HA 0.161 4.801 4.640 0.000 0.000 0.224 28 D C 1.696 178.040 176.300 0.074 0.000 1.029 28 D CA 0.709 54.750 54.000 0.070 0.000 0.879 28 D CB -0.034 40.800 40.800 0.055 0.000 0.906 28 D HN 0.947 nan 8.370 nan 0.000 0.528 29 G N -0.996 107.865 108.800 0.101 0.000 2.217 29 G HA2 -0.190 3.771 3.960 0.000 0.000 0.246 29 G HA3 -0.190 3.771 3.960 0.000 0.000 0.246 29 G C 0.568 175.515 174.900 0.078 0.000 0.990 29 G CA 0.338 45.498 45.100 0.099 0.000 0.627 29 G HN 0.852 nan 8.290 nan 0.000 0.522 30 K N 1.065 121.506 120.400 0.068 0.000 2.292 30 K HA 0.804 5.124 4.320 0.000 0.000 0.270 30 K C 0.286 176.925 176.600 0.065 0.000 1.062 30 K CA -0.448 55.874 56.287 0.059 0.000 0.916 30 K CB 0.521 33.051 32.500 0.050 0.000 1.166 30 K HN 0.627 nan 8.250 nan 0.000 0.458 31 L N 2.963 124.224 121.223 0.064 0.000 2.410 31 L HA 0.382 4.722 4.340 0.000 0.000 0.273 31 L C 1.020 177.937 176.870 0.078 0.000 1.152 31 L CA -0.227 54.653 54.840 0.066 0.000 0.855 31 L CB 1.167 43.262 42.059 0.061 0.000 1.129 31 L HN 0.938 nan 8.230 nan 0.000 0.463 32 T N -0.661 113.969 114.554 0.127 0.000 2.906 32 T HA 0.476 4.826 4.350 0.000 0.000 0.295 32 T C -0.496 174.315 174.700 0.186 0.000 1.075 32 T CA -0.763 61.414 62.100 0.129 0.000 1.005 32 T CB 2.004 70.932 68.868 0.100 0.000 1.136 32 T HN 0.350 nan 8.240 nan 0.000 0.498 33 S N 0.329 116.068 115.700 0.066 0.000 2.472 33 S HA 0.651 5.121 4.470 0.000 0.000 0.303 33 S C -0.987 173.571 174.600 -0.071 0.000 1.099 33 S CA -0.801 57.428 58.200 0.048 0.000 1.077 33 S CB 0.366 63.580 63.200 0.023 0.000 1.031 33 S HN 0.669 nan 8.310 nan 0.000 0.487 34 K N 2.459 122.819 120.400 -0.067 0.000 2.422 34 K HA 0.474 4.794 4.320 0.000 0.000 0.251 34 K C -1.180 175.396 176.600 -0.039 0.000 0.933 34 K CA -0.849 55.351 56.287 -0.145 0.000 0.798 34 K CB 2.307 34.607 32.500 -0.333 0.000 1.238 34 K HN 0.432 nan 8.250 nan 0.000 0.428 35 K N 3.431 123.807 120.400 -0.040 0.000 2.422 35 K HA 0.564 4.885 4.320 0.000 0.000 0.251 35 K C -1.190 175.404 176.600 -0.011 0.000 0.933 35 K CA -0.707 55.571 56.287 -0.015 0.000 0.798 35 K CB 1.244 33.735 32.500 -0.014 0.000 1.238 35 K HN 0.680 nan 8.250 nan 0.000 0.428 36 I N -1.445 119.127 120.570 0.004 0.000 3.174 36 I HA 0.514 4.685 4.170 0.000 0.000 0.313 36 I C -0.863 175.268 176.117 0.024 0.000 1.155 36 I CA -0.847 60.459 61.300 0.010 0.000 0.977 36 I CB 2.352 40.360 38.000 0.012 0.000 1.248 36 I HN 0.329 nan 8.210 nan 0.000 0.453 37 S N 2.041 117.757 115.700 0.026 0.000 2.554 37 S HA 0.715 5.185 4.470 0.000 0.000 0.278 37 S C -0.201 174.432 174.600 0.055 0.000 1.242 37 S CA -0.574 57.650 58.200 0.040 0.000 1.051 37 S CB 1.517 64.735 63.200 0.030 0.000 0.986 37 S HN 0.708 nan 8.310 nan 0.000 0.502 38 V N -0.488 119.477 119.914 0.085 0.000 3.102 38 V HA 0.978 5.098 4.120 0.000 0.000 0.312 38 V C 0.077 176.248 176.094 0.128 0.000 1.135 38 V CA -1.521 60.843 62.300 0.107 0.000 1.022 38 V CB 1.062 32.966 31.823 0.135 0.000 1.056 38 V HN 0.952 nan 8.190 nan 0.000 0.436 39 A N 1.071 123.967 122.820 0.127 0.000 2.466 39 A HA 0.380 4.701 4.320 0.000 0.000 0.238 39 A C 0.159 177.859 177.584 0.193 0.000 1.074 39 A CA 0.395 52.509 52.037 0.127 0.000 0.774 39 A CB -0.290 18.776 19.000 0.110 0.000 1.015 39 A HN 1.133 nan 8.150 nan 0.000 0.498 40 D N -0.530 119.948 120.400 0.130 0.000 2.399 40 D HA 0.426 5.066 4.640 0.000 0.000 0.241 40 D C -0.556 175.846 176.300 0.170 0.000 1.133 40 D CA 0.985 55.035 54.000 0.082 0.000 0.890 40 D CB 0.192 41.005 40.800 0.020 0.000 1.201 40 D HN 0.451 nan 8.370 nan 0.000 0.432 41 Y N 0.263 120.633 120.300 0.117 0.000 2.562 41 Y HA 0.444 4.994 4.550 0.000 0.000 0.345 41 Y C -0.165 175.815 175.900 0.132 0.000 1.045 41 Y CA -1.112 57.052 58.100 0.105 0.000 1.028 41 Y CB 0.862 39.378 38.460 0.092 0.000 1.297 41 Y HN 0.286 nan 8.280 nan 0.000 0.463 42 N N 0.019 118.856 118.700 0.228 0.000 2.170 42 N HA 0.193 4.933 4.740 0.000 0.000 0.222 42 N C -0.859 174.737 175.510 0.143 0.000 1.218 42 N CA -0.138 53.012 53.050 0.167 0.000 0.889 42 N CB 1.037 39.614 38.487 0.150 0.000 1.083 42 N HN 0.901 nan 8.380 nan 0.000 0.520 43 E N 0.391 120.708 120.200 0.194 0.000 2.343 43 E HA 0.531 4.881 4.350 0.000 0.000 0.278 43 E C -1.541 175.054 176.600 -0.009 0.000 0.910 43 E CA -0.646 55.782 56.400 0.047 0.000 0.757 43 E CB 1.989 31.696 29.700 0.012 0.000 1.218 43 E HN 0.109 nan 8.360 nan 0.000 0.435 44 I N 2.949 123.414 120.570 -0.175 0.000 2.545 44 I HA 0.403 4.573 4.170 0.000 0.000 0.292 44 I C -0.794 175.098 176.117 -0.375 0.000 1.040 44 I CA -0.836 60.273 61.300 -0.318 0.000 1.068 44 I CB 2.144 39.839 38.000 -0.509 0.000 1.251 44 I HN 0.286 nan 8.210 nan 0.000 0.424 45 K N 4.703 124.914 120.400 -0.314 0.000 2.450 45 K HA 0.626 4.946 4.320 0.000 0.000 0.257 45 K C -1.413 175.012 176.600 -0.292 0.000 0.953 45 K CA -0.474 55.643 56.287 -0.283 0.000 0.844 45 K CB 2.476 34.871 32.500 -0.174 0.000 1.103 45 K HN 0.307 nan 8.250 nan 0.000 0.429 46 V N 3.132 122.832 119.914 -0.356 0.000 2.588 46 V HA 0.488 4.608 4.120 0.000 0.000 0.304 46 V C -1.462 174.518 176.094 -0.191 0.000 1.042 46 V CA -0.363 61.769 62.300 -0.280 0.000 0.877 46 V CB 1.722 33.297 31.823 -0.413 0.000 0.996 46 V HN 0.786 nan 8.190 nan 0.000 0.425 47 D N 3.526 123.842 120.400 -0.139 0.000 2.523 47 D HA 0.777 5.417 4.640 0.000 0.000 0.236 47 D C 0.035 176.286 176.300 -0.082 0.000 1.094 47 D CA 1.113 55.058 54.000 -0.092 0.000 0.942 47 D CB 2.363 43.122 40.800 -0.068 0.000 1.447 47 D HN 1.264 nan 8.370 nan 0.000 0.479 48 G N -0.116 108.671 108.800 -0.021 0.000 2.760 48 G HA2 -0.154 3.806 3.960 0.000 0.000 0.246 48 G HA3 -0.154 3.806 3.960 0.000 0.000 0.246 48 G C -0.613 174.320 174.900 0.055 0.000 1.359 48 G CA -0.249 44.875 45.100 0.039 0.000 0.861 48 G HN 0.665 nan 8.290 nan 0.000 0.541 49 V N 1.146 121.172 119.914 0.186 0.000 2.222 49 V HA 0.462 4.582 4.120 0.000 0.000 0.253 49 V C 0.702 176.927 176.094 0.218 0.000 1.210 49 V CA 0.309 62.739 62.300 0.217 0.000 1.079 49 V CB -0.645 31.320 31.823 0.236 0.000 1.265 49 V HN 0.533 nan 8.190 nan 0.000 0.494 50 I N 2.190 122.779 120.570 0.032 0.000 2.498 50 I HA 0.430 4.600 4.170 0.000 0.000 0.290 50 I C -0.721 175.423 176.117 0.045 0.000 1.032 50 I CA -0.678 60.562 61.300 -0.100 0.000 1.073 50 I CB 2.435 40.201 38.000 -0.390 0.000 1.251 50 I HN 0.264 nan 8.210 nan 0.000 0.426 51 D N 6.108 126.555 120.400 0.080 0.000 2.365 51 D HA 0.194 4.834 4.640 0.000 0.000 0.237 51 D C -0.901 175.473 176.300 0.123 0.000 1.190 51 D CA 0.253 54.319 54.000 0.110 0.000 0.867 51 D CB 0.867 41.724 40.800 0.095 0.000 1.050 51 D HN 0.171 nan 8.370 nan 0.000 0.491 52 F N 3.386 123.366 119.950 0.049 0.000 2.347 52 F HA 0.268 4.795 4.527 -0.000 0.000 0.366 52 F C -0.254 175.589 175.800 0.071 0.000 1.107 52 F CA -0.891 57.165 58.000 0.094 0.000 1.058 52 F CB 0.509 39.631 39.000 0.204 0.000 1.236 52 F HN 0.039 nan 8.300 nan 0.000 0.456 53 N N 5.976 124.758 118.700 0.136 0.000 2.425 53 N HA 0.120 4.860 4.740 0.000 0.000 0.268 53 N C -1.580 174.050 175.510 0.201 0.000 0.991 53 N CA -0.254 52.861 53.050 0.108 0.000 0.931 53 N CB 1.721 40.216 38.487 0.012 0.000 1.130 53 N HN 0.596 nan 8.380 nan 0.000 0.493 54 Y N 1.085 121.437 120.300 0.086 0.000 2.429 54 Y HA 0.366 4.916 4.550 -0.000 0.000 0.342 54 Y C -0.646 175.285 175.900 0.051 0.000 1.004 54 Y CA -0.634 57.566 58.100 0.166 0.000 1.075 54 Y CB 1.423 40.067 38.460 0.306 0.000 1.214 54 Y HN 0.410 nan 8.280 nan 0.000 0.455 55 E N 3.525 123.212 120.200 -0.856 0.000 2.317 55 E HA 0.198 4.548 4.350 0.000 0.000 0.270 55 E C -1.698 174.286 176.600 -1.027 0.000 0.885 55 E CA -1.202 54.764 56.400 -0.722 0.000 0.760 55 E CB 2.228 31.719 29.700 -0.349 0.000 1.227 55 E HN 0.623 nan 8.360 nan 0.000 0.434 56 Q N 2.255 121.738 119.800 -0.529 0.000 2.314 56 Q HA 0.350 4.690 4.340 0.000 0.000 0.257 56 Q C -1.137 174.705 176.000 -0.264 0.000 0.975 56 Q CA -0.120 55.501 55.803 -0.304 0.000 0.933 56 Q CB 0.705 29.391 28.738 -0.087 0.000 1.195 56 Q HN 0.532 nan 8.270 nan 0.000 0.426 57 S N 2.264 117.802 115.700 -0.270 0.000 2.588 57 S HA 0.261 4.731 4.470 0.000 0.000 0.269 57 S C -0.520 173.940 174.600 -0.233 0.000 1.157 57 S CA -0.819 57.246 58.200 -0.224 0.000 0.824 57 S CB 1.315 64.408 63.200 -0.179 0.000 1.126 57 S HN 0.618 nan 8.310 nan 0.000 0.464 58 D N 1.062 121.343 120.400 -0.198 0.000 2.355 58 D HA 0.150 4.790 4.640 0.000 0.000 0.218 58 D C -0.303 175.926 176.300 -0.117 0.000 1.004 58 D CA 0.513 54.411 54.000 -0.170 0.000 0.880 58 D CB -0.173 40.542 40.800 -0.141 0.000 0.911 58 D HN 0.522 nan 8.370 nan 0.000 0.528 59 D N 1.506 121.842 120.400 -0.106 0.000 2.423 59 D HA 0.060 4.700 4.640 0.000 0.000 0.238 59 D C -2.187 174.075 176.300 -0.063 0.000 1.142 59 D CA -1.028 52.928 54.000 -0.074 0.000 0.884 59 D CB 0.272 41.031 40.800 -0.068 0.000 1.199 59 D HN -0.008 nan 8.370 nan 0.000 0.438 60 P HA -0.024 nan 4.420 nan 0.000 0.262 60 P C -0.411 176.886 177.300 -0.005 0.000 1.182 60 P CA 0.247 63.336 63.100 -0.019 0.000 0.761 60 P CB 0.405 32.101 31.700 -0.007 0.000 0.795 61 S N 1.887 117.596 115.700 0.014 0.000 2.516 61 S HA 0.306 4.776 4.470 0.000 0.000 0.282 61 S C 0.587 175.244 174.600 0.095 0.000 1.286 61 S CA -0.018 58.222 58.200 0.067 0.000 1.066 61 S CB -0.391 62.881 63.200 0.120 0.000 0.884 61 S HN 0.609 nan 8.310 nan 0.000 0.491 62 T N -0.324 114.288 114.554 0.096 0.000 2.916 62 T HA 0.736 5.086 4.350 0.000 0.000 0.292 62 T C -0.741 174.015 174.700 0.093 0.000 1.055 62 T CA -0.822 61.323 62.100 0.075 0.000 1.009 62 T CB 1.248 70.135 68.868 0.032 0.000 1.118 62 T HN 0.236 nan 8.240 nan 0.000 0.497 63 V N 1.532 121.479 119.914 0.055 0.000 2.483 63 V HA 0.541 4.662 4.120 0.000 0.000 0.297 63 V C -0.260 175.836 176.094 0.003 0.000 1.027 63 V CA -0.726 61.585 62.300 0.020 0.000 0.855 63 V CB 1.358 33.184 31.823 0.004 0.000 0.995 63 V HN 1.051 nan 8.190 nan 0.000 0.424 64 E N 3.754 123.945 120.200 -0.015 0.000 2.166 64 E HA 0.676 5.026 4.350 0.000 0.000 0.275 64 E C -1.668 174.934 176.600 0.002 0.000 0.941 64 E CA -0.491 55.907 56.400 -0.003 0.000 0.784 64 E CB 2.068 31.764 29.700 -0.006 0.000 1.115 64 E HN 0.467 nan 8.360 nan 0.000 0.399 65 V N 3.876 123.820 119.914 0.049 0.000 2.444 65 V HA 0.318 4.438 4.120 0.000 0.000 0.294 65 V C -0.398 175.766 176.094 0.118 0.000 1.022 65 V CA -0.688 61.656 62.300 0.074 0.000 0.850 65 V CB 1.890 33.756 31.823 0.072 0.000 0.992 65 V HN 0.740 nan 8.190 nan 0.000 0.426 66 T N 4.653 119.241 114.554 0.057 0.000 2.758 66 T HA 0.709 5.059 4.350 0.000 0.000 0.285 66 T C -0.529 174.122 174.700 -0.082 0.000 0.981 66 T CA -0.324 61.805 62.100 0.049 0.000 0.965 66 T CB 1.507 70.407 68.868 0.053 0.000 0.927 66 T HN 0.510 nan 8.240 nan 0.000 0.448 67 V N 2.382 122.183 119.914 -0.187 0.000 3.258 67 V HA 0.340 4.460 4.120 0.000 0.000 0.299 67 V C -1.384 174.593 176.094 -0.194 0.000 1.376 67 V CA -1.195 60.908 62.300 -0.329 0.000 1.063 67 V CB 2.450 33.831 31.823 -0.737 0.000 1.103 67 V HN 0.872 nan 8.190 nan 0.000 0.451 68 D N 2.225 122.563 120.400 -0.104 0.000 2.533 68 D HA 0.071 4.711 4.640 0.000 0.000 0.236 68 D C 1.176 177.467 176.300 -0.016 0.000 1.137 68 D CA 1.069 55.067 54.000 -0.004 0.000 0.867 68 D CB 0.747 41.582 40.800 0.058 0.000 1.170 68 D HN 0.667 nan 8.370 nan 0.000 0.474 69 Q N 3.221 123.069 119.800 0.079 0.000 2.135 69 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 69 Q C 1.133 177.226 176.000 0.156 0.000 0.981 69 Q CA 1.301 57.213 55.803 0.181 0.000 0.856 69 Q CB -0.209 28.606 28.738 0.128 0.000 0.902 69 Q HN 0.558 nan 8.270 nan 0.000 0.425 70 N N 1.135 119.889 118.700 0.090 0.000 2.520 70 N HA -0.125 4.615 4.740 0.000 0.000 0.185 70 N C 1.432 177.008 175.510 0.109 0.000 1.068 70 N CA 0.873 53.976 53.050 0.087 0.000 0.911 70 N CB -0.245 38.292 38.487 0.082 0.000 0.961 70 N HN 0.428 nan 8.380 nan 0.000 0.446 71 L N -0.797 120.463 121.223 0.062 0.000 2.585 71 L HA 0.174 4.514 4.340 0.000 0.000 0.226 71 L C 1.659 178.566 176.870 0.062 0.000 1.113 71 L CA 0.022 54.916 54.840 0.090 0.000 0.876 71 L CB -0.350 41.673 42.059 -0.060 0.000 1.072 71 L HN 0.060 nan 8.230 nan 0.000 0.468 72 H N 1.035 120.116 119.070 0.019 0.000 2.352 72 H HA -0.117 4.439 4.556 0.000 0.000 0.299 72 H C -0.448 174.850 175.328 -0.050 0.000 1.097 72 H CA 2.178 58.212 56.048 -0.023 0.000 1.311 72 H CB -0.975 28.759 29.762 -0.047 0.000 1.377 72 H HN 0.232 nan 8.280 nan 0.000 0.504 73 P HA -0.194 nan 4.420 nan 0.000 0.221 73 P C 0.238 177.370 177.300 -0.279 0.000 1.145 73 P CA 1.489 64.452 63.100 -0.229 0.000 0.795 73 P CB -0.047 31.392 31.700 -0.434 0.000 0.775 74 Y N -1.244 119.106 120.300 0.083 0.000 2.457 74 Y HA 0.127 4.677 4.550 0.000 0.000 0.263 74 Y C 1.243 177.294 175.900 0.252 0.000 1.164 74 Y CA -0.436 57.741 58.100 0.128 0.000 1.274 74 Y CB -0.362 38.131 38.460 0.055 0.000 1.097 74 Y HN -0.319 nan 8.280 nan 0.000 0.523 75 V N 2.110 122.196 119.914 0.287 0.000 2.470 75 V HA 0.007 4.127 4.120 0.000 0.000 0.276 75 V C -0.191 175.980 176.094 0.128 0.000 1.040 75 V CA -0.321 62.086 62.300 0.179 0.000 1.008 75 V CB 0.467 32.314 31.823 0.040 0.000 0.990 75 V HN 0.274 nan 8.190 nan 0.000 0.477 76 N N 5.437 124.207 118.700 0.117 0.000 2.501 76 N HA 0.466 5.206 4.740 0.000 0.000 0.245 76 N C -0.906 174.634 175.510 0.049 0.000 0.974 76 N CA -0.368 52.731 53.050 0.081 0.000 0.941 76 N CB 0.732 39.274 38.487 0.091 0.000 1.122 76 N HN 0.589 nan 8.380 nan 0.000 0.507 77 I N 1.818 122.411 120.570 0.038 0.000 2.321 77 I HA 0.340 4.511 4.170 0.000 0.000 0.291 77 I C 0.138 176.262 176.117 0.012 0.000 0.998 77 I CA -0.491 60.820 61.300 0.018 0.000 1.227 77 I CB 1.324 39.334 38.000 0.018 0.000 1.368 77 I HN 0.447 nan 8.210 nan 0.000 0.466 78 E N 5.255 125.454 120.200 -0.002 0.000 2.272 78 E HA 0.587 4.937 4.350 0.000 0.000 0.269 78 E C -1.693 174.898 176.600 -0.015 0.000 0.877 78 E CA -0.699 55.701 56.400 0.001 0.000 0.755 78 E CB 2.509 32.212 29.700 0.005 0.000 1.192 78 E HN 0.318 nan 8.360 nan 0.000 0.422 79 V N 3.012 122.931 119.914 0.008 0.000 2.357 79 V HA 0.420 4.541 4.120 0.000 0.000 0.284 79 V C -0.481 175.634 176.094 0.036 0.000 1.018 79 V CA -0.663 61.652 62.300 0.025 0.000 0.841 79 V CB 1.409 33.280 31.823 0.080 0.000 0.991 79 V HN 0.394 nan 8.190 nan 0.000 0.437 80 K N 3.155 123.572 120.400 0.028 0.000 2.507 80 K HA 0.365 4.685 4.320 0.000 0.000 0.252 80 K C -0.395 176.224 176.600 0.030 0.000 0.943 80 K CA -0.514 55.789 56.287 0.026 0.000 0.808 80 K CB 1.238 33.745 32.500 0.013 0.000 1.142 80 K HN 0.919 nan 8.250 nan 0.000 0.426 81 D N 3.330 123.751 120.400 0.035 0.000 2.686 81 D HA -0.199 4.441 4.640 0.000 0.000 0.235 81 D C 0.006 176.338 176.300 0.053 0.000 1.160 81 D CA 1.385 55.406 54.000 0.036 0.000 0.645 81 D CB -0.681 40.132 40.800 0.021 0.000 1.039 81 D HN 0.869 nan 8.370 nan 0.000 0.423 82 R N -3.312 117.237 120.500 0.082 0.000 3.863 82 R HA -0.219 4.122 4.340 0.000 0.000 0.313 82 R C -0.262 176.126 176.300 0.147 0.000 1.202 82 R CA 0.844 57.023 56.100 0.132 0.000 0.852 82 R CB -1.958 28.410 30.300 0.114 0.000 1.292 82 R HN 0.208 nan 8.270 nan 0.000 0.519 83 V N 1.549 121.514 119.914 0.084 0.000 2.417 83 V HA 0.352 4.472 4.120 0.000 0.000 0.291 83 V C 0.135 176.212 176.094 -0.028 0.000 1.024 83 V CA -0.852 61.467 62.300 0.033 0.000 0.861 83 V CB 1.648 33.465 31.823 -0.010 0.000 0.985 83 V HN 0.139 nan 8.190 nan 0.000 0.436 84 L N 5.928 127.063 121.223 -0.147 0.000 2.276 84 L HA 0.734 5.074 4.340 0.000 0.000 0.286 84 L C 0.364 177.138 176.870 -0.160 0.000 1.061 84 L CA 0.638 55.316 54.840 -0.269 0.000 0.807 84 L CB 1.440 43.065 42.059 -0.724 0.000 1.177 84 L HN 0.895 nan 8.230 nan 0.000 0.429 85 T N 3.375 117.871 114.554 -0.096 0.000 2.848 85 T HA 0.706 5.056 4.350 0.000 0.000 0.285 85 T C -0.398 174.283 174.700 -0.032 0.000 0.995 85 T CA -0.520 61.541 62.100 -0.064 0.000 0.970 85 T CB 1.008 69.843 68.868 -0.056 0.000 0.976 85 T HN 0.457 nan 8.240 nan 0.000 0.441 86 I N 2.430 122.989 120.570 -0.019 0.000 2.439 86 I HA 0.733 4.904 4.170 0.000 0.000 0.285 86 I C 0.044 176.106 176.117 -0.091 0.000 1.021 86 I CA -0.811 60.472 61.300 -0.028 0.000 1.091 86 I CB 1.437 39.423 38.000 -0.022 0.000 1.242 86 I HN 1.063 nan 8.210 nan 0.000 0.439 87 A N 5.081 127.869 122.820 -0.055 0.000 2.568 87 A HA 0.808 5.129 4.320 0.000 0.000 0.291 87 A C -1.522 176.060 177.584 -0.003 0.000 1.159 87 A CA -0.493 51.492 52.037 -0.087 0.000 0.679 87 A CB 1.006 19.991 19.000 -0.025 0.000 1.285 87 A HN 0.365 nan 8.150 nan 0.000 0.428 88 F N 0.884 120.925 119.950 0.152 0.000 2.399 88 F HA 0.659 5.186 4.527 0.000 0.000 0.342 88 F C 0.649 176.510 175.800 0.102 0.000 1.106 88 F CA 0.259 58.339 58.000 0.134 0.000 1.196 88 F CB 1.300 40.367 39.000 0.112 0.000 1.163 88 F HN 0.537 nan 8.300 nan 0.000 0.547 89 K N 0.284 120.893 120.400 0.349 0.000 2.525 89 K HA 0.516 4.836 4.320 0.000 0.000 0.254 89 K C -0.011 176.737 176.600 0.248 0.000 0.934 89 K CA -0.110 56.310 56.287 0.220 0.000 0.802 89 K CB 1.815 34.411 32.500 0.160 0.000 1.295 89 K HN 0.740 nan 8.250 nan 0.000 0.433 90 G N 1.341 110.239 108.800 0.164 0.000 2.130 90 G HA2 0.086 4.046 3.960 0.000 0.000 0.216 90 G HA3 0.086 4.046 3.960 0.000 0.000 0.216 90 G C -0.379 174.588 174.900 0.112 0.000 0.999 90 G CA -0.024 45.184 45.100 0.179 0.000 0.686 90 G HN 1.114 nan 8.290 nan 0.000 0.515 91 A N -2.392 120.370 122.820 -0.096 0.000 2.594 91 A HA 0.888 5.208 4.320 0.000 0.000 0.301 91 A C -0.333 177.078 177.584 -0.289 0.000 1.022 91 A CA 0.638 52.472 52.037 -0.337 0.000 0.738 91 A CB -0.059 18.384 19.000 -0.928 0.000 1.263 91 A HN 1.940 nan 8.150 nan 0.000 0.409 92 K N 0.824 121.062 120.400 -0.270 0.000 2.316 92 K HA 0.603 4.923 4.320 0.000 0.000 0.289 92 K C -0.335 176.195 176.600 -0.117 0.000 1.070 92 K CA -0.070 56.132 56.287 -0.142 0.000 0.928 92 K CB 0.779 33.188 32.500 -0.152 0.000 1.039 92 K HN 1.495 nan 8.250 nan 0.000 0.480 93 V N 4.101 123.919 119.914 -0.159 0.000 2.368 93 V HA 0.067 4.187 4.120 0.000 0.000 0.266 93 V C 0.235 176.331 176.094 0.004 0.000 1.045 93 V CA -0.389 61.779 62.300 -0.220 0.000 0.899 93 V CB 1.036 32.490 31.823 -0.614 0.000 1.006 93 V HN 0.951 nan 8.190 nan 0.000 0.470 94 D N 2.161 122.580 120.400 0.032 0.000 2.194 94 D HA 0.033 4.673 4.640 0.000 0.000 0.204 94 D C 0.592 176.938 176.300 0.077 0.000 0.964 94 D CA 1.233 55.261 54.000 0.046 0.000 0.846 94 D CB 0.229 41.021 40.800 -0.014 0.000 0.962 94 D HN 0.775 nan 8.370 nan 0.000 0.490 95 H N -1.319 117.733 119.070 -0.031 0.000 3.038 95 H HA 0.388 4.944 4.556 0.000 0.000 0.362 95 H C -1.624 173.730 175.328 0.043 0.000 1.167 95 H CA -0.983 55.017 56.048 -0.079 0.000 1.197 95 H CB 0.950 30.667 29.762 -0.075 0.000 1.840 95 H HN -0.153 nan 8.280 nan 0.000 0.540 96 F N 0.673 120.367 119.950 -0.426 0.000 2.626 96 F HA 0.486 5.014 4.527 0.000 0.000 0.311 96 F C 0.217 175.817 175.800 -0.334 0.000 1.088 96 F CA -0.737 57.131 58.000 -0.220 0.000 0.949 96 F CB 1.093 40.093 39.000 -0.001 0.000 1.322 96 F HN 0.421 nan 8.300 nan 0.000 0.461 97 T N -0.482 114.164 114.554 0.153 0.000 2.732 97 T HA 0.077 4.427 4.350 0.000 0.000 0.261 97 T C 0.094 174.925 174.700 0.219 0.000 1.040 97 T CA 1.446 63.618 62.100 0.120 0.000 1.145 97 T CB -0.207 68.748 68.868 0.145 0.000 0.866 97 T HN 0.559 nan 8.240 nan 0.000 0.427 98 K N -0.443 120.172 120.400 0.358 0.000 2.568 98 K HA 0.502 4.822 4.320 0.000 0.000 0.273 98 K C -2.471 174.289 176.600 0.266 0.000 0.951 98 K CA -0.713 55.778 56.287 0.341 0.000 0.854 98 K CB 1.684 34.293 32.500 0.181 0.000 1.424 98 K HN -0.030 nan 8.250 nan 0.000 0.427 99 F N 4.872 124.847 119.950 0.041 0.000 2.716 99 F HA 0.548 5.075 4.527 0.000 0.000 0.354 99 F C -1.537 174.208 175.800 -0.092 0.000 1.168 99 F CA -1.122 56.766 58.000 -0.187 0.000 1.045 99 F CB 0.601 39.290 39.000 -0.517 0.000 1.311 99 F HN 0.351 nan 8.300 nan 0.000 0.477 100 I N 6.429 127.171 120.570 0.287 0.000 2.389 100 I HA 0.435 4.605 4.170 0.000 0.000 0.288 100 I C -0.796 175.365 176.117 0.075 0.000 0.999 100 I CA -1.005 60.374 61.300 0.133 0.000 1.129 100 I CB 1.816 39.864 38.000 0.080 0.000 1.288 100 I HN 0.116 nan 8.210 nan 0.000 0.444 101 V N 6.428 126.296 119.914 -0.077 0.000 2.547 101 V HA 0.440 4.560 4.120 0.000 0.000 0.299 101 V C -0.112 175.830 176.094 -0.254 0.000 1.040 101 V CA -0.720 61.425 62.300 -0.258 0.000 0.913 101 V CB 1.951 33.337 31.823 -0.728 0.000 0.992 101 V HN 0.633 nan 8.190 nan 0.000 0.449 102 K N 2.303 122.593 120.400 -0.184 0.000 2.545 102 K HA 0.665 4.985 4.320 0.000 0.000 0.252 102 K C -1.071 175.488 176.600 -0.069 0.000 0.948 102 K CA -0.183 56.041 56.287 -0.106 0.000 0.827 102 K CB 1.878 34.348 32.500 -0.051 0.000 1.128 102 K HN 0.835 nan 8.250 nan 0.000 0.429 103 T N 2.071 116.624 114.554 -0.001 0.000 2.853 103 T HA 0.466 4.816 4.350 0.000 0.000 0.311 103 T C -2.009 172.793 174.700 0.170 0.000 1.307 103 T CA -0.786 61.391 62.100 0.129 0.000 1.019 103 T CB 1.075 70.064 68.868 0.202 0.000 1.264 103 T HN 0.844 nan 8.240 nan 0.000 0.497 104 N N 0.709 119.517 118.700 0.181 0.000 2.416 104 N HA 0.715 5.456 4.740 0.000 0.000 0.276 104 N C -1.340 174.159 175.510 -0.018 0.000 1.261 104 N CA -0.577 52.441 53.050 -0.053 0.000 0.790 104 N CB 2.029 40.423 38.487 -0.154 0.000 1.554 104 N HN 0.858 nan 8.380 nan 0.000 0.481 105 S N -0.563 115.047 115.700 -0.151 0.000 2.643 105 S HA 0.403 4.873 4.470 0.000 0.000 0.270 105 S C 0.189 174.655 174.600 -0.223 0.000 1.166 105 S CA -0.784 57.238 58.200 -0.297 0.000 0.815 105 S CB 1.994 64.705 63.200 -0.815 0.000 1.139 105 S HN 0.546 nan 8.310 nan 0.000 0.472 106 K N -0.666 119.555 120.400 -0.299 0.000 2.167 106 K HA 0.115 4.435 4.320 0.000 0.000 0.203 106 K C -0.610 175.535 176.600 -0.758 0.000 1.052 106 K CA 0.942 56.879 56.287 -0.583 0.000 0.956 106 K CB 0.010 32.098 32.500 -0.686 0.000 0.735 106 K HN 0.628 nan 8.250 nan 0.000 0.451 107 W N 0.151 121.462 121.300 0.019 0.000 3.217 107 W HA 0.385 5.045 4.660 0.000 0.000 0.323 107 W C -1.368 175.186 176.519 0.058 0.000 1.216 107 W CA -0.947 56.427 57.345 0.049 0.000 1.194 107 W CB 1.013 30.480 29.460 0.012 0.000 1.397 107 W HN -0.264 nan 8.180 nan 0.000 0.537 108 L N 2.925 124.341 121.223 0.320 0.000 2.366 108 L HA 0.610 4.951 4.340 0.000 0.000 0.266 108 L C 0.558 177.495 176.870 0.112 0.000 1.010 108 L CA -0.031 54.883 54.840 0.122 0.000 0.879 108 L CB 1.011 43.063 42.059 -0.011 0.000 1.228 108 L HN 0.710 nan 8.230 nan 0.000 0.439 109 A N 3.861 126.726 122.820 0.075 0.000 1.935 109 A HA 0.738 5.058 4.320 0.000 0.000 0.214 109 A C 0.859 178.441 177.584 -0.004 0.000 1.178 109 A CA 0.935 52.989 52.037 0.028 0.000 0.640 109 A CB -0.027 18.976 19.000 0.004 0.000 0.825 109 A HN 0.796 nan 8.150 nan 0.000 0.447 110 A N -1.645 121.157 122.820 -0.030 0.000 2.547 110 A HA 0.722 5.042 4.320 0.000 0.000 0.297 110 A C -0.670 176.823 177.584 -0.152 0.000 1.056 110 A CA 0.131 52.125 52.037 -0.073 0.000 0.688 110 A CB 0.904 19.864 19.000 -0.066 0.000 1.282 110 A HN 1.539 nan 8.150 nan 0.000 0.400 111 A N 1.695 124.387 122.820 -0.213 0.000 2.422 111 A HA 0.814 5.134 4.320 0.000 0.000 0.302 111 A C -0.927 176.445 177.584 -0.353 0.000 1.041 111 A CA -0.603 51.189 52.037 -0.409 0.000 0.708 111 A CB 1.559 20.142 19.000 -0.696 0.000 1.257 111 A HN 0.531 nan 8.150 nan 0.000 0.414 112 K N 2.060 122.228 120.400 -0.387 0.000 2.450 112 K HA 0.574 4.894 4.320 0.000 0.000 0.257 112 K C -1.702 174.702 176.600 -0.327 0.000 0.953 112 K CA -0.312 55.807 56.287 -0.280 0.000 0.844 112 K CB 1.537 33.916 32.500 -0.202 0.000 1.103 112 K HN 0.481 nan 8.250 nan 0.000 0.429 113 V N 2.974 122.734 119.914 -0.257 0.000 2.349 113 V HA 0.391 4.511 4.120 0.000 0.000 0.284 113 V C -0.204 175.812 176.094 -0.130 0.000 1.014 113 V CA -0.606 61.553 62.300 -0.235 0.000 0.826 113 V CB 1.447 33.139 31.823 -0.217 0.000 1.009 113 V HN 0.720 nan 8.190 nan 0.000 0.431 114 S N 2.238 117.870 115.700 -0.114 0.000 2.806 114 S HA 0.956 5.426 4.470 0.000 0.000 0.315 114 S C 0.677 175.251 174.600 -0.042 0.000 1.127 114 S CA 0.167 58.326 58.200 -0.067 0.000 0.918 114 S CB 1.787 64.949 63.200 -0.064 0.000 1.240 114 S HN 1.550 nan 8.310 nan 0.000 0.552 115 G N 1.850 110.637 108.800 -0.021 0.000 2.556 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.283 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.283 115 G C -0.059 174.847 174.900 0.010 0.000 1.177 115 G CA 0.607 45.708 45.100 0.001 0.000 0.978 115 G HN 0.685 nan 8.290 nan 0.000 0.554 116 N N 1.371 120.086 118.700 0.026 0.000 2.458 116 N HA 0.600 5.340 4.740 0.000 0.000 0.274 116 N C 0.450 175.985 175.510 0.042 0.000 1.242 116 N CA 0.848 53.918 53.050 0.033 0.000 0.904 116 N CB 0.297 38.808 38.487 0.040 0.000 1.206 116 N HN 0.953 nan 8.380 nan 0.000 0.510 117 A N 0.569 123.405 122.820 0.027 0.000 2.407 117 A HA 0.290 4.610 4.320 0.000 0.000 0.248 117 A C 0.075 177.704 177.584 0.075 0.000 1.082 117 A CA -0.215 51.846 52.037 0.040 0.000 0.785 117 A CB 0.256 19.255 19.000 -0.002 0.000 1.020 117 A HN 0.413 nan 8.150 nan 0.000 0.489 118 N N 1.323 120.090 118.700 0.113 0.000 2.564 118 N HA 0.410 5.150 4.740 0.000 0.000 0.248 118 N C -1.373 174.257 175.510 0.200 0.000 0.986 118 N CA -0.353 52.773 53.050 0.127 0.000 0.921 118 N CB 0.301 38.846 38.487 0.096 0.000 1.136 118 N HN 0.483 nan 8.380 nan 0.000 0.509 122 N N 1.424 120.094 118.700 -0.050 0.000 2.236 122 N HA 0.097 4.837 4.740 0.000 0.000 0.196 122 N C 0.613 176.096 175.510 -0.046 0.000 1.114 122 N CA 0.483 53.506 53.050 -0.045 0.000 0.859 122 N CB 1.150 39.608 38.487 -0.048 0.000 0.982 122 N HN 0.833 nan 8.380 nan 0.000 0.493 123 S N 0.002 115.670 115.700 -0.052 0.000 2.689 123 S HA 0.686 5.156 4.470 0.000 0.000 0.306 123 S C -2.948 171.640 174.600 -0.020 0.000 1.104 123 S CA -1.500 56.669 58.200 -0.053 0.000 0.973 123 S CB 2.077 65.217 63.200 -0.100 0.000 1.121 123 S HN -0.221 nan 8.310 nan 0.000 0.523 124 P HA 0.311 nan 4.420 nan 0.000 0.268 124 P C -1.139 176.168 177.300 0.011 0.000 1.208 124 P CA -0.333 62.762 63.100 -0.007 0.000 0.777 124 P CB 0.215 31.904 31.700 -0.018 0.000 0.875 125 L N 2.328 123.573 121.223 0.036 0.000 2.376 125 L HA 0.548 4.888 4.340 0.000 0.000 0.275 125 L C -0.871 176.047 176.870 0.079 0.000 0.987 125 L CA 0.180 55.071 54.840 0.084 0.000 0.828 125 L CB 1.457 43.591 42.059 0.126 0.000 1.249 125 L HN 0.266 nan 8.230 nan 0.000 0.409 126 T N 3.425 118.044 114.554 0.109 0.000 2.876 126 T HA 0.982 5.332 4.350 0.000 0.000 0.289 126 T C -0.188 174.669 174.700 0.263 0.000 1.014 126 T CA -0.186 61.996 62.100 0.136 0.000 0.986 126 T CB 1.768 70.699 68.868 0.104 0.000 1.021 126 T HN 1.057 nan 8.240 nan 0.000 0.458 127 G N 1.404 110.332 108.800 0.213 0.000 2.333 127 G HA2 0.282 4.242 3.960 0.000 0.000 0.288 127 G HA3 0.282 4.242 3.960 0.000 0.000 0.288 127 G C -0.158 174.775 174.900 0.055 0.000 1.286 127 G CA -0.094 45.127 45.100 0.200 0.000 0.865 127 G HN 0.578 nan 8.290 nan 0.000 0.506 128 D N -0.284 120.096 120.400 -0.034 0.000 2.154 128 D HA 0.151 4.791 4.640 0.000 0.000 0.211 128 D C 0.533 176.820 176.300 -0.021 0.000 0.977 128 D CA 1.477 55.446 54.000 -0.053 0.000 0.869 128 D CB 0.274 41.002 40.800 -0.120 0.000 1.022 128 D HN 0.446 nan 8.370 nan 0.000 0.461 129 E N -0.994 119.192 120.200 -0.022 0.000 2.308 129 E HA 0.434 4.784 4.350 0.000 0.000 0.275 129 E C -1.282 175.324 176.600 0.010 0.000 0.890 129 E CA -0.605 55.791 56.400 -0.006 0.000 0.754 129 E CB 2.345 32.032 29.700 -0.021 0.000 1.207 129 E HN -0.071 nan 8.360 nan 0.000 0.426 130 T N 1.397 115.965 114.554 0.023 0.000 2.841 130 T HA 0.371 4.721 4.350 0.000 0.000 0.285 130 T C -0.683 174.025 174.700 0.014 0.000 0.991 130 T CA -0.541 61.577 62.100 0.029 0.000 0.966 130 T CB 1.327 70.231 68.868 0.059 0.000 0.962 130 T HN 0.112 nan 8.240 nan 0.000 0.438 131 V N 5.062 124.973 119.914 -0.005 0.000 2.384 131 V HA 0.556 4.676 4.120 0.000 0.000 0.287 131 V C -0.334 175.739 176.094 -0.035 0.000 1.020 131 V CA -0.752 61.538 62.300 -0.017 0.000 0.850 131 V CB 1.254 33.061 31.823 -0.027 0.000 0.987 131 V HN 0.788 nan 8.190 nan 0.000 0.436 132 I N 4.357 124.910 120.570 -0.027 0.000 2.465 132 I HA 0.673 4.843 4.170 0.000 0.000 0.291 132 I C 0.149 176.232 176.117 -0.055 0.000 1.014 132 I CA -0.594 60.675 61.300 -0.051 0.000 1.093 132 I CB 1.851 39.851 38.000 0.000 0.000 1.267 132 I HN 0.650 nan 8.210 nan 0.000 0.431 133 K N 4.361 124.707 120.400 -0.090 0.000 2.323 133 K HA 0.917 5.237 4.320 0.000 0.000 0.259 133 K C -0.939 175.609 176.600 -0.088 0.000 0.947 133 K CA -0.580 55.661 56.287 -0.076 0.000 0.819 133 K CB 1.944 34.399 32.500 -0.077 0.000 1.109 133 K HN 0.801 nan 8.250 nan 0.000 0.429 134 A N 2.908 125.693 122.820 -0.058 0.000 2.356 134 A HA 0.785 5.106 4.320 0.000 0.000 0.310 134 A C -0.417 177.143 177.584 -0.039 0.000 1.075 134 A CA -0.448 51.558 52.037 -0.051 0.000 0.746 134 A CB 0.681 19.667 19.000 -0.023 0.000 1.221 134 A HN 1.075 nan 8.150 nan 0.000 0.443 135 N N 1.428 120.104 118.700 -0.040 0.000 3.439 135 N HA 0.813 5.553 4.740 0.000 0.000 0.343 135 N C 0.614 176.111 175.510 -0.021 0.000 1.597 135 N CA 0.429 53.462 53.050 -0.029 0.000 0.733 135 N CB 0.365 38.833 38.487 -0.032 0.000 1.973 135 N HN 1.992 nan 8.380 nan 0.000 0.646 136 A N -0.008 122.802 122.820 -0.016 0.000 5.308 136 A HA -0.290 4.030 4.320 0.000 0.000 0.321 136 A C -0.090 177.492 177.584 -0.003 0.000 1.849 136 A CA 1.453 53.485 52.037 -0.009 0.000 0.713 136 A CB -2.064 16.931 19.000 -0.009 0.000 1.360 136 A HN 0.864 nan 8.150 nan 0.000 0.384 137 N N 0.362 119.063 118.700 0.002 0.000 2.541 137 N HA 0.347 5.087 4.740 0.000 0.000 0.297 137 N C -0.655 174.863 175.510 0.013 0.000 1.503 137 N CA 0.549 53.603 53.050 0.008 0.000 0.919 137 N CB 0.830 39.324 38.487 0.010 0.000 1.305 137 N HN 0.562 nan 8.380 nan 0.000 0.501 138 S N 0.770 116.475 115.700 0.009 0.000 2.614 138 S HA 0.424 4.894 4.470 0.000 0.000 0.265 138 S C -0.061 174.557 174.600 0.030 0.000 1.303 138 S CA -0.374 57.836 58.200 0.018 0.000 1.000 138 S CB 1.404 64.605 63.200 0.001 0.000 0.935 138 S HN 0.282 nan 8.310 nan 0.000 0.551 139 L N 1.677 122.930 121.223 0.050 0.000 2.386 139 L HA 0.706 5.046 4.340 0.000 0.000 0.271 139 L C -1.260 175.667 176.870 0.094 0.000 0.993 139 L CA -0.509 54.366 54.840 0.058 0.000 0.819 139 L CB 1.694 43.785 42.059 0.053 0.000 1.294 139 L HN 0.457 nan 8.230 nan 0.000 0.414 140 V N 4.564 124.534 119.914 0.094 0.000 2.555 140 V HA 0.584 4.704 4.120 0.000 0.000 0.302 140 V C -0.662 175.477 176.094 0.074 0.000 1.038 140 V CA -0.480 61.903 62.300 0.139 0.000 0.887 140 V CB 1.823 33.752 31.823 0.177 0.000 0.991 140 V HN 0.800 nan 8.190 nan 0.000 0.434 141 Q N 4.817 124.636 119.800 0.032 0.000 2.337 141 Q HA 0.505 4.845 4.340 0.000 0.000 0.260 141 Q C -1.392 174.593 176.000 -0.025 0.000 0.982 141 Q CA -0.374 55.432 55.803 0.005 0.000 0.734 141 Q CB 2.283 31.018 28.738 -0.005 0.000 1.272 141 Q HN 0.610 nan 8.270 nan 0.000 0.461 142 L N 3.334 124.564 121.223 0.012 0.000 2.288 142 L HA 0.318 4.658 4.340 0.000 0.000 0.283 142 L C 0.900 177.786 176.870 0.026 0.000 1.072 142 L CA -0.163 54.687 54.840 0.017 0.000 0.862 142 L CB 0.451 42.539 42.059 0.050 0.000 1.245 142 L HN 0.510 nan 8.230 nan 0.000 0.432 143 K N 0.792 121.199 120.400 0.012 0.000 2.262 143 K HA 0.086 4.406 4.320 0.000 0.000 0.200 143 K C 0.382 177.005 176.600 0.038 0.000 1.049 143 K CA 0.460 56.759 56.287 0.020 0.000 0.979 143 K CB 0.511 33.013 32.500 0.003 0.000 0.773 143 K HN 0.513 nan 8.250 nan 0.000 0.474 144 E N 0.528 120.748 120.200 0.034 0.000 2.281 144 E HA 0.181 4.531 4.350 0.000 0.000 0.257 144 E C -0.532 176.088 176.600 0.034 0.000 0.971 144 E CA -0.524 55.900 56.400 0.041 0.000 0.839 144 E CB 0.928 30.639 29.700 0.018 0.000 1.238 144 E HN -0.149 nan 8.360 nan 0.000 0.412 145 T N 0.826 115.382 114.554 0.004 0.000 2.831 145 T HA 0.113 4.463 4.350 0.000 0.000 0.291 145 T C 0.208 174.852 174.700 -0.093 0.000 0.981 145 T CA -0.046 61.971 62.100 -0.140 0.000 1.174 145 T CB -0.040 68.666 68.868 -0.271 0.000 0.929 145 T HN 0.085 nan 8.240 nan 0.000 0.532 146 V N 5.206 125.069 119.914 -0.085 0.000 2.348 146 V HA 0.254 4.374 4.120 0.000 0.000 0.270 146 V C 0.554 176.619 176.094 -0.049 0.000 1.037 146 V CA -0.535 61.751 62.300 -0.024 0.000 0.872 146 V CB 1.049 32.885 31.823 0.022 0.000 1.002 146 V HN 0.965 nan 8.190 nan 0.000 0.464 147 T N 5.470 120.009 114.554 -0.025 0.000 2.947 147 T HA 0.582 4.932 4.350 0.000 0.000 0.337 147 T C -0.260 174.455 174.700 0.025 0.000 1.139 147 T CA -0.347 61.743 62.100 -0.016 0.000 0.992 147 T CB 0.837 69.692 68.868 -0.022 0.000 1.043 147 T HN 0.651 nan 8.240 nan 0.000 0.498 148 V N 0.291 120.220 119.914 0.025 0.000 3.114 148 V HA 0.930 5.050 4.120 0.000 0.000 0.308 148 V C 1.038 177.146 176.094 0.022 0.000 1.168 148 V CA -0.713 61.607 62.300 0.035 0.000 1.015 148 V CB 1.470 33.319 31.823 0.043 0.000 1.050 148 V HN 0.595 nan 8.190 nan 0.000 0.433 149 G N 0.489 109.298 108.800 0.015 0.000 2.414 149 G HA2 -0.005 3.955 3.960 0.000 0.000 0.215 149 G HA3 -0.005 3.955 3.960 0.000 0.000 0.215 149 G C 0.542 175.448 174.900 0.009 0.000 1.188 149 G CA 1.057 46.161 45.100 0.006 0.000 0.783 149 G HN 0.845 nan 8.290 nan 0.000 0.537 150 K N -0.456 119.951 120.400 0.011 0.000 2.482 150 K HA 0.510 4.830 4.320 0.000 0.000 0.251 150 K C -2.025 174.589 176.600 0.024 0.000 0.936 150 K CA -0.848 55.449 56.287 0.016 0.000 0.791 150 K CB 1.997 34.502 32.500 0.007 0.000 1.213 150 K HN 0.056 nan 8.250 nan 0.000 0.428 151 L N 3.716 124.959 121.223 0.035 0.000 2.287 151 L HA 0.408 4.748 4.340 0.000 0.000 0.287 151 L C -1.231 175.662 176.870 0.039 0.000 1.022 151 L CA -0.080 54.784 54.840 0.040 0.000 0.814 151 L CB 1.390 43.478 42.059 0.049 0.000 1.217 151 L HN 0.587 nan 8.230 nan 0.000 0.420 152 D N 5.388 125.804 120.400 0.027 0.000 2.471 152 D HA 0.402 5.042 4.640 0.000 0.000 0.245 152 D C -1.415 174.894 176.300 0.014 0.000 1.116 152 D CA -0.111 53.902 54.000 0.022 0.000 0.853 152 D CB 0.836 41.642 40.800 0.010 0.000 1.123 152 D HN 0.469 nan 8.370 nan 0.000 0.540 153 L N 3.632 124.864 121.223 0.015 0.000 2.341 153 L HA 0.532 4.872 4.340 0.000 0.000 0.278 153 L C -0.296 176.569 176.870 -0.008 0.000 1.005 153 L CA -0.874 53.968 54.840 0.003 0.000 0.818 153 L CB 1.811 43.871 42.059 0.001 0.000 1.259 153 L HN 0.339 nan 8.230 nan 0.000 0.418 154 N N 2.013 120.703 118.700 -0.016 0.000 2.480 154 N HA 0.536 5.276 4.740 0.000 0.000 0.289 154 N C -1.283 174.212 175.510 -0.025 0.000 1.073 154 N CA -0.541 52.496 53.050 -0.021 0.000 0.885 154 N CB 2.097 40.571 38.487 -0.022 0.000 1.421 154 N HN 0.347 nan 8.380 nan 0.000 0.503 155 V N 1.490 121.388 119.914 -0.025 0.000 2.555 155 V HA 0.942 5.062 4.120 0.000 0.000 0.302 155 V C 0.000 176.080 176.094 -0.023 0.000 1.038 155 V CA -0.428 61.858 62.300 -0.024 0.000 0.887 155 V CB 1.053 32.863 31.823 -0.022 0.000 0.991 155 V HN 0.699 nan 8.190 nan 0.000 0.434 156 S N 2.782 118.469 115.700 -0.022 0.000 2.840 156 S HA 1.002 5.472 4.470 0.000 0.000 0.307 156 S C 0.643 175.234 174.600 -0.016 0.000 1.180 156 S CA 0.108 58.296 58.200 -0.019 0.000 0.846 156 S CB 0.981 64.169 63.200 -0.020 0.000 1.233 156 S HN 2.668 nan 8.310 nan 0.000 0.548 157 G N 0.986 109.778 108.800 -0.014 0.000 2.596 157 G HA2 0.043 4.003 3.960 0.000 0.000 0.295 157 G HA3 0.043 4.003 3.960 0.000 0.000 0.295 157 G C 0.638 175.533 174.900 -0.008 0.000 1.240 157 G CA 0.793 45.886 45.100 -0.010 0.000 0.985 157 G HN 2.131 nan 8.290 nan 0.000 0.555 158 S N -0.114 115.583 115.700 -0.005 0.000 2.562 158 S HA 0.825 5.296 4.470 0.000 0.000 0.246 158 S C 0.720 175.321 174.600 0.001 0.000 1.056 158 S CA 1.225 59.424 58.200 -0.001 0.000 1.042 158 S CB -0.173 63.028 63.200 0.002 0.000 0.822 158 S HN 2.136 nan 8.310 nan 0.000 0.465 159 A N 1.340 124.158 122.820 -0.002 0.000 2.332 159 A HA 0.710 5.030 4.320 0.000 0.000 0.258 159 A C 0.352 177.939 177.584 0.006 0.000 1.087 159 A CA -0.427 51.611 52.037 0.002 0.000 0.802 159 A CB 0.323 19.320 19.000 -0.005 0.000 1.042 159 A HN 0.516 nan 8.150 nan 0.000 0.489 163 V N 4.319 124.261 119.914 0.046 0.000 2.378 163 V HA 0.424 4.544 4.120 0.000 0.000 0.288 163 V C 0.818 176.956 176.094 0.074 0.000 1.016 163 V CA -0.471 61.864 62.300 0.059 0.000 0.840 163 V CB 1.664 33.524 31.823 0.062 0.000 0.994 163 V HN 0.891 nan 8.190 nan 0.000 0.431 164 N N 2.023 120.772 118.700 0.081 0.000 2.171 164 N HA -0.031 4.709 4.740 0.000 0.000 0.184 164 N C 0.507 176.116 175.510 0.166 0.000 1.021 164 N CA 1.195 54.303 53.050 0.097 0.000 0.854 164 N CB 0.013 38.552 38.487 0.086 0.000 0.994 164 N HN 0.866 nan 8.380 nan 0.000 0.426 165 H N -1.089 118.005 119.070 0.040 0.000 3.149 165 H HA 0.312 4.869 4.556 0.000 0.000 0.334 165 H C -1.744 173.611 175.328 0.046 0.000 1.000 165 H CA -0.740 55.334 56.048 0.043 0.000 1.415 165 H CB 0.812 30.596 29.762 0.037 0.000 1.819 165 H HN -0.071 nan 8.280 nan 0.000 0.486 166 L N 4.782 126.136 121.223 0.218 0.000 2.346 166 L HA 0.429 4.769 4.340 0.000 0.000 0.276 166 L C -1.009 175.890 176.870 0.048 0.000 1.006 166 L CA -0.315 54.566 54.840 0.069 0.000 0.817 166 L CB 1.617 43.735 42.059 0.098 0.000 1.272 166 L HN 0.611 nan 8.230 nan 0.000 0.421 167 E N 5.071 125.248 120.200 -0.038 0.000 2.235 167 E HA 0.710 5.060 4.350 0.000 0.000 0.252 167 E C -1.279 175.324 176.600 0.006 0.000 0.886 167 E CA -0.440 55.956 56.400 -0.006 0.000 0.767 167 E CB 1.819 31.491 29.700 -0.048 0.000 1.205 167 E HN 0.719 nan 8.360 nan 0.000 0.421 168 A N 2.349 125.183 122.820 0.025 0.000 2.556 168 A HA 0.510 4.830 4.320 0.000 0.000 0.294 168 A C 0.000 177.596 177.584 0.020 0.000 1.091 168 A CA -0.599 51.453 52.037 0.024 0.000 0.704 168 A CB 1.241 20.262 19.000 0.035 0.000 1.300 168 A HN 0.296 nan 8.150 nan 0.000 0.406 169 D N -0.156 120.252 120.400 0.014 0.000 2.183 169 D HA 0.090 4.730 4.640 0.000 0.000 0.205 169 D C 0.175 176.479 176.300 0.007 0.000 0.962 169 D CA 1.459 55.463 54.000 0.007 0.000 0.849 169 D CB 0.317 41.118 40.800 0.002 0.000 0.978 169 D HN 0.340 nan 8.370 nan 0.000 0.488 170 K N 0.133 120.542 120.400 0.014 0.000 2.468 170 K HA 0.456 4.777 4.320 0.000 0.000 0.252 170 K C -1.861 174.762 176.600 0.038 0.000 0.932 170 K CA -0.790 55.506 56.287 0.016 0.000 0.794 170 K CB 1.905 34.410 32.500 0.008 0.000 1.241 170 K HN -0.145 nan 8.250 nan 0.000 0.428 171 I N 2.185 122.789 120.570 0.058 0.000 2.433 171 I HA 0.448 4.619 4.170 0.000 0.000 0.292 171 I C -1.294 174.897 176.117 0.123 0.000 1.001 171 I CA -0.119 61.244 61.300 0.105 0.000 1.119 171 I CB 1.636 39.742 38.000 0.176 0.000 1.289 171 I HN 0.692 nan 8.210 nan 0.000 0.438 172 E N 6.307 126.573 120.200 0.110 0.000 2.199 172 E HA 0.485 4.835 4.350 0.000 0.000 0.265 172 E C -1.541 175.121 176.600 0.104 0.000 0.882 172 E CA -0.661 55.806 56.400 0.112 0.000 0.759 172 E CB 1.809 31.544 29.700 0.058 0.000 1.148 172 E HN 0.503 nan 8.360 nan 0.000 0.412 173 C N 2.675 122.055 119.300 0.133 0.000 2.364 173 C HA 0.406 4.867 4.460 0.000 0.000 0.324 173 C C -1.094 173.908 174.990 0.019 0.000 1.234 173 C CA -0.731 58.302 59.018 0.024 0.000 1.417 173 C CB 0.593 28.251 27.740 -0.136 0.000 2.101 173 C HN 0.703 nan 8.230 nan 0.000 0.466 174 D N 3.154 123.551 120.400 -0.006 0.000 2.549 174 D HA 0.500 5.140 4.640 0.000 0.000 0.251 174 D C -0.532 175.752 176.300 -0.026 0.000 1.153 174 D CA -0.029 53.967 54.000 -0.007 0.000 0.861 174 D CB 1.108 41.908 40.800 0.000 0.000 1.207 174 D HN 0.374 nan 8.370 nan 0.000 0.543 175 I N 1.417 121.967 120.570 -0.033 0.000 2.330 175 I HA 0.173 4.343 4.170 0.000 0.000 0.286 175 I C 0.028 176.129 176.117 -0.027 0.000 1.025 175 I CA -0.317 60.960 61.300 -0.038 0.000 1.197 175 I CB 1.418 39.384 38.000 -0.058 0.000 1.358 175 I HN 0.161 nan 8.210 nan 0.000 0.467 176 D N 3.866 124.252 120.400 -0.022 0.000 2.462 176 D HA 0.366 5.006 4.640 0.000 0.000 0.221 176 D C 0.588 176.878 176.300 -0.017 0.000 1.173 176 D CA -0.103 53.886 54.000 -0.017 0.000 0.831 176 D CB 1.650 42.441 40.800 -0.015 0.000 1.001 176 D HN 0.826 nan 8.370 nan 0.000 0.499 177 G N 0.090 108.879 108.800 -0.019 0.000 2.870 177 G HA2 0.393 4.353 3.960 0.000 0.000 0.299 177 G HA3 0.393 4.353 3.960 0.000 0.000 0.299 177 G C 0.636 175.526 174.900 -0.017 0.000 1.324 177 G CA 0.045 45.135 45.100 -0.016 0.000 0.808 177 G HN 0.158 nan 8.290 nan 0.000 0.535 178 S N -1.066 114.627 115.700 -0.012 0.000 2.660 178 S HA 0.338 4.808 4.470 0.000 0.000 0.223 178 S C 1.133 175.728 174.600 -0.008 0.000 0.963 178 S CA 0.584 58.778 58.200 -0.009 0.000 0.932 178 S CB -0.225 62.972 63.200 -0.004 0.000 0.775 178 S HN 1.019 nan 8.310 nan 0.000 0.531 179 G N 0.905 109.698 108.800 -0.011 0.000 2.583 179 G HA2 0.619 4.579 3.960 0.000 0.000 0.280 179 G HA3 0.619 4.579 3.960 0.000 0.000 0.280 179 G C -0.738 174.153 174.900 -0.016 0.000 1.376 179 G CA -0.357 44.739 45.100 -0.006 0.000 1.043 179 G HN 0.771 nan 8.290 nan 0.000 0.538 180 S N -1.531 114.166 115.700 -0.005 0.000 2.536 180 S HA 0.647 5.117 4.470 0.000 0.000 0.271 180 S C -1.083 173.515 174.600 -0.004 0.000 1.134 180 S CA -0.722 57.473 58.200 -0.008 0.000 0.897 180 S CB 1.695 64.933 63.200 0.063 0.000 1.094 180 S HN 0.511 nan 8.310 nan 0.000 0.473 181 I N 2.255 122.800 120.570 -0.041 0.000 2.378 181 I HA 0.407 4.577 4.170 0.000 0.000 0.291 181 I C -0.474 175.636 176.117 -0.012 0.000 0.992 181 I CA -0.400 60.877 61.300 -0.038 0.000 1.154 181 I CB 2.156 40.099 38.000 -0.094 0.000 1.315 181 I HN 0.661 nan 8.210 nan 0.000 0.448 182 T N 7.185 121.761 114.554 0.035 0.000 2.779 182 T HA 0.606 4.956 4.350 0.000 0.000 0.280 182 T C -0.174 174.549 174.700 0.039 0.000 0.987 182 T CA -0.325 61.813 62.100 0.065 0.000 0.966 182 T CB 1.092 69.999 68.868 0.066 0.000 0.933 182 T HN 0.279 nan 8.240 nan 0.000 0.442 183 I N 3.341 123.937 120.570 0.043 0.000 2.411 183 I HA 0.336 4.506 4.170 0.000 0.000 0.284 183 I C 1.006 177.178 176.117 0.091 0.000 1.012 183 I CA -0.714 60.625 61.300 0.064 0.000 1.119 183 I CB 1.984 40.022 38.000 0.063 0.000 1.261 183 I HN 0.544 nan 8.210 nan 0.000 0.448 184 K N 3.969 124.422 120.400 0.087 0.000 2.137 184 K HA 0.065 4.385 4.320 0.000 0.000 0.202 184 K C 0.557 177.205 176.600 0.082 0.000 1.052 184 K CA 0.939 57.273 56.287 0.079 0.000 0.961 184 K CB 0.394 32.926 32.500 0.053 0.000 0.741 184 K HN 0.469 nan 8.250 nan 0.000 0.452 185 K N -1.179 119.270 120.400 0.082 0.000 2.568 185 K HA 0.405 4.726 4.320 0.000 0.000 0.273 185 K C -0.869 175.804 176.600 0.123 0.000 0.951 185 K CA -0.235 56.076 56.287 0.040 0.000 0.854 185 K CB 2.035 34.471 32.500 -0.107 0.000 1.424 185 K HN 0.148 nan 8.250 nan 0.000 0.427 186 G N 1.305 110.173 108.800 0.114 0.000 2.306 186 G HA2 -0.011 3.949 3.960 0.000 0.000 0.262 186 G HA3 -0.011 3.949 3.960 0.000 0.000 0.262 186 G C -1.803 173.181 174.900 0.140 0.000 1.263 186 G CA -0.741 44.493 45.100 0.223 0.000 1.088 186 G HN 0.634 nan 8.290 nan 0.000 0.489 187 N N 0.120 118.896 118.700 0.128 0.000 2.264 187 N HA 0.688 5.428 4.740 0.000 0.000 0.288 187 N C -0.706 174.839 175.510 0.059 0.000 1.094 187 N CA 0.211 53.302 53.050 0.068 0.000 0.817 187 N CB 2.156 40.675 38.487 0.053 0.000 1.604 187 N HN 1.446 nan 8.380 nan 0.000 0.473 188 A N 1.190 124.033 122.820 0.039 0.000 2.398 188 A HA 0.374 4.694 4.320 0.000 0.000 0.301 188 A C 0.607 178.192 177.584 0.002 0.000 1.041 188 A CA -0.579 51.477 52.037 0.031 0.000 0.711 188 A CB 1.414 20.447 19.000 0.055 0.000 1.240 188 A HN 0.632 nan 8.150 nan 0.000 0.420 189 K N 0.600 120.999 120.400 -0.003 0.000 2.097 189 K HA -0.041 4.279 4.320 0.000 0.000 0.206 189 K C 0.208 176.789 176.600 -0.030 0.000 1.049 189 K CA 1.309 57.586 56.287 -0.016 0.000 0.933 189 K CB 0.171 32.665 32.500 -0.011 0.000 0.717 189 K HN 0.771 nan 8.250 nan 0.000 0.442 190 E N -1.063 119.120 120.200 -0.029 0.000 2.367 190 E HA 0.467 4.817 4.350 0.000 0.000 0.273 190 E C -1.012 175.554 176.600 -0.057 0.000 0.903 190 E CA -0.818 55.553 56.400 -0.049 0.000 0.764 190 E CB 2.409 32.086 29.700 -0.038 0.000 1.252 190 E HN 0.175 nan 8.360 nan 0.000 0.446 191 G N 1.348 110.080 108.800 -0.113 0.000 2.719 191 G HA2 0.434 4.394 3.960 0.000 0.000 0.298 191 G HA3 0.434 4.394 3.960 0.000 0.000 0.298 191 G C -1.540 173.237 174.900 -0.205 0.000 1.411 191 G CA -0.456 44.546 45.100 -0.163 0.000 0.991 191 G HN 0.325 nan 8.290 nan 0.000 0.509 192 D N 0.761 121.108 120.400 -0.088 0.000 2.505 192 D HA 0.343 4.983 4.640 0.000 0.000 0.250 192 D C -1.001 175.392 176.300 0.156 0.000 1.164 192 D CA -0.096 53.886 54.000 -0.029 0.000 0.870 192 D CB 1.638 42.445 40.800 0.012 0.000 1.160 192 D HN 0.165 nan 8.370 nan 0.000 0.549 193 Y N 0.463 120.757 120.300 -0.011 0.000 2.377 193 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 193 Y C 0.578 176.467 175.900 -0.018 0.000 1.011 193 Y CA -1.472 56.619 58.100 -0.014 0.000 1.093 193 Y CB 2.021 40.472 38.460 -0.015 0.000 1.201 193 Y HN 0.104 nan 8.280 nan 0.000 0.455 194 S N 4.306 120.086 115.700 0.132 0.000 2.672 194 S HA 0.731 5.201 4.470 0.000 0.000 0.291 194 S C -1.347 173.265 174.600 0.019 0.000 1.145 194 S CA -0.555 57.681 58.200 0.059 0.000 1.013 194 S CB 0.135 63.359 63.200 0.039 0.000 1.017 194 S HN 0.525 nan 8.310 nan 0.000 0.487 195 I N 5.486 126.061 120.570 0.008 0.000 2.382 195 I HA 0.359 4.529 4.170 0.000 0.000 0.285 195 I C 0.261 176.373 176.117 -0.009 0.000 1.007 195 I CA -0.597 60.694 61.300 -0.015 0.000 1.142 195 I CB 1.944 39.926 38.000 -0.031 0.000 1.289 195 I HN 0.479 nan 8.210 nan 0.000 0.453 196 V N 3.517 123.425 119.914 -0.011 0.000 3.621 196 V HA 0.012 4.132 4.120 0.000 0.000 0.263 196 V C 1.046 177.133 176.094 -0.011 0.000 1.272 196 V CA 0.669 62.964 62.300 -0.009 0.000 1.080 196 V CB 0.878 32.697 31.823 -0.007 0.000 0.816 196 V HN 0.796 nan 8.190 nan 0.000 0.451 197 S N -0.100 115.590 115.700 -0.016 0.000 2.505 197 S HA 0.496 4.966 4.470 0.000 0.000 0.273 197 S C 1.626 176.215 174.600 -0.018 0.000 1.123 197 S CA 0.462 58.653 58.200 -0.016 0.000 1.006 197 S CB 1.123 64.313 63.200 -0.017 0.000 1.243 197 S HN 0.375 nan 8.310 nan 0.000 0.498 198 S N -0.578 115.112 115.700 -0.017 0.000 2.593 198 S HA 0.420 4.890 4.470 0.000 0.000 0.217 198 S C 0.876 175.459 174.600 -0.028 0.000 0.966 198 S CA 0.187 58.376 58.200 -0.018 0.000 0.914 198 S CB -0.960 62.233 63.200 -0.012 0.000 0.776 198 S HN 0.904 nan 8.310 nan 0.000 0.523 199 G N 0.327 109.105 108.800 -0.037 0.000 2.651 199 G HA2 0.493 4.453 3.960 0.000 0.000 0.260 199 G HA3 0.493 4.453 3.960 0.000 0.000 0.260 199 G C -1.007 173.838 174.900 -0.092 0.000 1.216 199 G CA -0.314 44.755 45.100 -0.052 0.000 0.913 199 G HN 0.235 nan 8.290 nan 0.000 0.535 200 D N -0.628 119.692 120.400 -0.134 0.000 2.619 200 D HA 0.409 5.049 4.640 0.000 0.000 0.241 200 D C -0.508 175.586 176.300 -0.344 0.000 1.087 200 D CA -0.101 53.732 54.000 -0.278 0.000 0.851 200 D CB 2.521 43.094 40.800 -0.380 0.000 1.474 200 D HN 0.132 nan 8.370 nan 0.000 0.478 201 I N 1.976 122.301 120.570 -0.408 0.000 2.362 201 I HA 0.117 4.287 4.170 0.000 0.000 0.289 201 I C -0.260 175.559 176.117 -0.497 0.000 0.994 201 I CA -0.583 60.480 61.300 -0.394 0.000 1.158 201 I CB 1.124 38.889 38.000 -0.391 0.000 1.315 201 I HN 0.156 nan 8.210 nan 0.000 0.451 202 H N 6.810 125.770 119.070 -0.183 0.000 2.683 202 H HA 0.478 5.034 4.556 0.000 0.000 0.270 202 H C -0.126 175.125 175.328 -0.129 0.000 1.201 202 H CA -0.289 55.650 56.048 -0.181 0.000 1.277 202 H CB 1.365 31.061 29.762 -0.111 0.000 1.400 202 H HN 0.687 nan 8.280 nan 0.000 0.504 203 A N 2.788 125.579 122.820 -0.050 0.000 2.610 203 A HA 0.147 4.467 4.320 0.000 0.000 0.290 203 A C 0.594 178.323 177.584 0.241 0.000 1.001 203 A CA -0.364 51.717 52.037 0.074 0.000 1.004 203 A CB -0.331 18.673 19.000 0.008 0.000 1.220 203 A HN 0.307 nan 8.150 nan 0.000 0.507 204 F N 0.590 120.634 119.950 0.158 0.000 2.202 204 F HA -0.079 4.448 4.527 0.000 0.000 0.301 204 F C 2.312 178.221 175.800 0.180 0.000 1.082 204 F CA 1.844 59.934 58.000 0.150 0.000 1.313 204 F CB -0.645 38.404 39.000 0.082 0.000 1.024 204 F HN 0.407 nan 8.300 nan 0.000 0.495 205 G N -1.003 108.005 108.800 0.347 0.000 2.623 205 G HA2 0.008 3.968 3.960 0.000 0.000 0.214 205 G HA3 0.008 3.968 3.960 0.000 0.000 0.214 205 G C 0.388 175.435 174.900 0.245 0.000 1.138 205 G CA -0.079 45.174 45.100 0.254 0.000 0.794 205 G HN 0.167 nan 8.290 nan 0.000 0.535 206 L N 2.015 123.387 121.223 0.248 0.000 2.268 206 L HA 0.701 5.041 4.340 0.000 0.000 0.289 206 L C 0.435 177.384 176.870 0.132 0.000 1.064 206 L CA -0.909 54.045 54.840 0.190 0.000 0.824 206 L CB 0.664 42.840 42.059 0.195 0.000 1.202 206 L HN 0.023 nan 8.230 nan 0.000 0.433 207 A N 5.506 128.321 122.820 -0.009 0.000 2.396 207 A HA 0.570 4.890 4.320 0.000 0.000 0.279 207 A C -0.565 176.926 177.584 -0.155 0.000 1.165 207 A CA -0.348 51.506 52.037 -0.306 0.000 0.824 207 A CB 0.077 18.890 19.000 -0.311 0.000 1.100 207 A HN 0.523 nan 8.150 nan 0.000 0.516 208 V N 6.382 126.201 119.914 -0.158 0.000 2.349 208 V HA 0.220 4.340 4.120 0.000 0.000 0.284 208 V C -1.823 174.211 176.094 -0.101 0.000 1.014 208 V CA -1.004 61.241 62.300 -0.092 0.000 0.826 208 V CB 1.569 33.340 31.823 -0.085 0.000 1.009 208 V HN 0.720 nan 8.190 nan 0.000 0.431 209 P HA -0.123 nan 4.420 nan 0.000 0.215 209 P C 0.225 177.488 177.300 -0.063 0.000 1.157 209 P CA 1.282 64.346 63.100 -0.061 0.000 0.874 209 P CB 0.240 31.914 31.700 -0.045 0.000 0.790 210 Q N -0.229 119.529 119.800 -0.071 0.000 2.456 210 Q HA 0.419 4.759 4.340 0.000 0.000 0.252 210 Q C -0.947 174.985 176.000 -0.114 0.000 1.042 210 Q CA -0.516 55.240 55.803 -0.078 0.000 0.766 210 Q CB 1.309 30.011 28.738 -0.061 0.000 1.196 210 Q HN 0.058 nan 8.270 nan 0.000 0.504 211 L N 1.940 123.078 121.223 -0.141 0.000 2.362 211 L HA 0.625 4.965 4.340 0.000 0.000 0.275 211 L C -0.650 176.103 176.870 -0.195 0.000 0.998 211 L CA -0.241 54.466 54.840 -0.221 0.000 0.820 211 L CB 2.041 43.940 42.059 -0.266 0.000 1.270 211 L HN 0.466 nan 8.230 nan 0.000 0.415 212 S N 3.474 119.048 115.700 -0.209 0.000 2.513 212 S HA 0.764 5.234 4.470 0.000 0.000 0.299 212 S C -0.797 173.716 174.600 -0.146 0.000 1.087 212 S CA -0.741 57.373 58.200 -0.144 0.000 1.012 212 S CB 1.422 64.567 63.200 -0.091 0.000 1.044 212 S HN 0.889 nan 8.310 nan 0.000 0.485 213 C N 3.019 122.276 119.300 -0.071 0.000 2.505 213 C HA 0.721 5.181 4.460 0.000 0.000 0.342 213 C C -0.914 174.091 174.990 0.025 0.000 1.121 213 C CA -0.417 58.607 59.018 0.010 0.000 1.306 213 C CB 0.345 28.104 27.740 0.032 0.000 1.897 213 C HN 1.114 nan 8.230 nan 0.000 0.446 214 K N 4.975 125.400 120.400 0.042 0.000 2.413 214 K HA 0.759 5.079 4.320 0.000 0.000 0.257 214 K C -1.419 175.198 176.600 0.028 0.000 0.946 214 K CA -0.434 55.868 56.287 0.025 0.000 0.823 214 K CB 1.503 34.012 32.500 0.014 0.000 1.109 214 K HN 0.553 nan 8.250 nan 0.000 0.427 215 V N 4.236 124.162 119.914 0.021 0.000 2.350 215 V HA 0.195 4.315 4.120 0.000 0.000 0.285 215 V C 0.379 176.477 176.094 0.007 0.000 1.014 215 V CA -0.521 61.786 62.300 0.012 0.000 0.831 215 V CB 1.337 33.167 31.823 0.011 0.000 1.000 215 V HN 0.965 nan 8.190 nan 0.000 0.433 216 T N 2.857 117.413 114.554 0.003 0.000 3.015 216 T HA 0.194 4.544 4.350 0.000 0.000 0.250 216 T C 1.324 176.023 174.700 -0.002 0.000 1.057 216 T CA 0.789 62.890 62.100 0.001 0.000 1.066 216 T CB 0.538 69.406 68.868 0.000 0.000 0.959 216 T HN 0.778 nan 8.240 nan 0.000 0.488 217 G N 2.274 111.071 108.800 -0.005 0.000 2.624 217 G HA2 0.141 4.101 3.960 0.000 0.000 0.217 217 G HA3 0.141 4.101 3.960 0.000 0.000 0.217 217 G C 0.551 175.448 174.900 -0.006 0.000 1.506 217 G CA -0.174 44.922 45.100 -0.008 0.000 1.072 217 G HN 0.426 nan 8.290 nan 0.000 0.568 218 N N -0.061 118.634 118.700 -0.008 0.000 2.234 218 N HA 0.192 4.932 4.740 0.000 0.000 0.227 218 N C 0.796 176.297 175.510 -0.015 0.000 1.151 218 N CA 0.210 53.256 53.050 -0.007 0.000 0.865 218 N CB 0.040 38.525 38.487 -0.004 0.000 1.066 218 N HN 0.531 nan 8.380 nan 0.000 0.515 219 G N 0.635 109.422 108.800 -0.023 0.000 2.716 219 G HA2 0.357 4.317 3.960 0.000 0.000 0.251 219 G HA3 0.357 4.317 3.960 0.000 0.000 0.251 219 G C -0.658 174.213 174.900 -0.048 0.000 1.224 219 G CA -0.324 44.751 45.100 -0.041 0.000 0.891 219 G HN 0.355 nan 8.290 nan 0.000 0.561 220 L N 0.093 121.265 121.223 -0.085 0.000 2.362 220 L HA 0.776 5.116 4.340 0.000 0.000 0.275 220 L C -0.018 176.757 176.870 -0.158 0.000 0.998 220 L CA -0.787 53.994 54.840 -0.099 0.000 0.820 220 L CB 1.849 43.847 42.059 -0.102 0.000 1.270 220 L HN 0.711 nan 8.230 nan 0.000 0.415 221 A N 4.276 127.031 122.820 -0.109 0.000 2.291 221 A HA 0.663 4.983 4.320 0.000 0.000 0.311 221 A C -0.687 176.817 177.584 -0.132 0.000 1.224 221 A CA -0.508 51.459 52.037 -0.117 0.000 0.821 221 A CB 0.310 19.313 19.000 0.006 0.000 1.172 221 A HN 0.761 nan 8.150 nan 0.000 0.494 222 E N 1.529 121.546 120.200 -0.305 0.000 2.115 222 E HA 0.457 4.807 4.350 0.000 0.000 0.282 222 E C -0.277 176.158 176.600 -0.276 0.000 0.987 222 E CA -0.510 55.535 56.400 -0.591 0.000 0.797 222 E CB 1.735 30.703 29.700 -1.220 0.000 1.086 222 E HN 0.624 nan 8.360 nan 0.000 0.397 223 V N 0.216 120.196 119.914 0.110 0.000 3.102 223 V HA 0.522 4.642 4.120 0.000 0.000 0.312 223 V C -0.966 175.471 176.094 0.571 0.000 1.135 223 V CA -0.876 61.652 62.300 0.381 0.000 1.022 223 V CB 2.160 34.198 31.823 0.359 0.000 1.056 223 V HN 0.850 nan 8.190 nan 0.000 0.436 224 H N 1.401 120.674 119.070 0.338 0.000 3.092 224 H HA 0.780 5.336 4.556 0.000 0.000 0.308 224 H C -0.627 174.795 175.328 0.156 0.000 1.047 224 H CA -0.162 56.045 56.048 0.265 0.000 1.466 224 H CB 1.377 31.283 29.762 0.240 0.000 1.597 224 H HN 1.261 nan 8.280 nan 0.000 0.512 225 A N 3.088 126.083 122.820 0.292 0.000 2.324 225 A HA 0.353 4.674 4.320 0.000 0.000 0.330 225 A C 0.867 178.511 177.584 0.100 0.000 1.165 225 A CA -0.240 51.844 52.037 0.079 0.000 0.813 225 A CB 0.868 19.875 19.000 0.011 0.000 1.197 225 A HN 0.806 nan 8.150 nan 0.000 0.484 226 T N -2.325 112.221 114.554 -0.013 0.000 3.145 226 T HA 0.276 4.626 4.350 0.000 0.000 0.281 226 T C 0.098 174.803 174.700 0.009 0.000 1.003 226 T CA 0.607 62.713 62.100 0.010 0.000 0.901 226 T CB 0.223 69.051 68.868 -0.066 0.000 1.112 226 T HN 0.599 nan 8.240 nan 0.000 0.535 227 D N 0.440 120.837 120.400 -0.005 0.000 2.410 227 D HA 0.148 4.788 4.640 0.000 0.000 0.218 227 D C -0.810 175.477 176.300 -0.021 0.000 1.359 227 D CA 0.042 54.036 54.000 -0.010 0.000 1.348 227 D CB 0.426 41.215 40.800 -0.019 0.000 1.797 227 D HN 0.162 nan 8.370 nan 0.000 0.409 228 N N 0.456 119.131 118.700 -0.042 0.000 2.397 228 N HA 0.394 5.134 4.740 0.000 0.000 0.291 228 N C -1.831 173.624 175.510 -0.091 0.000 1.065 228 N CA -0.430 52.584 53.050 -0.061 0.000 0.884 228 N CB 2.165 40.620 38.487 -0.053 0.000 1.551 228 N HN 0.155 nan 8.380 nan 0.000 0.487 229 L N 1.992 123.139 121.223 -0.127 0.000 2.333 229 L HA 0.574 4.914 4.340 0.000 0.000 0.280 229 L C -0.497 176.282 176.870 -0.151 0.000 1.004 229 L CA -0.398 54.341 54.840 -0.169 0.000 0.820 229 L CB 1.106 42.998 42.059 -0.280 0.000 1.247 229 L HN 0.394 nan 8.230 nan 0.000 0.416 230 K N 4.352 124.678 120.400 -0.123 0.000 2.334 230 K HA 0.766 5.087 4.320 0.000 0.000 0.265 230 K C -1.075 175.474 176.600 -0.085 0.000 1.039 230 K CA -0.360 55.871 56.287 -0.093 0.000 0.920 230 K CB 0.929 33.385 32.500 -0.074 0.000 1.160 230 K HN 0.802 nan 8.250 nan 0.000 0.451 231 A N 2.678 125.451 122.820 -0.078 0.000 2.303 231 A HA 0.596 4.916 4.320 0.000 0.000 0.320 231 A C -0.682 176.890 177.584 -0.020 0.000 1.192 231 A CA -0.576 51.433 52.037 -0.047 0.000 0.821 231 A CB 0.815 19.783 19.000 -0.054 0.000 1.188 231 A HN 0.846 nan 8.150 nan 0.000 0.492 232 N N 1.391 120.088 118.700 -0.005 0.000 2.399 232 N HA 0.594 5.334 4.740 0.000 0.000 0.284 232 N C -1.225 174.291 175.510 0.011 0.000 1.025 232 N CA -0.481 52.570 53.050 0.001 0.000 0.885 232 N CB 1.859 40.344 38.487 -0.003 0.000 1.339 232 N HN 0.700 nan 8.380 nan 0.000 0.487 233 V N 0.510 120.432 119.914 0.013 0.000 2.540 233 V HA 0.907 5.027 4.120 0.000 0.000 0.302 233 V C 0.257 176.357 176.094 0.010 0.000 1.035 233 V CA -0.924 61.385 62.300 0.015 0.000 0.873 233 V CB 1.145 32.981 31.823 0.021 0.000 0.992 233 V HN 1.056 nan 8.190 nan 0.000 0.428 234 V N 3.061 122.980 119.914 0.008 0.000 2.357 234 V HA 0.978 5.098 4.120 0.000 0.000 0.281 234 V C 0.488 176.585 176.094 0.005 0.000 1.015 234 V CA 0.324 62.627 62.300 0.006 0.000 0.827 234 V CB 0.880 32.706 31.823 0.004 0.000 1.018 234 V HN 1.436 nan 8.190 nan 0.000 0.432 235 G N 2.943 111.747 108.800 0.006 0.000 2.384 235 G HA2 0.383 4.343 3.960 0.000 0.000 0.200 235 G HA3 0.383 4.343 3.960 0.000 0.000 0.200 235 G C 0.541 175.445 174.900 0.007 0.000 1.205 235 G CA 0.334 45.437 45.100 0.005 0.000 1.116 235 G HN 1.881 nan 8.290 nan 0.000 0.547 236 K N 0.151 120.554 120.400 0.006 0.000 2.404 236 K HA 0.674 4.994 4.320 0.000 0.000 0.194 236 K C 1.630 178.234 176.600 0.007 0.000 1.023 236 K CA 1.624 57.915 56.287 0.007 0.000 1.094 236 K CB -0.046 32.457 32.500 0.005 0.000 0.841 236 K HN 2.136 nan 8.250 nan 0.000 0.523 237 G N 0.847 109.650 108.800 0.005 0.000 2.732 237 G HA2 0.347 4.307 3.960 0.000 0.000 0.244 237 G HA3 0.347 4.307 3.960 0.000 0.000 0.244 237 G C -0.359 174.548 174.900 0.011 0.000 1.226 237 G CA -0.186 44.916 45.100 0.004 0.000 0.860 237 G HN 0.626 nan 8.290 nan 0.000 0.583 238 N N -1.426 117.280 118.700 0.009 0.000 2.242 238 N HA 0.545 5.286 4.740 0.000 0.000 0.292 238 N C -1.084 174.444 175.510 0.030 0.000 1.125 238 N CA -0.629 52.435 53.050 0.023 0.000 0.783 238 N CB 2.571 41.070 38.487 0.020 0.000 1.558 238 N HN 0.356 nan 8.380 nan 0.000 0.472 239 I N 1.376 121.986 120.570 0.067 0.000 2.436 239 I HA 0.449 4.619 4.170 0.000 0.000 0.289 239 I C -0.594 175.620 176.117 0.162 0.000 1.010 239 I CA -0.786 60.577 61.300 0.104 0.000 1.098 239 I CB 1.256 39.334 38.000 0.130 0.000 1.266 239 I HN 0.252 nan 8.210 nan 0.000 0.434 240 R N 5.933 126.528 120.500 0.158 0.000 2.494 240 R HA 0.499 4.839 4.340 0.000 0.000 0.305 240 R C -1.372 175.169 176.300 0.403 0.000 0.959 240 R CA -0.784 55.450 56.100 0.223 0.000 0.864 240 R CB 1.937 32.371 30.300 0.223 0.000 1.159 240 R HN 0.592 nan 8.270 nan 0.000 0.446 241 Y N -1.208 119.263 120.300 0.285 0.000 2.477 241 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 241 Y C -0.555 175.456 175.900 0.185 0.000 0.981 241 Y CA -1.182 57.096 58.100 0.296 0.000 1.033 241 Y CB 1.673 40.239 38.460 0.177 0.000 1.245 241 Y HN 0.219 nan 8.280 nan 0.000 0.455 242 K N 2.495 123.035 120.400 0.232 0.000 2.143 242 K HA 0.568 4.888 4.320 0.000 0.000 0.272 242 K C 0.298 177.001 176.600 0.171 0.000 1.001 242 K CA -0.370 55.873 56.287 -0.072 0.000 0.915 242 K CB 1.610 33.843 32.500 -0.445 0.000 1.047 242 K HN 1.039 nan 8.250 nan 0.000 0.458 243 G N 2.293 111.160 108.800 0.113 0.000 2.574 243 G HA2 0.342 4.302 3.960 0.000 0.000 0.248 243 G HA3 0.342 4.302 3.960 0.000 0.000 0.248 243 G C -2.429 172.596 174.900 0.210 0.000 1.422 243 G CA -0.766 44.467 45.100 0.222 0.000 1.051 243 G HN 0.397 nan 8.290 nan 0.000 0.560 244 P HA 0.347 nan 4.420 nan 0.000 0.287 244 P C -0.814 176.559 177.300 0.121 0.000 1.281 244 P CA 0.108 63.282 63.100 0.123 0.000 0.781 244 P CB 1.650 33.399 31.700 0.081 0.000 0.903 245 T N 1.201 115.828 114.554 0.122 0.000 2.932 245 T HA 0.612 4.962 4.350 0.000 0.000 0.318 245 T C -1.227 173.494 174.700 0.035 0.000 1.265 245 T CA -0.534 61.606 62.100 0.067 0.000 1.036 245 T CB 0.985 69.882 68.868 0.048 0.000 1.209 245 T HN 0.375 nan 8.240 nan 0.000 0.484 246 A N 2.771 125.589 122.820 -0.003 0.000 2.354 246 A HA 0.695 5.015 4.320 0.000 0.000 0.269 246 A C -0.379 177.162 177.584 -0.071 0.000 1.109 246 A CA -0.348 51.677 52.037 -0.020 0.000 0.800 246 A CB 0.352 19.342 19.000 -0.018 0.000 1.045 246 A HN 0.807 nan 8.150 nan 0.000 0.489 247 V N 2.926 122.794 119.914 -0.077 0.000 2.540 247 V HA 0.371 4.491 4.120 0.000 0.000 0.302 247 V C -0.696 175.350 176.094 -0.080 0.000 1.035 247 V CA -0.540 61.678 62.300 -0.137 0.000 0.873 247 V CB 1.592 33.292 31.823 -0.205 0.000 0.992 247 V HN 0.967 nan 8.190 nan 0.000 0.428 248 Q N 3.907 123.657 119.800 -0.083 0.000 2.372 248 Q HA 0.581 4.921 4.340 0.000 0.000 0.259 248 Q C -0.453 175.515 176.000 -0.054 0.000 0.993 248 Q CA -0.292 55.479 55.803 -0.053 0.000 0.854 248 Q CB 1.608 30.319 28.738 -0.045 0.000 1.231 248 Q HN 0.843 nan 8.270 nan 0.000 0.462 249 Q N -0.417 119.363 119.800 -0.033 0.000 2.394 249 Q HA 0.848 5.188 4.340 0.000 0.000 0.273 249 Q C -0.975 175.022 176.000 -0.006 0.000 1.089 249 Q CA -1.081 54.709 55.803 -0.021 0.000 0.812 249 Q CB 2.331 31.066 28.738 -0.005 0.000 1.353 249 Q HN 0.189 nan 8.270 nan 0.000 0.438 250 R N 2.711 123.210 120.500 -0.002 0.000 2.515 250 R HA 0.603 4.943 4.340 0.000 0.000 0.291 250 R C -1.912 174.394 176.300 0.008 0.000 1.046 250 R CA -0.307 55.795 56.100 0.003 0.000 0.914 250 R CB 1.010 31.308 30.300 -0.002 0.000 1.191 250 R HN 0.846 nan 8.270 nan 0.000 0.435 251 I N 5.281 125.859 120.570 0.012 0.000 2.382 251 I HA 0.498 4.668 4.170 0.000 0.000 0.286 251 I C -0.004 176.120 176.117 0.011 0.000 1.002 251 I CA -0.751 60.559 61.300 0.015 0.000 1.135 251 I CB 1.981 39.993 38.000 0.021 0.000 1.288 251 I HN 0.564 nan 8.210 nan 0.000 0.448 252 I N 6.489 127.064 120.570 0.009 0.000 2.347 252 I HA 0.622 4.792 4.170 0.000 0.000 0.283 252 I C 0.695 176.816 176.117 0.008 0.000 1.058 252 I CA -0.027 61.277 61.300 0.007 0.000 1.202 252 I CB 0.777 38.780 38.000 0.005 0.000 1.386 252 I HN 0.893 nan 8.210 nan 0.000 0.475 253 G N 3.883 112.688 108.800 0.009 0.000 2.306 253 G HA2 -0.040 3.920 3.960 0.000 0.000 0.262 253 G HA3 -0.040 3.920 3.960 0.000 0.000 0.262 253 G C 0.220 175.127 174.900 0.011 0.000 1.263 253 G CA -0.109 44.996 45.100 0.009 0.000 1.088 253 G HN 0.503 nan 8.290 nan 0.000 0.489 254 K N -0.160 120.246 120.400 0.010 0.000 2.404 254 K HA 0.674 4.994 4.320 0.000 0.000 0.194 254 K C 1.612 178.220 176.600 0.014 0.000 1.023 254 K CA 1.662 57.956 56.287 0.012 0.000 1.094 254 K CB 0.026 32.532 32.500 0.010 0.000 0.841 254 K HN 2.073 nan 8.250 nan 0.000 0.523 255 G N 0.557 109.366 108.800 0.015 0.000 2.683 255 G HA2 0.395 4.355 3.960 0.000 0.000 0.260 255 G HA3 0.395 4.355 3.960 0.000 0.000 0.260 255 G C 0.303 175.219 174.900 0.026 0.000 1.238 255 G CA 0.663 45.774 45.100 0.019 0.000 0.934 255 G HN 0.764 nan 8.290 nan 0.000 0.534 256 T N -3.808 110.766 114.554 0.034 0.000 2.903 256 T HA 0.586 4.936 4.350 0.000 0.000 0.299 256 T C -1.163 173.578 174.700 0.068 0.000 1.093 256 T CA -0.766 61.362 62.100 0.046 0.000 1.002 256 T CB 2.059 70.952 68.868 0.042 0.000 1.127 256 T HN 0.624 nan 8.240 nan 0.000 0.488 257 V N 1.833 121.802 119.914 0.092 0.000 2.447 257 V HA 0.573 4.693 4.120 0.000 0.000 0.292 257 V C -0.645 175.565 176.094 0.192 0.000 1.021 257 V CA -0.537 61.856 62.300 0.155 0.000 0.850 257 V CB 1.197 33.105 31.823 0.142 0.000 1.005 257 V HN 1.010 nan 8.190 nan 0.000 0.426 258 E N 2.473 122.773 120.200 0.166 0.000 2.314 258 E HA 0.408 4.758 4.350 0.000 0.000 0.272 258 E C -0.946 175.480 176.600 -0.290 0.000 0.884 258 E CA -0.778 55.632 56.400 0.018 0.000 0.753 258 E CB 2.989 32.691 29.700 0.004 0.000 1.213 258 E HN 0.752 nan 8.360 nan 0.000 0.432 259 E N 2.002 121.876 120.200 -0.543 0.000 2.338 259 E HA 0.242 4.592 4.350 0.000 0.000 0.272 259 E C -0.810 175.555 176.600 -0.391 0.000 1.029 259 E CA -0.349 55.523 56.400 -0.879 0.000 0.872 259 E CB 0.905 30.229 29.700 -0.626 0.000 1.015 259 E HN 0.144 nan 8.360 nan 0.000 0.417 260 V N 0.000 119.710 119.914 -0.340 0.000 2.409 260 V HA 0.000 4.120 4.120 0.000 0.000 0.244 260 V CA 0.000 62.167 62.300 -0.221 0.000 1.235 260 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 260 V HN 0.000 nan 8.190 nan 0.000 0.556