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 1zpt_1_C DATA FIRST_RESID 22 DATA SEQUENCE QINVSFEFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG ANSGERDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDL DATA SEQUENCE XXXXXXXXMY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGANRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KFADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRP 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.036 176.000 0.059 0.000 1.003 22 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 22 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 23 I N 2.874 123.488 120.570 0.073 0.000 2.377 23 I HA 0.497 4.665 4.170 -0.003 0.000 0.293 23 I C -0.873 175.305 176.117 0.102 0.000 0.987 23 I CA -1.192 60.181 61.300 0.121 0.000 1.185 23 I CB 1.857 39.961 38.000 0.173 0.000 1.341 23 I HN 0.297 nan 8.210 nan 0.000 0.455 24 N N 5.872 124.635 118.700 0.105 0.000 2.405 24 N HA 0.579 5.318 4.740 -0.003 0.000 0.299 24 N C -0.781 174.765 175.510 0.060 0.000 1.075 24 N CA -0.396 52.692 53.050 0.063 0.000 0.884 24 N CB 2.681 41.199 38.487 0.052 0.000 1.194 24 N HN 0.380 nan 8.380 nan 0.000 0.491 25 V N -1.583 118.304 119.914 -0.044 0.000 3.040 25 V HA 0.898 5.016 4.120 -0.003 0.000 0.312 25 V C -0.199 175.600 176.094 -0.491 0.000 1.115 25 V CA -0.865 61.337 62.300 -0.164 0.000 0.998 25 V CB 1.679 33.410 31.823 -0.154 0.000 1.042 25 V HN 0.765 nan 8.190 nan 0.000 0.433 26 S N 1.550 116.837 115.700 -0.688 0.000 2.569 26 S HA 0.887 5.355 4.470 -0.003 0.000 0.280 26 S C -1.237 172.771 174.600 -0.986 0.000 1.111 26 S CA -0.645 56.993 58.200 -0.938 0.000 0.887 26 S CB 1.732 64.143 63.200 -1.316 0.000 1.095 26 S HN 0.757 nan 8.310 nan 0.000 0.476 27 F N 0.446 120.194 119.950 -0.336 0.000 2.540 27 F HA 0.597 5.122 4.527 -0.002 0.000 0.317 27 F C 0.268 175.699 175.800 -0.616 0.000 1.104 27 F CA -0.650 57.054 58.000 -0.492 0.000 0.913 27 F CB 1.984 40.722 39.000 -0.438 0.000 1.170 27 F HN 0.748 nan 8.300 nan 0.000 0.450 28 E N 2.937 122.800 120.200 -0.563 0.000 2.171 28 E HA 0.590 4.939 4.350 -0.003 0.000 0.271 28 E C -1.705 174.585 176.600 -0.518 0.000 0.916 28 E CA -0.420 55.805 56.400 -0.291 0.000 0.774 28 E CB 1.202 30.932 29.700 0.051 0.000 1.128 28 E HN 0.470 nan 8.360 nan 0.000 0.403 29 F N 2.866 122.853 119.950 0.063 0.000 2.631 29 F HA 0.556 5.081 4.527 -0.003 0.000 0.328 29 F C -0.424 175.376 175.800 0.001 0.000 1.067 29 F CA -1.069 56.900 58.000 -0.052 0.000 0.969 29 F CB 1.141 40.027 39.000 -0.189 0.000 1.332 29 F HN 0.392 nan 8.300 nan 0.000 0.490 30 F N -0.969 119.058 119.950 0.127 0.000 2.577 30 F HA 0.815 5.340 4.527 -0.003 0.000 0.318 30 F C -3.258 172.543 175.800 0.002 0.000 1.065 30 F CA -3.730 54.287 58.000 0.028 0.000 0.929 30 F CB 0.733 39.737 39.000 0.006 0.000 1.237 30 F HN 0.042 nan 8.300 nan 0.000 0.468 31 P HA 0.210 nan 4.420 nan 0.000 0.266 31 P C -2.578 174.830 177.300 0.181 0.000 1.215 31 P CA -0.492 62.683 63.100 0.124 0.000 0.763 31 P CB 0.250 32.031 31.700 0.134 0.000 0.806 32 P HA 0.153 nan 4.420 nan 0.000 0.268 32 P C 0.524 177.893 177.300 0.115 0.000 1.205 32 P CA 0.129 63.260 63.100 0.052 0.000 0.771 32 P CB 0.710 32.376 31.700 -0.057 0.000 0.858 33 R N 0.340 120.924 120.500 0.141 0.000 2.365 33 R HA 0.161 4.500 4.340 -0.003 0.000 0.223 33 R C 0.515 176.859 176.300 0.074 0.000 0.899 33 R CA 0.343 56.502 56.100 0.099 0.000 1.059 33 R CB 0.269 30.623 30.300 0.090 0.000 1.086 33 R HN 0.559 nan 8.270 nan 0.000 0.522 34 T N -4.954 109.644 114.554 0.073 0.000 2.883 34 T HA 0.467 4.816 4.350 -0.003 0.000 0.296 34 T C 1.124 175.854 174.700 0.050 0.000 1.117 34 T CA -0.203 61.930 62.100 0.055 0.000 1.006 34 T CB 1.823 70.722 68.868 0.051 0.000 1.191 34 T HN -0.016 nan 8.240 nan 0.000 0.508 35 S N 0.837 116.563 115.700 0.043 0.000 2.370 35 S HA -0.145 4.324 4.470 -0.003 0.000 0.226 35 S C 1.831 176.454 174.600 0.038 0.000 1.033 35 S CA 1.772 59.997 58.200 0.043 0.000 1.011 35 S CB -0.818 62.402 63.200 0.034 0.000 0.852 35 S HN 0.889 nan 8.310 nan 0.000 0.457 36 E N 0.209 120.428 120.200 0.031 0.000 2.051 36 E HA -0.201 4.148 4.350 -0.003 0.000 0.192 36 E C 1.955 178.564 176.600 0.014 0.000 0.991 36 E CA 1.561 57.974 56.400 0.023 0.000 0.799 36 E CB -0.574 29.139 29.700 0.021 0.000 0.748 36 E HN 0.614 nan 8.360 nan 0.000 0.449 37 M N 1.649 121.260 119.600 0.017 0.000 2.229 37 M HA -0.093 4.385 4.480 -0.003 0.000 0.264 37 M C 2.029 178.287 176.300 -0.070 0.000 1.063 37 M CA 1.674 56.965 55.300 -0.016 0.000 1.114 37 M CB -0.170 32.450 32.600 0.033 0.000 1.387 37 M HN 0.063 nan 8.290 nan 0.000 0.420 38 E N -0.399 119.793 120.200 -0.013 0.000 2.077 38 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 38 E C 2.035 178.676 176.600 0.069 0.000 0.989 38 E CA 1.654 58.066 56.400 0.019 0.000 0.800 38 E CB -0.255 29.519 29.700 0.123 0.000 0.746 38 E HN 0.601 nan 8.360 nan 0.000 0.452 39 Q N -0.214 119.628 119.800 0.069 0.000 2.084 39 Q HA -0.100 4.239 4.340 -0.003 0.000 0.202 39 Q C 2.062 178.070 176.000 0.013 0.000 0.978 39 Q CA 2.419 58.270 55.803 0.080 0.000 0.844 39 Q CB -0.744 28.020 28.738 0.044 0.000 0.898 39 Q HN 0.326 nan 8.270 nan 0.000 0.426 40 T N 1.191 115.718 114.554 -0.045 0.000 2.684 40 T HA -0.169 4.180 4.350 -0.003 0.000 0.267 40 T C 1.630 176.228 174.700 -0.169 0.000 1.036 40 T CA 1.338 63.387 62.100 -0.085 0.000 1.148 40 T CB -0.489 68.331 68.868 -0.080 0.000 0.863 40 T HN 0.295 nan 8.240 nan 0.000 0.436 41 L N -0.050 120.995 121.223 -0.297 0.000 1.989 41 L HA -0.038 4.301 4.340 -0.003 0.000 0.211 41 L C 2.074 178.575 176.870 -0.616 0.000 1.071 41 L CA 1.739 56.252 54.840 -0.545 0.000 0.749 41 L CB -0.909 40.671 42.059 -0.799 0.000 0.890 41 L HN 0.407 nan 8.230 nan 0.000 0.431 42 W N -0.159 121.024 121.300 -0.195 0.000 2.374 42 W HA -0.154 4.505 4.660 -0.003 0.000 0.288 42 W C 2.392 178.815 176.519 -0.160 0.000 1.218 42 W CA 0.754 57.988 57.345 -0.185 0.000 1.245 42 W CB -0.566 28.812 29.460 -0.136 0.000 1.126 42 W HN 0.254 nan 8.180 nan 0.000 0.545 43 N N -0.045 118.663 118.700 0.013 0.000 2.142 43 N HA -0.139 4.600 4.740 -0.003 0.000 0.186 43 N C 1.699 177.158 175.510 -0.086 0.000 1.023 43 N CA 1.809 54.842 53.050 -0.027 0.000 0.852 43 N CB -0.957 37.504 38.487 -0.043 0.000 0.998 43 N HN -0.020 nan 8.380 nan 0.000 0.424 44 S N 0.934 116.551 115.700 -0.139 0.000 2.383 44 S HA 0.027 4.495 4.470 -0.003 0.000 0.227 44 S C 1.925 176.422 174.600 -0.172 0.000 1.026 44 S CA 0.399 58.514 58.200 -0.143 0.000 0.981 44 S CB -0.028 63.110 63.200 -0.103 0.000 0.818 44 S HN 0.203 nan 8.310 nan 0.000 0.472 45 I N 2.444 122.843 120.570 -0.286 0.000 2.179 45 I HA -0.169 4.000 4.170 -0.003 0.000 0.242 45 I C 1.950 178.020 176.117 -0.078 0.000 1.088 45 I CA 1.485 62.617 61.300 -0.280 0.000 1.357 45 I CB -1.374 36.443 38.000 -0.305 0.000 1.051 45 I HN 0.213 nan 8.210 nan 0.000 0.409 46 D N 0.247 120.630 120.400 -0.029 0.000 2.117 46 D HA -0.205 4.433 4.640 -0.003 0.000 0.197 46 D C 2.276 178.560 176.300 -0.027 0.000 0.987 46 D CA 1.125 55.122 54.000 -0.004 0.000 0.829 46 D CB -0.200 40.601 40.800 0.001 0.000 0.961 46 D HN 0.119 nan 8.370 nan 0.000 0.460 47 R N 0.547 121.003 120.500 -0.073 0.000 2.070 47 R HA -0.000 4.338 4.340 -0.003 0.000 0.233 47 R C 2.333 178.625 176.300 -0.014 0.000 1.137 47 R CA 0.984 57.018 56.100 -0.110 0.000 0.945 47 R CB -0.633 29.541 30.300 -0.210 0.000 0.845 47 R HN 0.180 nan 8.270 nan 0.000 0.430 48 L N 0.368 121.547 121.223 -0.073 0.000 2.240 48 L HA -0.040 4.298 4.340 -0.003 0.000 0.211 48 L C 2.280 179.170 176.870 0.032 0.000 1.106 48 L CA 1.177 55.924 54.840 -0.155 0.000 0.793 48 L CB -0.476 41.216 42.059 -0.611 0.000 0.927 48 L HN 0.330 nan 8.230 nan 0.000 0.446 49 S N -0.514 115.226 115.700 0.066 0.000 2.419 49 S HA -0.180 4.289 4.470 -0.003 0.000 0.233 49 S C 2.133 176.809 174.600 0.127 0.000 1.016 49 S CA 1.113 59.388 58.200 0.125 0.000 0.974 49 S CB -0.609 62.646 63.200 0.092 0.000 0.786 49 S HN 0.541 nan 8.310 nan 0.000 0.492 50 S N 1.949 117.718 115.700 0.116 0.000 2.469 50 S HA 0.109 4.577 4.470 -0.003 0.000 0.238 50 S C 1.550 176.227 174.600 0.127 0.000 0.998 50 S CA 0.669 58.940 58.200 0.118 0.000 0.957 50 S CB -0.836 62.442 63.200 0.130 0.000 0.764 50 S HN 0.592 nan 8.310 nan 0.000 0.514 51 L N 0.326 121.639 121.223 0.151 0.000 2.591 51 L HA 0.266 4.604 4.340 -0.003 0.000 0.228 51 L C 0.252 177.201 176.870 0.132 0.000 1.133 51 L CA -0.120 54.794 54.840 0.123 0.000 0.880 51 L CB -0.624 41.516 42.059 0.135 0.000 1.033 51 L HN 0.218 nan 8.230 nan 0.000 0.450 52 K N 0.230 120.715 120.400 0.142 0.000 3.689 52 K HA -0.151 4.167 4.320 -0.003 0.000 0.276 52 K C -2.172 174.498 176.600 0.118 0.000 0.932 52 K CA -0.243 56.117 56.287 0.123 0.000 0.758 52 K CB -1.346 31.205 32.500 0.086 0.000 1.500 52 K HN 0.263 nan 8.250 nan 0.000 0.448 53 P HA -0.038 nan 4.420 nan 0.000 0.272 53 P C 0.810 178.140 177.300 0.049 0.000 1.223 53 P CA 0.316 63.436 63.100 0.035 0.000 0.784 53 P CB 0.863 32.580 31.700 0.029 0.000 0.923 54 K N 2.108 122.511 120.400 0.005 0.000 2.147 54 K HA -0.021 4.297 4.320 -0.003 0.000 0.205 54 K C 0.930 177.718 176.600 0.313 0.000 1.049 54 K CA 1.755 58.130 56.287 0.148 0.000 0.936 54 K CB -0.862 31.753 32.500 0.192 0.000 0.722 54 K HN 0.768 nan 8.250 nan 0.000 0.446 55 F N -3.974 116.056 119.950 0.134 0.000 2.799 55 F HA 0.491 5.017 4.527 -0.002 0.000 0.316 55 F C -1.018 174.895 175.800 0.188 0.000 1.155 55 F CA -1.549 56.558 58.000 0.179 0.000 0.916 55 F CB 0.856 40.002 39.000 0.244 0.000 1.294 55 F HN 0.123 nan 8.300 nan 0.000 0.447 56 V N -0.158 120.008 119.914 0.421 0.000 3.040 56 V HA 0.981 5.099 4.120 -0.003 0.000 0.312 56 V C -0.674 175.722 176.094 0.503 0.000 1.115 56 V CA -0.293 62.237 62.300 0.383 0.000 0.998 56 V CB 1.110 33.243 31.823 0.516 0.000 1.042 56 V HN 1.619 nan 8.190 nan 0.000 0.433 57 S N 1.020 117.002 115.700 0.471 0.000 2.599 57 S HA 0.917 5.386 4.470 -0.003 0.000 0.287 57 S C -1.082 173.720 174.600 0.337 0.000 1.105 57 S CA -0.743 57.733 58.200 0.460 0.000 0.899 57 S CB 1.868 65.480 63.200 0.686 0.000 1.100 57 S HN 1.364 nan 8.310 nan 0.000 0.482 58 V N 2.370 122.409 119.914 0.207 0.000 2.577 58 V HA 0.563 4.681 4.120 -0.003 0.000 0.303 58 V C 0.642 176.609 176.094 -0.212 0.000 1.042 58 V CA -0.455 61.880 62.300 0.058 0.000 0.872 58 V CB 1.602 33.491 31.823 0.109 0.000 0.998 58 V HN 1.199 nan 8.190 nan 0.000 0.423 59 T N 1.784 116.143 114.554 -0.326 0.000 2.766 59 T HA 0.409 4.757 4.350 -0.003 0.000 0.295 59 T C -0.635 174.109 174.700 0.072 0.000 1.024 59 T CA -0.062 61.841 62.100 -0.328 0.000 1.018 59 T CB 0.906 69.696 68.868 -0.130 0.000 1.002 59 T HN 0.640 nan 8.240 nan 0.000 0.532 60 Y N -0.198 120.126 120.300 0.040 0.000 2.376 60 Y HA 0.591 5.140 4.550 -0.002 0.000 0.340 60 Y C -0.171 175.767 175.900 0.063 0.000 0.965 60 Y CA -1.047 57.105 58.100 0.087 0.000 1.078 60 Y CB 1.459 39.996 38.460 0.129 0.000 1.193 60 Y HN 1.020 nan 8.280 nan 0.000 0.452 61 G N 4.123 112.503 108.800 -0.700 0.000 2.744 61 G HA2 0.502 4.461 3.960 -0.003 0.000 0.309 61 G HA3 0.502 4.461 3.960 -0.003 0.000 0.309 61 G C 0.411 174.805 174.900 -0.842 0.000 1.328 61 G CA -0.183 44.557 45.100 -0.600 0.000 1.034 61 G HN 1.098 nan 8.290 nan 0.000 0.518 62 A N 3.306 125.614 122.820 -0.853 0.000 1.915 62 A HA -0.181 4.138 4.320 -0.003 0.000 0.220 62 A C 1.662 179.140 177.584 -0.176 0.000 1.198 62 A CA 1.900 53.701 52.037 -0.394 0.000 0.647 62 A CB -0.233 18.747 19.000 -0.033 0.000 0.825 62 A HN 0.615 nan 8.150 nan 0.000 0.456 63 N N -1.178 117.436 118.700 -0.143 0.000 2.328 63 N HA 0.218 4.956 4.740 -0.003 0.000 0.247 63 N C -0.251 175.212 175.510 -0.078 0.000 1.165 63 N CA 0.507 53.512 53.050 -0.075 0.000 0.873 63 N CB 0.722 39.183 38.487 -0.043 0.000 1.125 63 N HN 0.388 nan 8.380 nan 0.000 0.513 64 S N -1.621 114.008 115.700 -0.119 0.000 2.825 64 S HA 0.576 5.044 4.470 -0.003 0.000 0.242 64 S C 0.809 175.370 174.600 -0.065 0.000 0.980 64 S CA -0.148 58.001 58.200 -0.084 0.000 1.107 64 S CB 0.514 63.654 63.200 -0.101 0.000 1.172 64 S HN 0.293 nan 8.310 nan 0.000 0.483 65 G N 0.581 109.353 108.800 -0.046 0.000 3.134 65 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.195 65 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.195 65 G C -0.119 174.801 174.900 0.033 0.000 1.054 65 G CA 0.122 45.225 45.100 0.005 0.000 0.828 65 G HN 0.621 nan 8.290 nan 0.000 0.462 66 E N -1.124 119.062 120.200 -0.022 0.000 9.220 66 E HA -0.183 4.166 4.350 -0.003 0.000 0.468 66 E C 0.871 177.674 176.600 0.338 0.000 1.430 66 E CA 0.546 57.031 56.400 0.143 0.000 2.492 66 E CB -0.480 29.306 29.700 0.144 0.000 1.039 66 E HN 0.409 nan 8.360 nan 0.000 0.325 67 R N 0.639 121.417 120.500 0.463 0.000 2.096 67 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 67 R C 1.863 178.346 176.300 0.305 0.000 1.127 67 R CA 1.965 58.297 56.100 0.387 0.000 0.968 67 R CB -0.338 30.104 30.300 0.237 0.000 0.861 67 R HN 0.541 nan 8.270 nan 0.000 0.440 68 D N 0.389 120.927 120.400 0.230 0.000 2.117 68 D HA -0.193 4.446 4.640 -0.003 0.000 0.197 68 D C 1.707 178.139 176.300 0.219 0.000 0.987 68 D CA 1.096 55.221 54.000 0.209 0.000 0.829 68 D CB -0.317 40.569 40.800 0.144 0.000 0.961 68 D HN 0.002 nan 8.370 nan 0.000 0.460 69 R N 0.204 120.814 120.500 0.184 0.000 2.075 69 R HA 0.001 4.340 4.340 -0.003 0.000 0.232 69 R C 2.460 178.860 176.300 0.165 0.000 1.126 69 R CA 1.287 57.481 56.100 0.156 0.000 0.963 69 R CB -1.270 29.103 30.300 0.122 0.000 0.858 69 R HN 0.315 nan 8.270 nan 0.000 0.435 70 T N -0.013 114.664 114.554 0.205 0.000 2.684 70 T HA -0.185 4.163 4.350 -0.003 0.000 0.267 70 T C 1.705 176.499 174.700 0.156 0.000 1.036 70 T CA 1.920 64.138 62.100 0.196 0.000 1.148 70 T CB -0.378 68.661 68.868 0.285 0.000 0.863 70 T HN 0.458 nan 8.240 nan 0.000 0.436 71 H N 0.578 119.707 119.070 0.099 0.000 2.353 71 H HA 0.008 4.562 4.556 -0.002 0.000 0.300 71 H C 2.544 177.888 175.328 0.026 0.000 1.090 71 H CA 1.824 57.875 56.048 0.006 0.000 1.327 71 H CB -0.417 29.367 29.762 0.038 0.000 1.383 71 H HN 0.229 nan 8.280 nan 0.000 0.508 72 S N -0.477 115.290 115.700 0.113 0.000 2.359 72 S HA -0.119 4.349 4.470 -0.003 0.000 0.224 72 S C 2.102 176.739 174.600 0.062 0.000 1.035 72 S CA 1.438 59.687 58.200 0.082 0.000 1.018 72 S CB -0.326 62.958 63.200 0.140 0.000 0.876 72 S HN 0.431 nan 8.310 nan 0.000 0.448 73 I N 1.981 122.604 120.570 0.090 0.000 2.252 73 I HA -0.104 4.064 4.170 -0.003 0.000 0.245 73 I C 2.265 178.425 176.117 0.071 0.000 1.102 73 I CA 0.918 62.288 61.300 0.118 0.000 1.385 73 I CB -1.310 36.693 38.000 0.005 0.000 1.064 73 I HN 0.343 nan 8.210 nan 0.000 0.414 74 I N 1.557 122.112 120.570 -0.025 0.000 2.127 74 I HA -0.314 3.854 4.170 -0.003 0.000 0.241 74 I C 2.956 179.024 176.117 -0.081 0.000 1.075 74 I CA 2.041 63.305 61.300 -0.060 0.000 1.334 74 I CB -1.486 36.422 38.000 -0.153 0.000 1.040 74 I HN 0.236 nan 8.210 nan 0.000 0.405 75 K N 0.994 121.275 120.400 -0.197 0.000 2.057 75 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 75 K C 2.296 178.876 176.600 -0.034 0.000 1.049 75 K CA 1.552 57.746 56.287 -0.155 0.000 0.931 75 K CB -1.770 30.601 32.500 -0.216 0.000 0.714 75 K HN 0.524 nan 8.250 nan 0.000 0.440 76 G N 0.854 109.678 108.800 0.041 0.000 2.418 76 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.217 76 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.217 76 G C 1.818 176.798 174.900 0.134 0.000 1.158 76 G CA 1.057 46.187 45.100 0.050 0.000 0.771 76 G HN 0.513 nan 8.290 nan 0.000 0.545 77 I N 0.383 121.122 120.570 0.282 0.000 2.179 77 I HA -0.181 3.988 4.170 -0.003 0.000 0.242 77 I C 2.855 179.039 176.117 0.111 0.000 1.088 77 I CA 1.351 62.787 61.300 0.227 0.000 1.357 77 I CB -0.164 37.909 38.000 0.121 0.000 1.051 77 I HN 0.134 nan 8.210 nan 0.000 0.409 78 K N 0.530 120.969 120.400 0.065 0.000 2.026 78 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 78 K C 1.776 178.387 176.600 0.018 0.000 1.048 78 K CA 1.745 58.055 56.287 0.038 0.000 0.929 78 K CB -0.238 32.268 32.500 0.010 0.000 0.713 78 K HN 0.264 nan 8.250 nan 0.000 0.439 79 D N 0.157 120.554 120.400 -0.006 0.000 2.117 79 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 79 D C 1.915 178.195 176.300 -0.033 0.000 0.987 79 D CA 1.080 55.063 54.000 -0.028 0.000 0.829 79 D CB -0.099 40.668 40.800 -0.056 0.000 0.961 79 D HN 0.166 nan 8.370 nan 0.000 0.460 80 R N 0.140 120.618 120.500 -0.037 0.000 2.119 80 R HA -0.069 4.270 4.340 -0.003 0.000 0.222 80 R C 1.767 178.071 176.300 0.007 0.000 1.088 80 R CA 1.716 57.792 56.100 -0.041 0.000 0.984 80 R CB 0.121 30.377 30.300 -0.075 0.000 0.884 80 R HN 0.302 nan 8.270 nan 0.000 0.447 81 T N -5.254 109.324 114.554 0.041 0.000 2.955 81 T HA 0.242 4.591 4.350 -0.003 0.000 0.251 81 T C 1.262 175.995 174.700 0.055 0.000 1.002 81 T CA 0.537 62.670 62.100 0.055 0.000 0.970 81 T CB 0.908 69.826 68.868 0.084 0.000 1.091 81 T HN 0.331 nan 8.240 nan 0.000 0.495 82 G N 1.700 110.530 108.800 0.050 0.000 2.184 82 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.264 82 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.264 82 G C -0.000 174.943 174.900 0.071 0.000 0.975 82 G CA 0.400 45.528 45.100 0.048 0.000 0.642 82 G HN 0.664 nan 8.290 nan 0.000 0.536 83 L N 0.571 121.851 121.223 0.096 0.000 2.436 83 L HA 0.384 4.723 4.340 -0.003 0.000 0.265 83 L C 1.087 178.044 176.870 0.145 0.000 1.168 83 L CA -0.453 54.466 54.840 0.132 0.000 0.815 83 L CB 0.747 42.904 42.059 0.164 0.000 1.109 83 L HN 0.350 nan 8.230 nan 0.000 0.462 84 E N 1.694 122.005 120.200 0.185 0.000 2.299 84 E HA 0.355 4.703 4.350 -0.003 0.000 0.272 84 E C -0.959 175.791 176.600 0.250 0.000 1.043 84 E CA -0.502 56.022 56.400 0.207 0.000 0.895 84 E CB 0.920 30.776 29.700 0.259 0.000 1.011 84 E HN 0.598 nan 8.360 nan 0.000 0.432 85 A N 3.823 126.753 122.820 0.185 0.000 2.304 85 A HA 0.664 4.983 4.320 -0.003 0.000 0.314 85 A C -0.779 176.877 177.584 0.121 0.000 1.187 85 A CA -0.380 51.765 52.037 0.180 0.000 0.810 85 A CB 1.530 20.606 19.000 0.127 0.000 1.183 85 A HN 0.654 nan 8.150 nan 0.000 0.487 86 A N 4.944 127.822 122.820 0.097 0.000 2.258 86 A HA 0.803 5.122 4.320 -0.003 0.000 0.316 86 A C -2.707 174.944 177.584 0.111 0.000 1.279 86 A CA -1.747 50.268 52.037 -0.036 0.000 0.876 86 A CB 0.536 19.199 19.000 -0.561 0.000 1.170 86 A HN 0.582 nan 8.150 nan 0.000 0.520 87 P HA 0.167 nan 4.420 nan 0.000 0.278 87 P C -0.829 176.649 177.300 0.297 0.000 1.238 87 P CA -0.023 63.201 63.100 0.207 0.000 0.794 87 P CB 0.571 32.366 31.700 0.157 0.000 0.955 88 H N 1.532 120.684 119.070 0.136 0.000 2.668 88 H HA 0.328 4.882 4.556 -0.002 0.000 0.303 88 H C -0.339 175.043 175.328 0.090 0.000 1.074 88 H CA -0.676 55.444 56.048 0.120 0.000 1.406 88 H CB 1.098 30.965 29.762 0.176 0.000 1.442 88 H HN 0.264 nan 8.280 nan 0.000 0.482 89 L N 4.000 125.283 121.223 0.100 0.000 2.333 89 L HA 0.263 4.602 4.340 -0.003 0.000 0.280 89 L C 0.147 176.959 176.870 -0.096 0.000 1.004 89 L CA -0.332 54.481 54.840 -0.044 0.000 0.820 89 L CB 1.675 43.707 42.059 -0.045 0.000 1.247 89 L HN 0.692 nan 8.230 nan 0.000 0.416 90 T N 0.056 114.479 114.554 -0.218 0.000 2.938 90 T HA 0.446 4.795 4.350 -0.003 0.000 0.285 90 T C 0.562 175.171 174.700 -0.150 0.000 1.028 90 T CA -0.178 61.846 62.100 -0.125 0.000 1.005 90 T CB 1.289 70.137 68.868 -0.033 0.000 1.157 90 T HN 0.793 nan 8.240 nan 0.000 0.550 91 C N 0.598 119.846 119.300 -0.087 0.000 2.863 91 C HA 0.546 5.004 4.460 -0.003 0.000 0.284 91 C C 0.338 175.288 174.990 -0.066 0.000 1.426 91 C CA -1.110 57.855 59.018 -0.088 0.000 1.782 91 C CB -1.781 25.910 27.740 -0.081 0.000 2.554 91 C HN 0.692 nan 8.230 nan 0.000 0.566 92 I N 3.024 123.574 120.570 -0.034 0.000 2.496 92 I HA 0.202 4.371 4.170 -0.003 0.000 0.285 92 I C 0.530 176.651 176.117 0.006 0.000 1.080 92 I CA 0.784 62.081 61.300 -0.006 0.000 1.404 92 I CB -0.229 37.796 38.000 0.042 0.000 1.403 92 I HN 0.372 nan 8.210 nan 0.000 0.539 93 D N 3.258 123.654 120.400 -0.006 0.000 3.012 93 D HA -0.191 4.448 4.640 -0.003 0.000 0.222 93 D C 0.130 176.426 176.300 -0.007 0.000 1.167 93 D CA 1.111 55.112 54.000 0.002 0.000 0.854 93 D CB -0.766 40.051 40.800 0.028 0.000 1.107 93 D HN 0.703 nan 8.370 nan 0.000 0.421 94 A N 0.238 123.041 122.820 -0.029 0.000 2.355 94 A HA 0.652 4.971 4.320 -0.003 0.000 0.317 94 A C 0.558 178.114 177.584 -0.047 0.000 1.094 94 A CA -0.026 51.986 52.037 -0.042 0.000 0.764 94 A CB 1.452 20.410 19.000 -0.070 0.000 1.230 94 A HN 0.101 nan 8.150 nan 0.000 0.448 95 T N 0.411 114.940 114.554 -0.042 0.000 2.913 95 T HA 0.481 4.829 4.350 -0.003 0.000 0.287 95 T C -1.984 172.688 174.700 -0.047 0.000 1.008 95 T CA -1.497 60.579 62.100 -0.040 0.000 1.067 95 T CB 1.068 69.917 68.868 -0.030 0.000 0.996 95 T HN 0.239 nan 8.240 nan 0.000 0.513 96 P HA -0.082 nan 4.420 nan 0.000 0.216 96 P C 1.084 178.357 177.300 -0.045 0.000 1.153 96 P CA 0.970 64.043 63.100 -0.045 0.000 0.858 96 P CB 0.048 31.727 31.700 -0.036 0.000 0.789 97 D N -0.684 119.694 120.400 -0.037 0.000 2.144 97 D HA -0.148 4.490 4.640 -0.003 0.000 0.199 97 D C 1.902 178.176 176.300 -0.042 0.000 0.984 97 D CA 1.082 55.062 54.000 -0.034 0.000 0.834 97 D CB -0.404 40.381 40.800 -0.025 0.000 0.955 97 D HN 0.317 nan 8.370 nan 0.000 0.465 98 E N 0.149 120.321 120.200 -0.047 0.000 2.051 98 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 98 E C 2.379 178.928 176.600 -0.086 0.000 0.991 98 E CA 0.454 56.819 56.400 -0.058 0.000 0.799 98 E CB -0.066 29.603 29.700 -0.052 0.000 0.748 98 E HN 0.244 nan 8.360 nan 0.000 0.449 99 L N 0.510 121.678 121.223 -0.093 0.000 2.083 99 L HA -0.198 4.141 4.340 -0.003 0.000 0.209 99 L C 2.547 179.345 176.870 -0.120 0.000 1.083 99 L CA 1.184 55.950 54.840 -0.124 0.000 0.752 99 L CB -0.349 41.644 42.059 -0.111 0.000 0.899 99 L HN 0.064 nan 8.230 nan 0.000 0.433 100 R N -0.824 119.629 120.500 -0.078 0.000 2.075 100 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 100 R C 2.309 178.581 176.300 -0.047 0.000 1.126 100 R CA 1.726 57.794 56.100 -0.052 0.000 0.963 100 R CB -0.630 29.649 30.300 -0.035 0.000 0.858 100 R HN 0.287 nan 8.270 nan 0.000 0.435 101 T N 1.490 116.010 114.554 -0.056 0.000 2.746 101 T HA -0.079 4.270 4.350 -0.003 0.000 0.267 101 T C 1.911 176.560 174.700 -0.084 0.000 1.039 101 T CA 1.159 63.231 62.100 -0.046 0.000 1.142 101 T CB -0.121 68.723 68.868 -0.041 0.000 0.866 101 T HN 0.133 nan 8.240 nan 0.000 0.444 102 I N 1.282 121.748 120.570 -0.173 0.000 2.179 102 I HA -0.166 4.003 4.170 -0.003 0.000 0.242 102 I C 2.930 178.754 176.117 -0.488 0.000 1.088 102 I CA 1.155 62.229 61.300 -0.377 0.000 1.357 102 I CB -0.510 37.213 38.000 -0.462 0.000 1.051 102 I HN 0.176 nan 8.210 nan 0.000 0.409 103 A N 0.757 123.408 122.820 -0.282 0.000 1.908 103 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 103 A C 2.416 180.184 177.584 0.308 0.000 1.181 103 A CA 2.004 54.022 52.037 -0.032 0.000 0.627 103 A CB -0.691 18.301 19.000 -0.014 0.000 0.818 103 A HN 0.361 nan 8.150 nan 0.000 0.445 104 R N -0.459 120.141 120.500 0.166 0.000 2.081 104 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 104 R C 2.090 178.549 176.300 0.265 0.000 1.131 104 R CA 2.161 58.382 56.100 0.201 0.000 0.960 104 R CB -0.834 29.521 30.300 0.093 0.000 0.856 104 R HN 0.577 nan 8.270 nan 0.000 0.436 105 D N -0.647 119.867 120.400 0.189 0.000 2.117 105 D HA -0.194 4.445 4.640 -0.003 0.000 0.197 105 D C 1.763 178.328 176.300 0.441 0.000 0.987 105 D CA 1.327 55.473 54.000 0.243 0.000 0.829 105 D CB -0.559 40.338 40.800 0.161 0.000 0.961 105 D HN 0.268 nan 8.370 nan 0.000 0.460 106 Y N -0.813 119.654 120.300 0.279 0.000 2.145 106 Y HA -0.092 4.457 4.550 -0.002 0.000 0.286 106 Y C 2.487 178.610 175.900 0.371 0.000 1.145 106 Y CA 0.313 58.619 58.100 0.342 0.000 1.148 106 Y CB -1.132 37.549 38.460 0.369 0.000 0.981 106 Y HN 0.539 nan 8.280 nan 0.000 0.507 107 W N 1.710 123.260 121.300 0.417 0.000 2.355 107 W HA -0.233 4.425 4.660 -0.003 0.000 0.309 107 W C 1.374 177.951 176.519 0.097 0.000 1.206 107 W CA 1.860 59.296 57.345 0.151 0.000 1.284 107 W CB -0.422 28.985 29.460 -0.088 0.000 1.145 107 W HN 0.118 nan 8.180 nan 0.000 0.502 108 N N 0.719 119.597 118.700 0.296 0.000 2.364 108 N HA -0.151 4.587 4.740 -0.003 0.000 0.183 108 N C 0.777 176.325 175.510 0.062 0.000 1.022 108 N CA 1.095 54.233 53.050 0.147 0.000 0.883 108 N CB -0.735 37.864 38.487 0.188 0.000 0.965 108 N HN 0.253 nan 8.380 nan 0.000 0.438 109 N N -0.117 118.650 118.700 0.112 0.000 2.251 109 N HA 0.109 4.848 4.740 -0.003 0.000 0.217 109 N C 0.808 176.326 175.510 0.013 0.000 1.124 109 N CA 0.344 53.443 53.050 0.082 0.000 0.843 109 N CB 0.812 39.398 38.487 0.164 0.000 1.024 109 N HN 0.266 nan 8.380 nan 0.000 0.501 110 G N 0.943 109.694 108.800 -0.081 0.000 2.179 110 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 110 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 110 G C 0.140 174.997 174.900 -0.073 0.000 0.977 110 G CA -0.297 44.720 45.100 -0.138 0.000 0.641 110 G HN 0.359 nan 8.290 nan 0.000 0.533 111 I N 1.277 121.874 120.570 0.046 0.000 2.294 111 I HA 0.279 4.447 4.170 -0.003 0.000 0.295 111 I C 1.425 177.727 176.117 0.308 0.000 1.098 111 I CA -0.266 61.127 61.300 0.156 0.000 1.277 111 I CB 0.606 38.706 38.000 0.167 0.000 1.434 111 I HN 0.082 nan 8.210 nan 0.000 0.498 112 R N 3.990 124.623 120.500 0.222 0.000 2.509 112 R HA 0.214 4.553 4.340 -0.003 0.000 0.300 112 R C 0.044 176.662 176.300 0.530 0.000 0.985 112 R CA -0.194 56.104 56.100 0.330 0.000 1.092 112 R CB 0.278 30.541 30.300 -0.061 0.000 1.237 112 R HN 0.600 nan 8.270 nan 0.000 0.546 113 H N 0.147 119.410 119.070 0.321 0.000 2.782 113 H HA 0.465 5.019 4.556 -0.002 0.000 0.347 113 H C -1.228 174.177 175.328 0.128 0.000 1.038 113 H CA -0.678 55.473 56.048 0.171 0.000 1.255 113 H CB 1.256 31.019 29.762 0.002 0.000 1.623 113 H HN -0.064 nan 8.280 nan 0.000 0.525 114 I N 5.113 125.868 120.570 0.308 0.000 2.647 114 I HA 0.197 4.365 4.170 -0.003 0.000 0.295 114 I C -0.602 175.516 176.117 0.000 0.000 1.078 114 I CA -1.174 60.158 61.300 0.053 0.000 1.048 114 I CB 2.463 40.401 38.000 -0.104 0.000 1.239 114 I HN 0.331 nan 8.210 nan 0.000 0.421 115 V N 5.095 124.947 119.914 -0.103 0.000 2.320 115 V HA 0.411 4.530 4.120 -0.003 0.000 0.265 115 V C 0.500 176.519 176.094 -0.124 0.000 1.048 115 V CA -0.532 61.654 62.300 -0.190 0.000 0.865 115 V CB 0.964 32.486 31.823 -0.502 0.000 1.043 115 V HN 0.783 nan 8.190 nan 0.000 0.474 116 A N 7.402 130.171 122.820 -0.086 0.000 2.302 116 A HA 0.795 5.114 4.320 -0.003 0.000 0.295 116 A C -0.498 177.063 177.584 -0.038 0.000 1.235 116 A CA -0.110 51.889 52.037 -0.065 0.000 0.876 116 A CB 0.032 18.994 19.000 -0.063 0.000 1.133 116 A HN 0.788 nan 8.150 nan 0.000 0.533 117 L N 1.605 122.818 121.223 -0.018 0.000 2.327 117 L HA 0.563 4.901 4.340 -0.003 0.000 0.258 117 L C 1.454 178.337 176.870 0.021 0.000 1.024 117 L CA -0.800 54.054 54.840 0.024 0.000 0.825 117 L CB 1.808 43.906 42.059 0.065 0.000 1.386 117 L HN 0.871 nan 8.230 nan 0.000 0.417 118 R N 0.879 121.403 120.500 0.040 0.000 2.090 118 R HA 0.298 4.637 4.340 -0.003 0.000 0.219 118 R C 0.380 176.696 176.300 0.026 0.000 1.100 118 R CA 0.927 57.034 56.100 0.012 0.000 0.991 118 R CB 0.255 30.558 30.300 0.006 0.000 0.893 118 R HN 0.925 nan 8.270 nan 0.000 0.443 119 G N 1.356 110.201 108.800 0.075 0.000 2.690 119 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.686 119 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.686 119 G C -1.383 173.566 174.900 0.081 0.000 1.277 119 G CA -0.390 44.776 45.100 0.109 0.000 0.799 119 G HN 0.333 nan 8.290 nan 0.000 0.613 120 D N 0.063 120.518 120.400 0.090 0.000 2.368 120 D HA 0.405 5.043 4.640 -0.003 0.000 0.240 120 D C 1.589 177.913 176.300 0.040 0.000 1.169 120 D CA 0.053 54.097 54.000 0.073 0.000 0.906 120 D CB 0.773 41.609 40.800 0.061 0.000 1.187 120 D HN 0.464 nan 8.370 nan 0.000 0.435 131 Y N -0.279 120.001 120.300 -0.033 0.000 2.568 131 Y HA 0.667 5.215 4.550 -0.003 0.000 0.327 131 Y C 1.122 177.000 175.900 -0.037 0.000 1.163 131 Y CA 0.378 58.454 58.100 -0.040 0.000 1.219 131 Y CB 1.527 39.961 38.460 -0.043 0.000 1.308 131 Y HN 0.852 nan 8.280 nan 0.000 0.503 132 A N 0.151 123.057 122.820 0.143 0.000 1.948 132 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 132 A C 2.179 179.792 177.584 0.049 0.000 1.177 132 A CA 2.554 54.630 52.037 0.065 0.000 0.636 132 A CB -1.338 17.699 19.000 0.062 0.000 0.815 132 A HN 0.793 nan 8.150 nan 0.000 0.449 133 S N 0.096 115.835 115.700 0.066 0.000 2.399 133 S HA -0.191 4.277 4.470 -0.003 0.000 0.231 133 S C 1.357 175.973 174.600 0.028 0.000 1.022 133 S CA 1.386 59.606 58.200 0.034 0.000 0.983 133 S CB -0.508 62.705 63.200 0.021 0.000 0.803 133 S HN 0.589 nan 8.310 nan 0.000 0.480 134 D N 1.261 121.690 120.400 0.047 0.000 2.178 134 D HA 0.009 4.647 4.640 -0.003 0.000 0.202 134 D C 1.852 178.149 176.300 -0.005 0.000 0.974 134 D CA 0.692 54.707 54.000 0.024 0.000 0.841 134 D CB -0.307 40.514 40.800 0.034 0.000 0.953 134 D HN 0.362 nan 8.370 nan 0.000 0.478 135 L N 0.824 122.040 121.223 -0.012 0.000 2.072 135 L HA -0.090 4.249 4.340 -0.003 0.000 0.205 135 L C 2.237 179.079 176.870 -0.046 0.000 1.079 135 L CA 1.141 55.956 54.840 -0.041 0.000 0.752 135 L CB -0.488 41.540 42.059 -0.051 0.000 0.906 135 L HN -0.184 nan 8.230 nan 0.000 0.436 136 V N -0.475 119.422 119.914 -0.028 0.000 2.287 136 V HA -0.338 3.780 4.120 -0.003 0.000 0.248 136 V C 2.491 178.574 176.094 -0.018 0.000 1.053 136 V CA 2.350 64.635 62.300 -0.025 0.000 1.027 136 V CB -1.143 30.674 31.823 -0.012 0.000 0.646 136 V HN 0.535 nan 8.190 nan 0.000 0.447 137 T N 0.251 114.797 114.554 -0.013 0.000 2.684 137 T HA -0.217 4.132 4.350 -0.003 0.000 0.267 137 T C 1.911 176.603 174.700 -0.015 0.000 1.036 137 T CA 1.991 64.085 62.100 -0.011 0.000 1.148 137 T CB -0.379 68.484 68.868 -0.008 0.000 0.863 137 T HN 0.402 nan 8.240 nan 0.000 0.436 138 L N 0.594 121.803 121.223 -0.023 0.000 2.012 138 L HA -0.112 4.227 4.340 -0.003 0.000 0.210 138 L C 2.279 179.135 176.870 -0.022 0.000 1.073 138 L CA 1.523 56.346 54.840 -0.029 0.000 0.748 138 L CB -0.351 41.682 42.059 -0.042 0.000 0.891 138 L HN 0.276 nan 8.230 nan 0.000 0.431 139 L N -0.407 120.795 121.223 -0.036 0.000 2.017 139 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 139 L C 2.707 179.651 176.870 0.122 0.000 1.073 139 L CA 1.051 55.882 54.840 -0.015 0.000 0.745 139 L CB -0.732 41.228 42.059 -0.165 0.000 0.894 139 L HN 0.208 nan 8.230 nan 0.000 0.432 140 K N 0.472 120.911 120.400 0.065 0.000 2.209 140 K HA -0.156 4.163 4.320 -0.003 0.000 0.204 140 K C 1.851 178.444 176.600 -0.012 0.000 1.048 140 K CA 1.179 57.492 56.287 0.044 0.000 0.940 140 K CB -0.255 32.254 32.500 0.015 0.000 0.729 140 K HN 0.496 nan 8.250 nan 0.000 0.451 141 E N 0.341 120.533 120.200 -0.013 0.000 2.152 141 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 141 E C 2.036 178.600 176.600 -0.061 0.000 0.983 141 E CA 0.657 57.035 56.400 -0.038 0.000 0.818 141 E CB 0.046 29.729 29.700 -0.028 0.000 0.758 141 E HN -0.039 nan 8.360 nan 0.000 0.467 142 V N 0.959 120.855 119.914 -0.030 0.000 2.283 142 V HA -0.062 4.056 4.120 -0.003 0.000 0.243 142 V C 0.885 176.822 176.094 -0.262 0.000 1.039 142 V CA 1.416 63.680 62.300 -0.060 0.000 1.016 142 V CB -0.138 31.737 31.823 0.088 0.000 0.650 142 V HN 0.312 nan 8.190 nan 0.000 0.449 143 A N -0.936 121.674 122.820 -0.350 0.000 2.586 143 A HA 0.505 4.823 4.320 -0.003 0.000 0.290 143 A C -1.255 175.926 177.584 -0.672 0.000 1.086 143 A CA -0.271 51.227 52.037 -0.899 0.000 0.665 143 A CB 0.821 18.540 19.000 -2.136 0.000 1.279 143 A HN 0.133 nan 8.150 nan 0.000 0.423 144 D N 0.729 120.688 120.400 -0.736 0.000 2.767 144 D HA 0.378 5.017 4.640 -0.003 0.000 0.231 144 D C -0.573 175.684 176.300 -0.073 0.000 1.105 144 D CA 0.343 54.184 54.000 -0.264 0.000 1.024 144 D CB -1.063 39.674 40.800 -0.106 0.000 1.123 144 D HN 0.275 nan 8.370 nan 0.000 0.470 145 F N 0.649 120.590 119.950 -0.016 0.000 2.496 145 F HA 0.119 4.644 4.527 -0.002 0.000 0.344 145 F C 1.372 177.226 175.800 0.090 0.000 1.155 145 F CA -0.346 57.762 58.000 0.180 0.000 1.302 145 F CB 0.504 39.590 39.000 0.143 0.000 1.159 145 F HN 0.044 nan 8.300 nan 0.000 0.595 146 D N 2.826 123.407 120.400 0.302 0.000 2.264 146 D HA 0.366 5.004 4.640 -0.003 0.000 0.250 146 D C -0.699 175.615 176.300 0.024 0.000 1.113 146 D CA 0.035 54.034 54.000 -0.001 0.000 0.871 146 D CB 0.524 41.180 40.800 -0.240 0.000 1.167 146 D HN 0.296 nan 8.370 nan 0.000 0.447 147 I N 2.147 122.696 120.570 -0.035 0.000 2.498 147 I HA 0.217 4.385 4.170 -0.003 0.000 0.290 147 I C -0.215 175.888 176.117 -0.023 0.000 1.032 147 I CA -0.688 60.624 61.300 0.020 0.000 1.073 147 I CB 2.064 40.076 38.000 0.020 0.000 1.251 147 I HN 0.142 nan 8.210 nan 0.000 0.426 148 S N 4.919 120.635 115.700 0.028 0.000 2.503 148 S HA 0.751 5.219 4.470 -0.003 0.000 0.301 148 S C -0.395 174.175 174.600 -0.051 0.000 1.087 148 S CA -0.695 57.497 58.200 -0.014 0.000 1.042 148 S CB 2.226 65.430 63.200 0.006 0.000 1.043 148 S HN 0.459 nan 8.310 nan 0.000 0.489 149 V N -0.325 119.560 119.914 -0.049 0.000 3.074 149 V HA 0.999 5.117 4.120 -0.003 0.000 0.314 149 V C -0.059 175.999 176.094 -0.060 0.000 1.117 149 V CA -1.464 60.810 62.300 -0.043 0.000 1.014 149 V CB 1.217 33.034 31.823 -0.010 0.000 1.057 149 V HN 0.948 nan 8.190 nan 0.000 0.438 150 A N 1.530 124.314 122.820 -0.061 0.000 2.401 150 A HA 0.870 5.189 4.320 -0.003 0.000 0.259 150 A C 0.328 177.773 177.584 -0.232 0.000 1.103 150 A CA 0.225 52.158 52.037 -0.173 0.000 0.789 150 A CB 0.211 19.131 19.000 -0.132 0.000 1.035 150 A HN 2.256 nan 8.150 nan 0.000 0.491 151 A N 1.651 124.234 122.820 -0.395 0.000 2.401 151 A HA 0.740 5.059 4.320 -0.003 0.000 0.310 151 A C -1.472 175.710 177.584 -0.671 0.000 1.075 151 A CA -0.456 51.432 52.037 -0.247 0.000 0.746 151 A CB 0.892 19.941 19.000 0.083 0.000 1.277 151 A HN 0.810 nan 8.150 nan 0.000 0.425 152 Y N 1.753 121.896 120.300 -0.263 0.000 2.526 152 Y HA 0.362 4.911 4.550 -0.003 0.000 0.328 152 Y C -2.105 173.290 175.900 -0.842 0.000 0.995 152 Y CA -1.952 55.918 58.100 -0.383 0.000 1.304 152 Y CB 1.577 39.945 38.460 -0.153 0.000 1.096 152 Y HN 0.523 nan 8.280 nan 0.000 0.499 153 P HA -0.169 nan 4.420 nan 0.000 0.217 153 P C 0.288 177.354 177.300 -0.390 0.000 1.148 153 P CA 1.659 64.175 63.100 -0.974 0.000 0.828 153 P CB 0.371 31.765 31.700 -0.509 0.000 0.783 154 E N -1.112 118.962 120.200 -0.210 0.000 2.496 154 E HA 0.242 4.591 4.350 -0.003 0.000 0.200 154 E C -0.723 175.842 176.600 -0.058 0.000 1.016 154 E CA -0.318 56.029 56.400 -0.088 0.000 0.962 154 E CB 0.372 30.042 29.700 -0.050 0.000 1.071 154 E HN -0.184 nan 8.360 nan 0.000 0.457 155 V N 1.383 121.267 119.914 -0.050 0.000 3.532 155 V HA -0.251 3.868 4.120 -0.003 0.000 0.505 155 V C -0.010 176.024 176.094 -0.101 0.000 0.682 155 V CA 0.493 62.783 62.300 -0.017 0.000 2.056 155 V CB -1.023 30.792 31.823 -0.013 0.000 2.484 155 V HN 0.637 nan 8.190 nan 0.000 0.509 156 H N 7.402 126.273 119.070 -0.332 0.000 2.928 156 H HA 0.233 4.787 4.556 -0.002 0.000 0.338 156 H C -1.279 173.870 175.328 -0.298 0.000 1.047 156 H CA -0.324 55.349 56.048 -0.626 0.000 1.435 156 H CB 1.333 30.583 29.762 -0.852 0.000 1.428 156 H HN 0.444 nan 8.280 nan 0.000 0.590 157 P HA -0.190 nan 4.420 nan 0.000 0.217 157 P C 0.286 177.497 177.300 -0.148 0.000 1.148 157 P CA 1.775 64.658 63.100 -0.361 0.000 0.834 157 P CB 0.241 31.695 31.700 -0.409 0.000 0.783 158 E N -1.117 119.097 120.200 0.024 0.000 2.479 158 E HA 0.213 4.561 4.350 -0.003 0.000 0.193 158 E C 0.651 177.312 176.600 0.101 0.000 1.049 158 E CA -0.368 56.108 56.400 0.127 0.000 0.870 158 E CB -0.029 29.796 29.700 0.208 0.000 0.944 158 E HN 0.154 nan 8.360 nan 0.000 0.492 159 A N 2.046 124.922 122.820 0.093 0.000 2.498 159 A HA -0.048 4.270 4.320 -0.003 0.000 0.239 159 A C 1.286 178.872 177.584 0.003 0.000 1.068 159 A CA 0.076 52.127 52.037 0.022 0.000 0.766 159 A CB 0.461 19.468 19.000 0.011 0.000 1.003 159 A HN 0.104 nan 8.150 nan 0.000 0.497 160 K N 0.805 121.199 120.400 -0.011 0.000 2.103 160 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 160 K C 0.521 177.117 176.600 -0.008 0.000 1.048 160 K CA 1.689 57.970 56.287 -0.011 0.000 0.930 160 K CB -0.138 32.350 32.500 -0.021 0.000 0.716 160 K HN 1.011 nan 8.250 nan 0.000 0.444 161 S N -3.606 112.090 115.700 -0.006 0.000 2.636 161 S HA 0.476 4.944 4.470 -0.003 0.000 0.266 161 S C 0.406 175.012 174.600 0.011 0.000 1.147 161 S CA -0.473 57.727 58.200 0.000 0.000 0.815 161 S CB 0.968 64.167 63.200 -0.002 0.000 1.119 161 S HN 0.039 nan 8.310 nan 0.000 0.470 162 A N 0.661 123.493 122.820 0.020 0.000 1.930 162 A HA -0.029 4.290 4.320 -0.003 0.000 0.217 162 A C 2.101 179.713 177.584 0.048 0.000 1.175 162 A CA 1.526 53.590 52.037 0.044 0.000 0.627 162 A CB -0.959 18.069 19.000 0.047 0.000 0.815 162 A HN 0.729 nan 8.150 nan 0.000 0.443 163 Q N -0.357 119.456 119.800 0.023 0.000 2.084 163 Q HA -0.136 4.203 4.340 -0.003 0.000 0.202 163 Q C 2.419 178.422 176.000 0.005 0.000 0.978 163 Q CA 1.616 57.425 55.803 0.010 0.000 0.844 163 Q CB -0.698 28.039 28.738 -0.003 0.000 0.898 163 Q HN 0.656 nan 8.270 nan 0.000 0.426 164 A N 1.245 124.063 122.820 -0.003 0.000 1.930 164 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 164 A C 1.826 179.403 177.584 -0.012 0.000 1.175 164 A CA 1.806 53.831 52.037 -0.020 0.000 0.627 164 A CB -0.489 18.491 19.000 -0.033 0.000 0.815 164 A HN 0.278 nan 8.150 nan 0.000 0.443 165 D N -0.846 119.566 120.400 0.020 0.000 2.149 165 D HA -0.095 4.544 4.640 -0.003 0.000 0.201 165 D C 1.754 178.114 176.300 0.101 0.000 0.972 165 D CA 0.872 54.904 54.000 0.053 0.000 0.835 165 D CB -0.123 40.726 40.800 0.082 0.000 0.966 165 D HN 0.253 nan 8.370 nan 0.000 0.476 166 L N 0.159 121.445 121.223 0.104 0.000 2.056 166 L HA -0.002 4.336 4.340 -0.003 0.000 0.207 166 L C 2.020 178.905 176.870 0.025 0.000 1.078 166 L CA 1.378 56.272 54.840 0.090 0.000 0.749 166 L CB -0.455 41.628 42.059 0.040 0.000 0.901 166 L HN 0.117 nan 8.230 nan 0.000 0.433 167 L N -0.405 120.819 121.223 0.002 0.000 2.141 167 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 167 L C 2.273 179.129 176.870 -0.023 0.000 1.094 167 L CA 1.418 56.245 54.840 -0.021 0.000 0.763 167 L CB -0.645 41.396 42.059 -0.031 0.000 0.908 167 L HN 0.449 nan 8.230 nan 0.000 0.437 168 N N 0.481 119.170 118.700 -0.019 0.000 2.142 168 N HA -0.211 4.527 4.740 -0.003 0.000 0.186 168 N C 1.764 177.278 175.510 0.007 0.000 1.023 168 N CA 0.940 53.971 53.050 -0.032 0.000 0.852 168 N CB -0.084 38.370 38.487 -0.054 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 L N 1.193 122.445 121.223 0.048 0.000 2.083 169 L HA -0.044 4.295 4.340 -0.003 0.000 0.209 169 L C 2.143 179.024 176.870 0.018 0.000 1.083 169 L CA 1.770 56.648 54.840 0.064 0.000 0.752 169 L CB -0.796 41.337 42.059 0.123 0.000 0.899 169 L HN 0.190 nan 8.230 nan 0.000 0.433 170 K N -0.816 119.582 120.400 -0.004 0.000 2.097 170 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 170 K C 2.290 178.878 176.600 -0.020 0.000 1.049 170 K CA 1.214 57.487 56.287 -0.023 0.000 0.933 170 K CB -0.080 32.399 32.500 -0.035 0.000 0.717 170 K HN 0.313 nan 8.250 nan 0.000 0.442 171 R N 0.556 121.044 120.500 -0.020 0.000 2.081 171 R HA -0.093 4.246 4.340 -0.003 0.000 0.235 171 R C 2.291 178.583 176.300 -0.013 0.000 1.131 171 R CA 1.586 57.673 56.100 -0.022 0.000 0.960 171 R CB -0.077 30.203 30.300 -0.033 0.000 0.856 171 R HN 0.195 nan 8.270 nan 0.000 0.436 172 K N 0.108 120.505 120.400 -0.004 0.000 2.057 172 K HA -0.088 4.231 4.320 -0.003 0.000 0.207 172 K C 2.092 178.690 176.600 -0.004 0.000 1.049 172 K CA 1.261 57.549 56.287 0.002 0.000 0.931 172 K CB -0.094 32.415 32.500 0.014 0.000 0.714 172 K HN 0.009 nan 8.250 nan 0.000 0.440 173 V N 2.076 121.986 119.914 -0.007 0.000 2.358 173 V HA -0.223 3.896 4.120 -0.003 0.000 0.246 173 V C 1.541 177.625 176.094 -0.016 0.000 1.047 173 V CA 1.869 64.161 62.300 -0.014 0.000 1.035 173 V CB -0.411 31.401 31.823 -0.019 0.000 0.658 173 V HN 0.255 nan 8.190 nan 0.000 0.452 174 D N 0.490 120.879 120.400 -0.017 0.000 2.218 174 D HA -0.091 4.547 4.640 -0.003 0.000 0.204 174 D C 2.071 178.362 176.300 -0.015 0.000 0.976 174 D CA 1.457 55.447 54.000 -0.018 0.000 0.853 174 D CB -0.201 40.587 40.800 -0.020 0.000 0.939 174 D HN 0.461 nan 8.370 nan 0.000 0.481 175 A N -0.648 122.165 122.820 -0.012 0.000 2.119 175 A HA 0.358 4.676 4.320 -0.003 0.000 0.216 175 A C 1.819 179.399 177.584 -0.008 0.000 1.152 175 A CA 1.515 53.546 52.037 -0.009 0.000 0.708 175 A CB 0.132 19.128 19.000 -0.007 0.000 0.805 175 A HN 0.305 nan 8.150 nan 0.000 0.460 176 G N -2.755 106.040 108.800 -0.008 0.000 2.613 176 G HA2 0.275 4.233 3.960 -0.003 0.000 0.199 176 G HA3 0.275 4.233 3.960 -0.003 0.000 0.199 176 G C 0.358 175.255 174.900 -0.006 0.000 0.991 176 G CA -0.028 45.069 45.100 -0.005 0.000 0.756 176 G HN 1.285 nan 8.290 nan 0.000 0.515 177 A N 0.400 123.214 122.820 -0.010 0.000 2.546 177 A HA 0.531 4.849 4.320 -0.003 0.000 0.243 177 A C 1.032 178.601 177.584 -0.026 0.000 1.063 177 A CA 1.133 53.160 52.037 -0.017 0.000 0.757 177 A CB 0.077 19.068 19.000 -0.015 0.000 0.991 177 A HN 0.354 nan 8.150 nan 0.000 0.503 178 N N 0.366 119.041 118.700 -0.043 0.000 2.424 178 N HA 0.104 4.843 4.740 -0.003 0.000 0.178 178 N C 0.397 175.875 175.510 -0.053 0.000 1.060 178 N CA 0.915 53.931 53.050 -0.056 0.000 0.901 178 N CB 0.157 38.586 38.487 -0.097 0.000 0.979 178 N HN 0.822 nan 8.380 nan 0.000 0.451 179 R N -1.457 119.015 120.500 -0.047 0.000 2.709 179 R HA 0.719 5.058 4.340 -0.003 0.000 0.270 179 R C -2.028 174.261 176.300 -0.018 0.000 1.038 179 R CA -1.043 55.041 56.100 -0.027 0.000 0.872 179 R CB 0.760 31.047 30.300 -0.021 0.000 1.259 179 R HN -0.132 nan 8.270 nan 0.000 0.473 180 A N 2.275 125.096 122.820 0.000 0.000 2.350 180 A HA 0.760 5.078 4.320 -0.003 0.000 0.324 180 A C -0.690 176.896 177.584 0.003 0.000 1.118 180 A CA -0.979 51.061 52.037 0.006 0.000 0.783 180 A CB 1.040 20.068 19.000 0.047 0.000 1.236 180 A HN 0.599 nan 8.150 nan 0.000 0.457 181 I N 2.030 122.575 120.570 -0.042 0.000 2.436 181 I HA 0.344 4.513 4.170 -0.003 0.000 0.289 181 I C 0.668 176.758 176.117 -0.046 0.000 1.010 181 I CA -0.483 60.777 61.300 -0.067 0.000 1.098 181 I CB 2.375 40.251 38.000 -0.207 0.000 1.266 181 I HN 0.797 nan 8.210 nan 0.000 0.434 182 T N 1.963 116.538 114.554 0.035 0.000 2.913 182 T HA 0.319 4.667 4.350 -0.003 0.000 0.287 182 T C -0.120 174.624 174.700 0.074 0.000 1.008 182 T CA -0.611 61.498 62.100 0.016 0.000 1.067 182 T CB 1.672 70.650 68.868 0.185 0.000 0.996 182 T HN 0.497 nan 8.240 nan 0.000 0.513 183 Q N 1.278 121.020 119.800 -0.097 0.000 2.454 183 Q HA 0.345 4.683 4.340 -0.003 0.000 0.247 183 Q C -0.243 175.802 176.000 0.075 0.000 1.028 183 Q CA -0.583 55.176 55.803 -0.072 0.000 0.910 183 Q CB -0.052 28.566 28.738 -0.201 0.000 1.276 183 Q HN 0.667 nan 8.270 nan 0.000 0.489 184 F N 1.456 121.453 119.950 0.078 0.000 2.485 184 F HA 0.542 5.068 4.527 -0.002 0.000 0.327 184 F C -0.325 175.406 175.800 -0.115 0.000 1.203 184 F CA -0.981 56.970 58.000 -0.081 0.000 1.295 184 F CB 0.163 39.060 39.000 -0.171 0.000 1.191 184 F HN 0.391 nan 8.300 nan 0.000 0.588 185 F N -1.842 118.039 119.950 -0.115 0.000 2.668 185 F HA 0.641 5.167 4.527 -0.002 0.000 0.309 185 F C -1.261 174.279 175.800 -0.434 0.000 1.117 185 F CA -1.802 56.084 58.000 -0.192 0.000 0.951 185 F CB 0.896 39.869 39.000 -0.045 0.000 1.323 185 F HN 0.433 nan 8.300 nan 0.000 0.451 186 F N -0.784 119.420 119.950 0.423 0.000 2.767 186 F HA 0.224 4.750 4.527 -0.001 0.000 0.323 186 F C 0.325 176.348 175.800 0.372 0.000 1.091 186 F CA -0.229 57.958 58.000 0.310 0.000 1.192 186 F CB 0.649 39.749 39.000 0.167 0.000 1.056 186 F HN 0.473 nan 8.300 nan 0.000 0.571 187 D N 0.973 121.676 120.400 0.505 0.000 2.467 187 D HA 0.185 4.823 4.640 -0.003 0.000 0.220 187 D C 1.116 177.644 176.300 0.380 0.000 1.103 187 D CA 0.171 54.405 54.000 0.389 0.000 0.886 187 D CB 1.389 42.345 40.800 0.260 0.000 1.025 187 D HN -0.065 nan 8.370 nan 0.000 0.514 188 V N 3.837 124.001 119.914 0.417 0.000 2.392 188 V HA -0.209 3.910 4.120 -0.003 0.000 0.249 188 V C 2.301 178.509 176.094 0.190 0.000 1.059 188 V CA 1.825 64.346 62.300 0.368 0.000 1.051 188 V CB -0.448 31.592 31.823 0.362 0.000 0.658 188 V HN 0.641 nan 8.190 nan 0.000 0.455 189 E N -0.290 120.009 120.200 0.165 0.000 2.153 189 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 189 E C 2.407 179.027 176.600 0.033 0.000 0.988 189 E CA 1.221 57.680 56.400 0.098 0.000 0.811 189 E CB -0.140 29.621 29.700 0.101 0.000 0.746 189 E HN 0.561 nan 8.360 nan 0.000 0.466 190 S N -0.583 115.131 115.700 0.024 0.000 2.370 190 S HA -0.234 4.235 4.470 -0.003 0.000 0.226 190 S C 1.855 176.368 174.600 -0.145 0.000 1.033 190 S CA 1.430 59.608 58.200 -0.037 0.000 1.011 190 S CB -0.446 62.743 63.200 -0.018 0.000 0.852 190 S HN 0.570 nan 8.310 nan 0.000 0.457 191 Y N 1.827 121.864 120.300 -0.439 0.000 2.163 191 Y HA 0.000 4.549 4.550 -0.002 0.000 0.288 191 Y C 1.900 177.698 175.900 -0.170 0.000 1.136 191 Y CA 1.700 59.467 58.100 -0.554 0.000 1.147 191 Y CB -0.508 37.229 38.460 -1.205 0.000 0.987 191 Y HN 0.253 nan 8.280 nan 0.000 0.509 192 L N 0.143 121.237 121.223 -0.215 0.000 2.017 192 L HA -0.255 4.084 4.340 -0.003 0.000 0.208 192 L C 3.029 179.780 176.870 -0.198 0.000 1.073 192 L CA 1.865 56.592 54.840 -0.188 0.000 0.745 192 L CB -1.116 40.953 42.059 0.016 0.000 0.894 192 L HN 0.261 nan 8.230 nan 0.000 0.432 193 R N -0.054 120.380 120.500 -0.111 0.000 2.096 193 R HA -0.230 4.109 4.340 -0.003 0.000 0.235 193 R C 1.970 178.217 176.300 -0.089 0.000 1.127 193 R CA 1.871 57.927 56.100 -0.073 0.000 0.968 193 R CB -1.875 28.413 30.300 -0.019 0.000 0.861 193 R HN 0.379 nan 8.270 nan 0.000 0.440 194 F N 1.305 121.096 119.950 -0.264 0.000 2.102 194 F HA -0.079 4.447 4.527 -0.002 0.000 0.298 194 F C 2.565 178.189 175.800 -0.294 0.000 1.105 194 F CA 1.893 59.740 58.000 -0.255 0.000 1.239 194 F CB -0.295 38.539 39.000 -0.276 0.000 0.991 194 F HN 0.215 nan 8.300 nan 0.000 0.474 195 R N 0.254 120.475 120.500 -0.464 0.000 2.091 195 R HA -0.193 4.145 4.340 -0.003 0.000 0.238 195 R C 1.876 177.961 176.300 -0.359 0.000 1.136 195 R CA 2.156 57.964 56.100 -0.488 0.000 0.959 195 R CB -0.587 29.403 30.300 -0.516 0.000 0.856 195 R HN 0.246 nan 8.270 nan 0.000 0.437 196 D N -0.064 120.172 120.400 -0.273 0.000 2.117 196 D HA -0.131 4.508 4.640 -0.003 0.000 0.197 196 D C 2.035 178.210 176.300 -0.209 0.000 0.987 196 D CA 1.120 55.006 54.000 -0.191 0.000 0.829 196 D CB -0.115 40.607 40.800 -0.130 0.000 0.961 196 D HN 0.269 nan 8.370 nan 0.000 0.460 197 R N -0.006 120.341 120.500 -0.255 0.000 2.096 197 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 197 R C 2.488 178.603 176.300 -0.309 0.000 1.127 197 R CA 0.795 56.749 56.100 -0.245 0.000 0.968 197 R CB -0.681 29.485 30.300 -0.224 0.000 0.861 197 R HN 0.258 nan 8.270 nan 0.000 0.440 198 C N 0.166 119.182 119.300 -0.473 0.000 2.432 198 C HA -0.073 4.386 4.460 -0.003 0.000 0.277 198 C C 2.800 177.645 174.990 -0.242 0.000 1.249 198 C CA 0.521 59.288 59.018 -0.417 0.000 1.725 198 C CB -0.699 26.732 27.740 -0.515 0.000 2.028 198 C HN 0.270 nan 8.230 nan 0.000 0.477 199 V N 0.819 120.605 119.914 -0.213 0.000 2.343 199 V HA -0.210 3.909 4.120 -0.003 0.000 0.247 199 V C 2.462 178.487 176.094 -0.116 0.000 1.051 199 V CA 2.426 64.642 62.300 -0.141 0.000 1.036 199 V CB -0.805 30.945 31.823 -0.122 0.000 0.654 199 V HN 0.570 nan 8.190 nan 0.000 0.451 200 S N 0.307 115.933 115.700 -0.123 0.000 2.399 200 S HA -0.116 4.352 4.470 -0.003 0.000 0.231 200 S C 1.986 176.533 174.600 -0.088 0.000 1.022 200 S CA 1.279 59.423 58.200 -0.094 0.000 0.983 200 S CB -0.384 62.761 63.200 -0.091 0.000 0.803 200 S HN 0.655 nan 8.310 nan 0.000 0.480 201 A N 0.272 123.026 122.820 -0.109 0.000 2.235 201 A HA 0.467 4.785 4.320 -0.003 0.000 0.208 201 A C 1.653 179.190 177.584 -0.080 0.000 1.172 201 A CA 0.828 52.810 52.037 -0.093 0.000 0.786 201 A CB -0.799 18.135 19.000 -0.110 0.000 0.804 201 A HN 0.876 nan 8.150 nan 0.000 0.479 202 G N -0.830 107.921 108.800 -0.081 0.000 2.143 202 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.249 202 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.249 202 G C 0.103 174.962 174.900 -0.068 0.000 0.981 202 G CA 0.165 45.225 45.100 -0.066 0.000 0.665 202 G HN 0.498 nan 8.290 nan 0.000 0.528 203 I N 1.467 121.984 120.570 -0.088 0.000 2.347 203 I HA 0.177 4.346 4.170 -0.003 0.000 0.294 203 I C 0.433 176.503 176.117 -0.077 0.000 1.090 203 I CA -0.335 60.915 61.300 -0.083 0.000 1.314 203 I CB 0.750 38.685 38.000 -0.109 0.000 1.423 203 I HN -0.076 nan 8.210 nan 0.000 0.503 204 D N 4.545 124.911 120.400 -0.056 0.000 2.339 204 D HA 0.017 4.655 4.640 -0.003 0.000 0.217 204 D C 0.816 177.093 176.300 -0.039 0.000 1.050 204 D CA 0.362 54.333 54.000 -0.047 0.000 0.856 204 D CB 0.266 41.043 40.800 -0.038 0.000 0.922 204 D HN 0.390 nan 8.370 nan 0.000 0.518 205 V N -1.263 118.629 119.914 -0.037 0.000 3.214 205 V HA 0.267 4.386 4.120 -0.003 0.000 0.306 205 V C 0.568 176.648 176.094 -0.023 0.000 1.078 205 V CA -0.898 61.385 62.300 -0.027 0.000 1.077 205 V CB 1.197 33.005 31.823 -0.025 0.000 1.121 205 V HN -0.216 nan 8.190 nan 0.000 0.468 206 E N 1.618 121.811 120.200 -0.012 0.000 2.360 206 E HA 0.294 4.642 4.350 -0.003 0.000 0.269 206 E C -0.524 176.086 176.600 0.017 0.000 1.022 206 E CA -0.251 56.148 56.400 -0.001 0.000 0.887 206 E CB 1.066 30.767 29.700 0.001 0.000 0.990 206 E HN 0.519 nan 8.360 nan 0.000 0.426 207 I N 4.672 125.268 120.570 0.044 0.000 2.361 207 I HA 0.242 4.410 4.170 -0.003 0.000 0.282 207 I C 0.407 176.626 176.117 0.170 0.000 1.075 207 I CA -0.520 60.848 61.300 0.114 0.000 1.205 207 I CB -0.372 37.693 38.000 0.109 0.000 1.406 207 I HN 0.291 nan 8.210 nan 0.000 0.481 208 I N 8.422 129.039 120.570 0.080 0.000 2.379 208 I HA 0.155 4.324 4.170 -0.003 0.000 0.290 208 I C -1.815 174.292 176.117 -0.018 0.000 1.063 208 I CA -1.536 59.754 61.300 -0.017 0.000 1.351 208 I CB 0.737 38.718 38.000 -0.033 0.000 1.410 208 I HN 0.216 nan 8.210 nan 0.000 0.505 209 P HA 0.074 nan 4.420 nan 0.000 0.271 209 P C -0.060 177.150 177.300 -0.150 0.000 1.220 209 P CA -0.141 62.883 63.100 -0.126 0.000 0.768 209 P CB 0.869 32.315 31.700 -0.424 0.000 0.848 210 G N 4.631 113.404 108.800 -0.046 0.000 2.320 210 G HA2 0.439 4.397 3.960 -0.003 0.000 0.300 210 G HA3 0.439 4.397 3.960 -0.003 0.000 0.300 210 G C -0.263 174.471 174.900 -0.276 0.000 1.126 210 G CA -0.419 44.556 45.100 -0.207 0.000 0.896 210 G HN 0.392 nan 8.290 nan 0.000 0.436 211 I N 3.094 123.370 120.570 -0.490 0.000 2.336 211 I HA 0.243 4.412 4.170 -0.003 0.000 0.292 211 I C -0.463 175.619 176.117 -0.058 0.000 0.991 211 I CA -0.996 60.084 61.300 -0.366 0.000 1.227 211 I CB 1.550 39.241 38.000 -0.515 0.000 1.366 211 I HN 0.259 nan 8.210 nan 0.000 0.466 212 L N 9.933 131.168 121.223 0.021 0.000 2.301 212 L HA 0.585 4.923 4.340 -0.003 0.000 0.278 212 L C -2.526 174.438 176.870 0.157 0.000 1.022 212 L CA -1.573 53.330 54.840 0.105 0.000 0.854 212 L CB 1.064 43.004 42.059 -0.199 0.000 1.226 212 L HN 0.251 nan 8.230 nan 0.000 0.429 213 P HA 0.177 nan 4.420 nan 0.000 0.276 213 P C -1.079 176.322 177.300 0.169 0.000 1.235 213 P CA -0.126 63.100 63.100 0.209 0.000 0.772 213 P CB 1.104 32.918 31.700 0.191 0.000 0.871 214 V N 3.264 123.291 119.914 0.187 0.000 2.350 214 V HA 0.193 4.311 4.120 -0.003 0.000 0.276 214 V C 1.089 177.263 176.094 0.133 0.000 1.028 214 V CA 0.305 62.652 62.300 0.079 0.000 0.860 214 V CB 0.955 32.736 31.823 -0.071 0.000 0.990 214 V HN 0.708 nan 8.190 nan 0.000 0.453 215 S N 2.379 118.122 115.700 0.072 0.000 2.549 215 S HA 0.194 4.662 4.470 -0.003 0.000 0.225 215 S C 0.582 175.223 174.600 0.068 0.000 1.039 215 S CA -0.237 58.036 58.200 0.123 0.000 0.942 215 S CB 0.192 63.447 63.200 0.091 0.000 0.881 215 S HN 0.584 nan 8.310 nan 0.000 0.503 216 N N 0.595 119.268 118.700 -0.044 0.000 2.626 216 N HA 0.335 5.074 4.740 -0.003 0.000 0.249 216 N C -0.373 174.999 175.510 -0.230 0.000 1.021 216 N CA -0.697 52.295 53.050 -0.096 0.000 0.886 216 N CB 0.790 39.208 38.487 -0.115 0.000 1.149 216 N HN 0.137 nan 8.380 nan 0.000 0.517 217 F N 4.113 123.797 119.950 -0.443 0.000 2.186 217 F HA 0.048 4.573 4.527 -0.003 0.000 0.299 217 F C 1.842 177.407 175.800 -0.392 0.000 1.090 217 F CA 1.270 58.893 58.000 -0.628 0.000 1.307 217 F CB 0.336 38.876 39.000 -0.766 0.000 1.019 217 F HN 0.345 nan 8.300 nan 0.000 0.489 218 K N 0.300 120.526 120.400 -0.290 0.000 2.044 218 K HA -0.280 4.038 4.320 -0.003 0.000 0.210 218 K C 2.119 178.453 176.600 -0.444 0.000 1.049 218 K CA 1.863 57.958 56.287 -0.321 0.000 0.927 218 K CB -0.953 31.450 32.500 -0.163 0.000 0.713 218 K HN 0.465 nan 8.250 nan 0.000 0.443 219 Q N 0.250 119.775 119.800 -0.458 0.000 2.079 219 Q HA -0.103 4.235 4.340 -0.003 0.000 0.200 219 Q C 1.990 177.437 176.000 -0.921 0.000 0.974 219 Q CA 1.480 56.882 55.803 -0.667 0.000 0.840 219 Q CB -0.047 28.326 28.738 -0.608 0.000 0.898 219 Q HN 0.292 nan 8.270 nan 0.000 0.430 220 A N 1.288 123.681 122.820 -0.711 0.000 1.902 220 A HA -0.216 4.103 4.320 -0.003 0.000 0.217 220 A C 2.035 179.355 177.584 -0.440 0.000 1.181 220 A CA 1.707 53.410 52.037 -0.556 0.000 0.623 220 A CB -0.548 18.152 19.000 -0.500 0.000 0.818 220 A HN 0.392 nan 8.150 nan 0.000 0.443 221 K N -0.209 119.774 120.400 -0.695 0.000 2.097 221 K HA -0.176 4.143 4.320 -0.003 0.000 0.206 221 K C 2.349 178.798 176.600 -0.251 0.000 1.049 221 K CA 1.825 57.789 56.287 -0.539 0.000 0.933 221 K CB -0.289 31.758 32.500 -0.755 0.000 0.717 221 K HN 0.395 nan 8.250 nan 0.000 0.442 222 K N 0.807 121.036 120.400 -0.285 0.000 2.057 222 K HA -0.112 4.206 4.320 -0.003 0.000 0.206 222 K C 1.874 178.514 176.600 0.066 0.000 1.050 222 K CA 1.722 57.923 56.287 -0.143 0.000 0.935 222 K CB -1.238 31.134 32.500 -0.214 0.000 0.715 222 K HN 0.299 nan 8.250 nan 0.000 0.439 223 F N 0.776 120.711 119.950 -0.025 0.000 2.095 223 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 223 F C 3.097 179.009 175.800 0.186 0.000 1.104 223 F CA 0.618 58.677 58.000 0.099 0.000 1.232 223 F CB -0.118 38.979 39.000 0.161 0.000 0.987 223 F HN 0.330 nan 8.300 nan 0.000 0.475 224 A N 0.196 123.292 122.820 0.460 0.000 1.877 224 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 224 A C 1.651 179.298 177.584 0.104 0.000 1.186 224 A CA 2.077 54.298 52.037 0.307 0.000 0.620 224 A CB -0.813 18.387 19.000 0.333 0.000 0.822 224 A HN 0.268 nan 8.150 nan 0.000 0.443 225 D N -0.476 119.959 120.400 0.058 0.000 2.263 225 D HA -0.095 4.543 4.640 -0.003 0.000 0.208 225 D C 1.759 178.061 176.300 0.004 0.000 0.971 225 D CA 1.087 55.094 54.000 0.011 0.000 0.867 225 D CB -0.267 40.523 40.800 -0.018 0.000 0.929 225 D HN 0.525 nan 8.370 nan 0.000 0.492 226 M N -0.623 118.993 119.600 0.026 0.000 2.509 226 M HA 0.023 4.501 4.480 -0.003 0.000 0.250 226 M C 1.007 177.276 176.300 -0.053 0.000 1.132 226 M CA 0.776 56.074 55.300 -0.003 0.000 1.080 226 M CB 0.366 32.985 32.600 0.031 0.000 1.408 226 M HN -0.036 nan 8.290 nan 0.000 0.484 227 T N -4.603 109.915 114.554 -0.061 0.000 3.200 227 T HA 0.285 4.634 4.350 -0.003 0.000 0.284 227 T C 0.172 174.788 174.700 -0.139 0.000 1.009 227 T CA -0.403 61.615 62.100 -0.136 0.000 0.907 227 T CB -0.136 68.627 68.868 -0.176 0.000 1.120 227 T HN 0.268 nan 8.240 nan 0.000 0.534 228 N N 0.009 118.655 118.700 -0.091 0.000 2.753 228 N HA -0.130 4.609 4.740 -0.003 0.000 0.251 228 N C -0.345 175.137 175.510 -0.046 0.000 1.097 228 N CA 0.725 53.734 53.050 -0.068 0.000 0.786 228 N CB -1.957 36.474 38.487 -0.094 0.000 1.137 228 N HN 0.511 nan 8.380 nan 0.000 0.566 229 V N 0.431 120.315 119.914 -0.049 0.000 2.488 229 V HA 0.553 4.672 4.120 -0.003 0.000 0.277 229 V C 1.302 177.458 176.094 0.104 0.000 1.046 229 V CA 0.166 62.461 62.300 -0.008 0.000 0.986 229 V CB 1.032 32.778 31.823 -0.127 0.000 0.989 229 V HN 0.373 nan 8.190 nan 0.000 0.475 230 R N 5.311 125.888 120.500 0.130 0.000 2.340 230 R HA 0.636 4.975 4.340 -0.003 0.000 0.300 230 R C -0.462 175.969 176.300 0.219 0.000 1.069 230 R CA -0.228 55.957 56.100 0.142 0.000 0.984 230 R CB 0.065 30.434 30.300 0.114 0.000 1.003 230 R HN 0.771 nan 8.270 nan 0.000 0.459 231 I N 4.890 125.546 120.570 0.143 0.000 2.328 231 I HA 0.266 4.434 4.170 -0.003 0.000 0.287 231 I C -2.007 174.082 176.117 -0.046 0.000 1.012 231 I CA -2.025 59.321 61.300 0.077 0.000 1.195 231 I CB 1.919 39.948 38.000 0.049 0.000 1.350 231 I HN 0.549 nan 8.210 nan 0.000 0.464 232 P HA 0.012 nan 4.420 nan 0.000 0.267 232 P C 0.651 177.747 177.300 -0.340 0.000 1.201 232 P CA -0.008 62.916 63.100 -0.293 0.000 0.775 232 P CB 0.858 32.193 31.700 -0.609 0.000 0.854 233 A N 3.388 126.126 122.820 -0.137 0.000 1.908 233 A HA -0.165 4.154 4.320 -0.003 0.000 0.218 233 A C 1.936 179.498 177.584 -0.037 0.000 1.181 233 A CA 1.626 53.638 52.037 -0.043 0.000 0.627 233 A CB -1.547 17.486 19.000 0.054 0.000 0.818 233 A HN 0.874 nan 8.150 nan 0.000 0.445 234 W N -1.019 120.306 121.300 0.041 0.000 2.374 234 W HA -0.153 4.504 4.660 -0.004 0.000 0.288 234 W C 1.918 178.433 176.519 -0.007 0.000 1.218 234 W CA 1.271 58.625 57.345 0.015 0.000 1.245 234 W CB -0.907 28.568 29.460 0.026 0.000 1.126 234 W HN 0.368 nan 8.180 nan 0.000 0.545 235 M N 1.852 121.062 119.600 -0.650 0.000 2.123 235 M HA -0.039 4.439 4.480 -0.003 0.000 0.263 235 M C 2.642 178.768 176.300 -0.290 0.000 1.069 235 M CA 2.428 57.391 55.300 -0.562 0.000 1.133 235 M CB -0.442 31.592 32.600 -0.942 0.000 1.356 235 M HN -0.006 nan 8.290 nan 0.000 0.415 236 A N 0.077 122.740 122.820 -0.261 0.000 1.908 236 A HA -0.284 4.035 4.320 -0.003 0.000 0.218 236 A C 1.906 179.352 177.584 -0.230 0.000 1.181 236 A CA 2.168 54.058 52.037 -0.246 0.000 0.627 236 A CB -0.992 18.007 19.000 -0.001 0.000 0.818 236 A HN 0.699 nan 8.150 nan 0.000 0.445 237 Q N -1.117 118.619 119.800 -0.107 0.000 2.084 237 Q HA -0.192 4.147 4.340 -0.003 0.000 0.202 237 Q C 1.895 177.834 176.000 -0.101 0.000 0.978 237 Q CA 2.278 58.046 55.803 -0.058 0.000 0.844 237 Q CB -0.426 28.324 28.738 0.020 0.000 0.898 237 Q HN 0.494 nan 8.270 nan 0.000 0.426 238 M N -0.753 118.776 119.600 -0.117 0.000 2.213 238 M HA -0.005 4.474 4.480 -0.003 0.000 0.263 238 M C 0.698 176.725 176.300 -0.456 0.000 1.062 238 M CA 1.534 56.699 55.300 -0.225 0.000 1.105 238 M CB -0.142 32.355 32.600 -0.172 0.000 1.385 238 M HN 0.321 nan 8.290 nan 0.000 0.417 239 F N -0.785 118.915 119.950 -0.418 0.000 2.749 239 F HA 0.183 4.707 4.527 -0.004 0.000 0.300 239 F C 0.492 176.107 175.800 -0.309 0.000 1.103 239 F CA -0.507 57.217 58.000 -0.460 0.000 1.342 239 F CB -0.267 38.157 39.000 -0.961 0.000 1.098 239 F HN 0.066 nan 8.300 nan 0.000 0.586 240 D N -0.097 120.230 120.400 -0.122 0.000 2.458 240 D HA 0.312 4.950 4.640 -0.003 0.000 0.243 240 D C 1.248 177.530 176.300 -0.031 0.000 1.146 240 D CA 1.457 55.427 54.000 -0.051 0.000 0.877 240 D CB 0.675 41.448 40.800 -0.046 0.000 1.176 240 D HN 0.370 nan 8.370 nan 0.000 0.461 241 G N 2.862 111.662 108.800 -0.000 0.000 2.159 241 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.256 241 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.256 241 G C 0.748 175.651 174.900 0.005 0.000 0.977 241 G CA 0.410 45.510 45.100 -0.000 0.000 0.652 241 G HN 0.526 nan 8.290 nan 0.000 0.531 242 L N 0.468 121.705 121.223 0.023 0.000 2.818 242 L HA 0.242 4.581 4.340 -0.003 0.000 0.243 242 L C 1.468 178.378 176.870 0.067 0.000 1.185 242 L CA -0.177 54.685 54.840 0.038 0.000 0.988 242 L CB 0.091 42.174 42.059 0.039 0.000 1.292 242 L HN 0.009 nan 8.230 nan 0.000 0.519 243 D N 1.071 121.507 120.400 0.059 0.000 2.158 243 D HA -0.182 4.457 4.640 -0.003 0.000 0.197 243 D C 0.661 176.983 176.300 0.038 0.000 0.995 243 D CA 1.466 55.499 54.000 0.055 0.000 0.846 243 D CB 0.225 41.049 40.800 0.040 0.000 0.941 243 D HN 0.396 nan 8.370 nan 0.000 0.456 244 D N 0.269 120.686 120.400 0.028 0.000 2.559 244 D HA 0.031 4.670 4.640 -0.003 0.000 0.234 244 D C -0.298 176.013 176.300 0.018 0.000 1.226 244 D CA -0.040 53.971 54.000 0.019 0.000 0.830 244 D CB 0.567 41.374 40.800 0.012 0.000 1.028 244 D HN 0.031 nan 8.370 nan 0.000 0.492 245 D N 0.582 120.997 120.400 0.026 0.000 2.443 245 D HA 0.299 4.937 4.640 -0.003 0.000 0.281 245 D C 1.083 177.402 176.300 0.033 0.000 1.210 245 D CA -0.602 53.410 54.000 0.020 0.000 0.875 245 D CB 0.809 41.615 40.800 0.010 0.000 1.125 245 D HN -0.055 nan 8.370 nan 0.000 0.503 246 A N 2.493 125.332 122.820 0.032 0.000 1.933 246 A HA -0.188 4.131 4.320 -0.003 0.000 0.218 246 A C 1.918 179.525 177.584 0.038 0.000 1.175 246 A CA 1.735 53.797 52.037 0.041 0.000 0.628 246 A CB -0.282 18.736 19.000 0.029 0.000 0.814 246 A HN 0.492 nan 8.150 nan 0.000 0.444 247 E N -0.099 120.114 120.200 0.021 0.000 2.058 247 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 247 E C 1.937 178.543 176.600 0.010 0.000 0.997 247 E CA 2.309 58.716 56.400 0.013 0.000 0.801 247 E CB -0.700 29.002 29.700 0.003 0.000 0.746 247 E HN 0.479 nan 8.360 nan 0.000 0.450 248 T N 0.486 115.041 114.554 0.002 0.000 2.821 248 T HA -0.038 4.310 4.350 -0.003 0.000 0.267 248 T C 1.807 176.492 174.700 -0.024 0.000 1.046 248 T CA 1.123 63.210 62.100 -0.022 0.000 1.139 248 T CB -0.190 68.654 68.868 -0.039 0.000 0.871 248 T HN 0.170 nan 8.240 nan 0.000 0.454 249 R N 1.030 121.550 120.500 0.033 0.000 2.091 249 R HA -0.078 4.261 4.340 -0.003 0.000 0.238 249 R C 2.565 178.959 176.300 0.156 0.000 1.136 249 R CA 1.286 57.467 56.100 0.135 0.000 0.959 249 R CB -0.233 30.214 30.300 0.246 0.000 0.856 249 R HN 0.340 nan 8.270 nan 0.000 0.437 250 K N 1.122 121.583 120.400 0.102 0.000 2.057 250 K HA -0.111 4.208 4.320 -0.003 0.000 0.207 250 K C 2.118 178.757 176.600 0.065 0.000 1.049 250 K CA 1.099 57.441 56.287 0.091 0.000 0.931 250 K CB -0.009 32.525 32.500 0.057 0.000 0.714 250 K HN 0.122 nan 8.250 nan 0.000 0.440 251 L N 0.472 121.711 121.223 0.026 0.000 2.056 251 L HA -0.144 4.195 4.340 -0.003 0.000 0.207 251 L C 2.420 179.287 176.870 -0.007 0.000 1.078 251 L CA 0.659 55.504 54.840 0.007 0.000 0.749 251 L CB -0.353 41.699 42.059 -0.012 0.000 0.901 251 L HN 0.022 nan 8.230 nan 0.000 0.433 252 V N 0.327 120.206 119.914 -0.057 0.000 2.358 252 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 252 V C 2.614 178.690 176.094 -0.031 0.000 1.047 252 V CA 2.048 64.264 62.300 -0.140 0.000 1.035 252 V CB -1.036 30.545 31.823 -0.404 0.000 0.658 252 V HN 0.555 nan 8.190 nan 0.000 0.452 253 G N -0.620 108.247 108.800 0.112 0.000 2.408 253 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.217 253 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.217 253 G C 1.749 176.772 174.900 0.206 0.000 1.150 253 G CA 0.965 46.248 45.100 0.306 0.000 0.776 253 G HN 0.599 nan 8.290 nan 0.000 0.542 254 A N 0.912 123.813 122.820 0.135 0.000 1.930 254 A HA -0.096 4.223 4.320 -0.003 0.000 0.217 254 A C 2.132 179.777 177.584 0.102 0.000 1.175 254 A CA 1.784 53.886 52.037 0.109 0.000 0.627 254 A CB -0.632 18.411 19.000 0.072 0.000 0.815 254 A HN 0.508 nan 8.150 nan 0.000 0.443 255 N N 0.001 118.751 118.700 0.082 0.000 2.084 255 N HA -0.150 4.589 4.740 -0.003 0.000 0.190 255 N C 1.817 177.394 175.510 0.112 0.000 1.030 255 N CA 1.647 54.738 53.050 0.068 0.000 0.849 255 N CB -0.211 38.295 38.487 0.032 0.000 1.012 255 N HN 0.518 nan 8.380 nan 0.000 0.423 256 I N 1.297 121.971 120.570 0.173 0.000 2.163 256 I HA -0.260 3.909 4.170 -0.003 0.000 0.243 256 I C 2.628 178.904 176.117 0.265 0.000 1.085 256 I CA 1.306 62.773 61.300 0.278 0.000 1.347 256 I CB -0.431 37.803 38.000 0.391 0.000 1.044 256 I HN 0.220 nan 8.210 nan 0.000 0.408 257 A N 0.538 123.500 122.820 0.237 0.000 1.902 257 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 257 A C 2.339 180.009 177.584 0.143 0.000 1.181 257 A CA 1.648 53.808 52.037 0.205 0.000 0.623 257 A CB -0.598 18.526 19.000 0.206 0.000 0.818 257 A HN 0.349 nan 8.150 nan 0.000 0.443 258 M N -0.874 118.793 119.600 0.111 0.000 2.159 258 M HA -0.143 4.336 4.480 -0.003 0.000 0.263 258 M C 1.821 178.159 176.300 0.064 0.000 1.063 258 M CA 1.650 56.989 55.300 0.065 0.000 1.110 258 M CB -0.400 32.231 32.600 0.051 0.000 1.374 258 M HN 0.353 nan 8.290 nan 0.000 0.411 259 D N 0.457 120.910 120.400 0.089 0.000 2.097 259 D HA -0.118 4.521 4.640 -0.003 0.000 0.195 259 D C 1.959 178.330 176.300 0.118 0.000 0.989 259 D CA 1.381 55.432 54.000 0.085 0.000 0.827 259 D CB -0.012 40.836 40.800 0.080 0.000 0.966 259 D HN 0.293 nan 8.370 nan 0.000 0.456 260 M N 0.024 119.722 119.600 0.164 0.000 2.065 260 M HA -0.163 4.315 4.480 -0.003 0.000 0.259 260 M C 2.392 178.793 176.300 0.168 0.000 1.069 260 M CA 1.394 56.812 55.300 0.196 0.000 1.110 260 M CB -0.333 32.392 32.600 0.208 0.000 1.328 260 M HN 0.031 nan 8.290 nan 0.000 0.405 261 V N -1.465 118.506 119.914 0.094 0.000 2.626 261 V HA -0.210 3.909 4.120 -0.003 0.000 0.252 261 V C 2.134 178.263 176.094 0.058 0.000 1.067 261 V CA 1.898 64.211 62.300 0.022 0.000 1.081 261 V CB -1.103 30.534 31.823 -0.311 0.000 0.686 261 V HN 0.471 nan 8.190 nan 0.000 0.468 262 K N 0.614 121.046 120.400 0.053 0.000 2.026 262 K HA -0.099 4.220 4.320 -0.003 0.000 0.208 262 K C 2.138 178.799 176.600 0.103 0.000 1.048 262 K CA 2.280 58.603 56.287 0.059 0.000 0.929 262 K CB -0.311 32.216 32.500 0.044 0.000 0.713 262 K HN 0.568 nan 8.250 nan 0.000 0.439 263 I N 1.304 121.948 120.570 0.123 0.000 2.202 263 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 263 I C 2.301 178.521 176.117 0.171 0.000 1.091 263 I CA 1.013 62.395 61.300 0.136 0.000 1.368 263 I CB -0.248 37.840 38.000 0.147 0.000 1.058 263 I HN 0.180 nan 8.210 nan 0.000 0.410 264 L N -0.096 121.261 121.223 0.224 0.000 2.042 264 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 264 L C 2.767 179.784 176.870 0.246 0.000 1.076 264 L CA 1.483 56.472 54.840 0.248 0.000 0.749 264 L CB -0.606 41.641 42.059 0.312 0.000 0.893 264 L HN 0.251 nan 8.230 nan 0.000 0.432 265 S N -0.111 115.773 115.700 0.306 0.000 2.368 265 S HA -0.178 4.290 4.470 -0.003 0.000 0.225 265 S C 2.109 176.801 174.600 0.153 0.000 1.030 265 S CA 1.234 59.594 58.200 0.266 0.000 0.999 265 S CB -0.092 63.237 63.200 0.215 0.000 0.844 265 S HN 0.323 nan 8.310 nan 0.000 0.459 266 R N 0.550 121.126 120.500 0.126 0.000 2.193 266 R HA 0.064 4.403 4.340 -0.003 0.000 0.229 266 R C 1.386 177.738 176.300 0.088 0.000 1.110 266 R CA 1.157 57.312 56.100 0.091 0.000 0.988 266 R CB -0.044 30.303 30.300 0.079 0.000 0.871 266 R HN 0.371 nan 8.270 nan 0.000 0.458 267 E N -0.552 119.712 120.200 0.108 0.000 2.437 267 E HA 0.095 4.444 4.350 -0.003 0.000 0.189 267 E C 0.834 177.486 176.600 0.086 0.000 1.054 267 E CA 0.493 56.952 56.400 0.098 0.000 0.874 267 E CB 0.975 30.750 29.700 0.126 0.000 1.011 267 E HN 0.510 nan 8.360 nan 0.000 0.474 268 G N 0.531 109.379 108.800 0.080 0.000 2.176 268 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.232 268 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.232 268 G C 0.439 175.365 174.900 0.043 0.000 0.986 268 G CA 0.166 45.301 45.100 0.058 0.000 0.643 268 G HN 0.185 nan 8.290 nan 0.000 0.522 269 V N 0.904 120.843 119.914 0.042 0.000 2.508 269 V HA 0.379 4.497 4.120 -0.003 0.000 0.281 269 V C 1.143 177.182 176.094 -0.092 0.000 1.041 269 V CA 0.887 63.132 62.300 -0.093 0.000 1.016 269 V CB 1.402 33.071 31.823 -0.256 0.000 0.984 269 V HN 0.342 nan 8.190 nan 0.000 0.478 270 K N 2.593 122.915 120.400 -0.129 0.000 2.469 270 K HA 0.309 4.628 4.320 -0.003 0.000 0.204 270 K C -0.596 175.973 176.600 -0.052 0.000 1.047 270 K CA -0.155 56.126 56.287 -0.009 0.000 1.072 270 K CB 0.616 33.131 32.500 0.025 0.000 0.863 270 K HN 0.695 nan 8.250 nan 0.000 0.530 271 D N 0.169 120.380 120.400 -0.315 0.000 2.964 271 D HA 0.285 4.924 4.640 -0.003 0.000 0.234 271 D C -1.076 174.868 176.300 -0.593 0.000 1.223 271 D CA -0.373 53.486 54.000 -0.235 0.000 0.889 271 D CB 1.700 42.425 40.800 -0.126 0.000 1.609 271 D HN -0.160 nan 8.370 nan 0.000 0.523 272 F N 0.644 120.500 119.950 -0.157 0.000 2.556 272 F HA 0.261 4.786 4.527 -0.002 0.000 0.314 272 F C -0.047 175.490 175.800 -0.440 0.000 1.106 272 F CA -0.843 56.944 58.000 -0.355 0.000 0.911 272 F CB 1.899 40.619 39.000 -0.467 0.000 1.190 272 F HN 0.288 nan 8.300 nan 0.000 0.448 273 H N 2.585 121.351 119.070 -0.506 0.000 2.587 273 H HA 0.551 5.106 4.556 -0.002 0.000 0.325 273 H C -1.600 173.282 175.328 -0.744 0.000 1.012 273 H CA -0.950 54.784 56.048 -0.524 0.000 1.213 273 H CB 0.651 30.183 29.762 -0.383 0.000 1.431 273 H HN 0.383 nan 8.280 nan 0.000 0.492 274 F N 4.706 124.230 119.950 -0.711 0.000 2.410 274 F HA 0.203 4.728 4.527 -0.003 0.000 0.349 274 F C -0.530 174.955 175.800 -0.525 0.000 1.117 274 F CA -0.655 57.060 58.000 -0.475 0.000 1.104 274 F CB 0.639 39.575 39.000 -0.107 0.000 1.122 274 F HN 0.557 nan 8.300 nan 0.000 0.483 275 Y N 1.823 122.110 120.300 -0.022 0.000 2.636 275 Y HA 0.113 4.661 4.550 -0.003 0.000 0.341 275 Y C 1.771 177.685 175.900 0.023 0.000 1.169 275 Y CA -0.847 57.239 58.100 -0.023 0.000 1.498 275 Y CB -0.147 38.320 38.460 0.011 0.000 1.362 275 Y HN 0.691 nan 8.280 nan 0.000 0.494 276 T N -1.809 112.783 114.554 0.063 0.000 2.995 276 T HA -0.102 4.246 4.350 -0.003 0.000 0.269 276 T C 1.159 175.917 174.700 0.098 0.000 1.091 276 T CA 0.490 62.605 62.100 0.024 0.000 1.128 276 T CB -0.341 68.425 68.868 -0.169 0.000 0.891 276 T HN 0.681 nan 8.240 nan 0.000 0.492 277 L N 0.645 121.979 121.223 0.185 0.000 3.843 277 L HA -0.290 4.048 4.340 -0.003 0.000 0.411 277 L C 0.342 177.329 176.870 0.196 0.000 1.205 277 L CA 0.469 55.526 54.840 0.362 0.000 0.945 277 L CB -2.504 39.750 42.059 0.324 0.000 1.929 277 L HN 0.441 nan 8.230 nan 0.000 0.934 278 N N -1.408 117.308 118.700 0.026 0.000 2.909 278 N HA -0.157 4.581 4.740 -0.003 0.000 0.242 278 N C 0.164 175.662 175.510 -0.019 0.000 0.975 278 N CA 1.509 54.526 53.050 -0.055 0.000 0.921 278 N CB -0.459 37.753 38.487 -0.458 0.000 1.112 278 N HN 0.566 nan 8.380 nan 0.000 0.581 279 R N -0.052 120.458 120.500 0.018 0.000 2.460 279 R HA 0.691 5.030 4.340 -0.003 0.000 0.303 279 R C 0.945 177.232 176.300 -0.023 0.000 0.968 279 R CA 0.202 56.299 56.100 -0.004 0.000 0.889 279 R CB 1.411 31.722 30.300 0.018 0.000 1.123 279 R HN 0.102 nan 8.270 nan 0.000 0.455 280 A N 2.346 125.132 122.820 -0.056 0.000 2.014 280 A HA 0.027 4.345 4.320 -0.003 0.000 0.210 280 A C 2.128 179.673 177.584 -0.065 0.000 1.188 280 A CA 0.999 52.979 52.037 -0.095 0.000 0.731 280 A CB -0.277 18.645 19.000 -0.131 0.000 0.858 280 A HN 0.834 nan 8.150 nan 0.000 0.464 281 E N 0.453 120.619 120.200 -0.058 0.000 2.068 281 E HA -0.326 4.023 4.350 -0.003 0.000 0.207 281 E C 1.942 178.553 176.600 0.017 0.000 1.032 281 E CA 2.223 58.604 56.400 -0.032 0.000 0.839 281 E CB -0.969 28.710 29.700 -0.035 0.000 0.758 281 E HN 0.699 nan 8.360 nan 0.000 0.457 282 M N 0.305 119.912 119.600 0.012 0.000 2.067 282 M HA -0.110 4.369 4.480 -0.003 0.000 0.260 282 M C 2.774 179.060 176.300 -0.023 0.000 1.069 282 M CA 1.998 57.312 55.300 0.024 0.000 1.117 282 M CB -0.156 32.477 32.600 0.055 0.000 1.334 282 M HN 0.325 nan 8.290 nan 0.000 0.407 283 S N -0.472 115.180 115.700 -0.080 0.000 2.382 283 S HA -0.180 4.288 4.470 -0.003 0.000 0.228 283 S C 1.720 176.136 174.600 -0.307 0.000 1.027 283 S CA 1.182 59.205 58.200 -0.296 0.000 0.991 283 S CB -0.518 62.508 63.200 -0.290 0.000 0.823 283 S HN 0.420 nan 8.310 nan 0.000 0.469 284 Y N 2.231 122.374 120.300 -0.261 0.000 2.145 284 Y HA -0.181 4.368 4.550 -0.002 0.000 0.286 284 Y C 2.445 178.278 175.900 -0.112 0.000 1.145 284 Y CA 1.234 59.219 58.100 -0.192 0.000 1.148 284 Y CB -0.675 37.687 38.460 -0.164 0.000 0.981 284 Y HN 0.229 nan 8.280 nan 0.000 0.507 285 A N 0.147 123.006 122.820 0.066 0.000 1.898 285 A HA -0.156 4.163 4.320 -0.003 0.000 0.216 285 A C 2.242 179.817 177.584 -0.016 0.000 1.181 285 A CA 1.879 53.940 52.037 0.041 0.000 0.620 285 A CB -1.103 17.928 19.000 0.052 0.000 0.819 285 A HN 0.572 nan 8.150 nan 0.000 0.442 286 I N -0.607 119.917 120.570 -0.077 0.000 2.179 286 I HA -0.333 3.835 4.170 -0.003 0.000 0.242 286 I C 2.502 178.529 176.117 -0.151 0.000 1.088 286 I CA 1.177 62.427 61.300 -0.083 0.000 1.357 286 I CB -0.525 37.442 38.000 -0.055 0.000 1.051 286 I HN 0.370 nan 8.210 nan 0.000 0.409 287 C N -0.168 118.968 119.300 -0.274 0.000 2.413 287 C HA -0.231 4.228 4.460 -0.003 0.000 0.276 287 C C 2.814 177.692 174.990 -0.187 0.000 1.248 287 C CA 1.348 60.218 59.018 -0.247 0.000 1.742 287 C CB -1.390 26.185 27.740 -0.276 0.000 2.017 287 C HN 0.555 nan 8.230 nan 0.000 0.481 288 H N 1.521 120.426 119.070 -0.275 0.000 2.319 288 H HA -0.169 4.385 4.556 -0.002 0.000 0.297 288 H C 2.350 177.606 175.328 -0.120 0.000 1.097 288 H CA 2.710 58.634 56.048 -0.205 0.000 1.285 288 H CB -0.313 29.348 29.762 -0.170 0.000 1.368 288 H HN 0.564 nan 8.280 nan 0.000 0.495 289 T N -1.608 112.912 114.554 -0.057 0.000 2.929 289 T HA -0.113 4.235 4.350 -0.003 0.000 0.271 289 T C 1.958 176.583 174.700 -0.125 0.000 1.085 289 T CA 1.349 63.403 62.100 -0.076 0.000 1.125 289 T CB -0.414 68.447 68.868 -0.010 0.000 0.874 289 T HN 0.348 nan 8.240 nan 0.000 0.494 290 L N 0.502 121.637 121.223 -0.147 0.000 2.591 290 L HA 0.342 4.680 4.340 -0.003 0.000 0.228 290 L C 2.063 178.860 176.870 -0.122 0.000 1.133 290 L CA 0.481 55.239 54.840 -0.137 0.000 0.880 290 L CB -0.427 41.522 42.059 -0.183 0.000 1.033 290 L HN 0.634 nan 8.230 nan 0.000 0.450 291 G N -0.052 108.638 108.800 -0.183 0.000 2.157 291 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.248 291 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.248 291 G C 0.181 174.998 174.900 -0.139 0.000 0.979 291 G CA -0.012 44.984 45.100 -0.174 0.000 0.650 291 G HN 0.097 nan 8.290 nan 0.000 0.529 292 V N 1.819 121.650 119.914 -0.139 0.000 2.339 292 V HA 0.619 4.738 4.120 -0.003 0.000 0.261 292 V C 0.730 176.744 176.094 -0.133 0.000 1.058 292 V CA -0.045 62.196 62.300 -0.098 0.000 0.897 292 V CB 0.482 32.261 31.823 -0.072 0.000 1.052 292 V HN 0.468 nan 8.190 nan 0.000 0.480 293 R N 3.737 124.185 120.500 -0.088 0.000 2.855 293 R HA 0.642 4.980 4.340 -0.003 0.000 0.266 293 R C -2.588 173.713 176.300 0.001 0.000 1.034 293 R CA -1.802 54.262 56.100 -0.059 0.000 0.944 293 R CB 0.942 31.230 30.300 -0.020 0.000 1.219 293 R HN 0.369 nan 8.270 nan 0.000 0.474 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.145 63.100 0.074 0.000 0.800 294 P CB 0.000 31.771 31.700 0.118 0.000 0.726