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 1r4q_1_L DATA FIRST_RESID 1 DATA SEQUENCE KEFTLDFSTA KTYVDSLNVI RSAIGTPLQT ISSGGTSLLM IDSGTGDNLF DATA SEQUENCE AVDVRGIDPE EGRFNNLRLI VERNNLYVTG FVNRTNNVFY RFADFSHVTF DATA SEQUENCE PGTTAVTLSG DSSYTTLQRV AGISRTGMQI NRHSLTTSYL DLMSHSGTSL DATA SEQUENCE TQSVARAMLR FVTVTAEALR FRQIQRGFRT TLDDLSGRSY VMTAEDVDLT DATA SEQUENCE LNWGRLSSVL PDYHGQDSVR VGRISFGSIN AILGSVALIL NcHXXXXXXX DATA SEQUENCE XXXXXXFPSM cPADGRVRGI THNKILWDSS TLGAILMRRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.041 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 2 E N 0.024 120.079 120.200 -0.242 0.000 2.321 2 E HA 0.467 4.794 4.350 -0.039 0.000 0.281 2 E C -1.218 175.111 176.600 -0.451 0.000 0.910 2 E CA -0.816 55.500 56.400 -0.140 0.000 0.770 2 E CB 1.321 31.012 29.700 -0.016 0.000 1.225 2 E HN -0.102 nan 8.360 nan 0.000 0.417 3 F N 0.684 120.656 119.950 0.037 0.000 2.563 3 F HA 0.454 4.959 4.527 -0.038 0.000 0.316 3 F C 0.167 175.990 175.800 0.039 0.000 1.076 3 F CA -0.592 57.403 58.000 -0.009 0.000 0.921 3 F CB 2.689 41.636 39.000 -0.088 0.000 1.209 3 F HN 0.321 nan 8.300 nan 0.000 0.462 4 T N 2.958 117.646 114.554 0.222 0.000 2.928 4 T HA 0.558 4.885 4.350 -0.039 0.000 0.284 4 T C -1.268 173.524 174.700 0.154 0.000 1.008 4 T CA -0.398 61.802 62.100 0.168 0.000 1.057 4 T CB 1.383 70.323 68.868 0.120 0.000 1.018 4 T HN 0.384 nan 8.240 nan 0.000 0.493 5 L N 3.088 124.408 121.223 0.162 0.000 2.454 5 L HA 0.376 4.692 4.340 -0.039 0.000 0.258 5 L C -0.889 176.051 176.870 0.116 0.000 1.025 5 L CA -0.535 54.363 54.840 0.097 0.000 0.901 5 L CB 0.943 43.080 42.059 0.131 0.000 1.210 5 L HN 0.496 nan 8.230 nan 0.000 0.457 6 D N 3.025 123.470 120.400 0.075 0.000 2.338 6 D HA 0.107 4.724 4.640 -0.039 0.000 0.255 6 D C 0.163 176.526 176.300 0.105 0.000 1.237 6 D CA 0.131 54.212 54.000 0.135 0.000 0.883 6 D CB 0.518 41.374 40.800 0.094 0.000 1.087 6 D HN 0.359 nan 8.370 nan 0.000 0.485 7 F N 1.677 121.698 119.950 0.118 0.000 2.660 7 F HA 0.092 4.596 4.527 -0.039 0.000 0.297 7 F C 2.165 177.968 175.800 0.004 0.000 1.132 7 F CA -0.387 57.647 58.000 0.056 0.000 1.372 7 F CB 0.044 39.050 39.000 0.009 0.000 1.003 7 F HN 0.217 nan 8.300 nan 0.000 0.524 8 S N -0.289 115.514 115.700 0.171 0.000 2.378 8 S HA -0.139 4.308 4.470 -0.039 0.000 0.221 8 S C 1.167 175.799 174.600 0.053 0.000 1.037 8 S CA 1.876 60.127 58.200 0.086 0.000 1.069 8 S CB -0.529 62.710 63.200 0.066 0.000 1.006 8 S HN 0.486 nan 8.310 nan 0.000 0.423 9 T N -2.074 112.512 114.554 0.053 0.000 2.907 9 T HA 0.760 5.087 4.350 -0.039 0.000 0.292 9 T C 0.791 175.519 174.700 0.046 0.000 1.043 9 T CA -0.328 61.788 62.100 0.027 0.000 1.003 9 T CB 1.851 70.729 68.868 0.016 0.000 1.084 9 T HN 0.143 nan 8.240 nan 0.000 0.483 10 A N 1.392 124.223 122.820 0.019 0.000 2.093 10 A HA -0.155 4.141 4.320 -0.039 0.000 0.222 10 A C 2.150 179.779 177.584 0.075 0.000 1.162 10 A CA 2.408 54.478 52.037 0.054 0.000 0.655 10 A CB -0.901 18.098 19.000 -0.001 0.000 0.805 10 A HN 0.971 nan 8.150 nan 0.000 0.461 11 K N -0.125 120.298 120.400 0.037 0.000 2.005 11 K HA -0.101 4.196 4.320 -0.039 0.000 0.206 11 K C 2.117 178.729 176.600 0.019 0.000 1.044 11 K CA 2.228 58.525 56.287 0.016 0.000 0.942 11 K CB -0.861 31.641 32.500 0.004 0.000 0.727 11 K HN 0.448 nan 8.250 nan 0.000 0.439 12 T N -0.849 113.727 114.554 0.036 0.000 2.624 12 T HA -0.291 4.036 4.350 -0.039 0.000 0.268 12 T C 1.903 176.626 174.700 0.038 0.000 1.041 12 T CA 1.594 63.715 62.100 0.036 0.000 1.159 12 T CB -1.085 67.817 68.868 0.056 0.000 0.863 12 T HN 0.335 nan 8.240 nan 0.000 0.434 13 Y N 2.573 122.814 120.300 -0.098 0.000 2.040 13 Y HA -0.182 4.344 4.550 -0.039 0.000 0.275 13 Y C 2.484 178.302 175.900 -0.137 0.000 1.171 13 Y CA 1.156 59.148 58.100 -0.179 0.000 1.123 13 Y CB -0.936 37.438 38.460 -0.144 0.000 0.963 13 Y HN 0.112 nan 8.280 nan 0.000 0.493 14 V N 0.918 120.696 119.914 -0.227 0.000 2.759 14 V HA -0.247 3.849 4.120 -0.039 0.000 0.256 14 V C 1.930 177.888 176.094 -0.227 0.000 1.080 14 V CA 2.087 64.192 62.300 -0.325 0.000 1.101 14 V CB -0.586 31.142 31.823 -0.159 0.000 0.698 14 V HN 0.470 nan 8.190 nan 0.000 0.477 15 D N -0.340 119.976 120.400 -0.140 0.000 2.213 15 D HA -0.055 4.562 4.640 -0.039 0.000 0.205 15 D C 2.325 178.555 176.300 -0.116 0.000 0.961 15 D CA 1.170 55.108 54.000 -0.104 0.000 0.853 15 D CB 0.178 40.946 40.800 -0.054 0.000 0.967 15 D HN 0.409 nan 8.370 nan 0.000 0.496 16 S N 1.183 116.806 115.700 -0.128 0.000 2.345 16 S HA -0.068 4.379 4.470 -0.039 0.000 0.220 16 S C 2.303 176.791 174.600 -0.187 0.000 1.031 16 S CA 0.518 58.651 58.200 -0.112 0.000 0.996 16 S CB -0.308 62.841 63.200 -0.086 0.000 0.882 16 S HN 0.211 nan 8.310 nan 0.000 0.445 17 L N 1.915 122.967 121.223 -0.286 0.000 1.990 17 L HA -0.224 4.093 4.340 -0.039 0.000 0.213 17 L C 2.403 179.121 176.870 -0.255 0.000 1.072 17 L CA 1.272 55.927 54.840 -0.308 0.000 0.755 17 L CB -0.882 40.923 42.059 -0.425 0.000 0.889 17 L HN 0.304 nan 8.230 nan 0.000 0.432 18 N N -0.189 118.378 118.700 -0.222 0.000 2.104 18 N HA -0.163 4.554 4.740 -0.039 0.000 0.190 18 N C 1.849 177.257 175.510 -0.171 0.000 1.024 18 N CA 1.395 54.339 53.050 -0.177 0.000 0.853 18 N CB -0.503 37.900 38.487 -0.140 0.000 1.008 18 N HN 0.129 nan 8.380 nan 0.000 0.424 19 V N 1.849 121.670 119.914 -0.156 0.000 2.287 19 V HA -0.214 3.883 4.120 -0.039 0.000 0.248 19 V C 2.342 178.272 176.094 -0.273 0.000 1.053 19 V CA 1.300 63.520 62.300 -0.134 0.000 1.027 19 V CB -0.407 31.387 31.823 -0.048 0.000 0.646 19 V HN 0.233 nan 8.190 nan 0.000 0.447 20 I N -0.596 119.705 120.570 -0.448 0.000 2.113 20 I HA -0.275 3.872 4.170 -0.039 0.000 0.238 20 I C 2.790 178.584 176.117 -0.538 0.000 1.070 20 I CA 1.751 62.553 61.300 -0.831 0.000 1.332 20 I CB -0.434 37.151 38.000 -0.691 0.000 1.044 20 I HN 0.193 nan 8.210 nan 0.000 0.402 21 R N 0.435 120.733 120.500 -0.336 0.000 2.113 21 R HA -0.183 4.134 4.340 -0.039 0.000 0.244 21 R C 2.396 178.583 176.300 -0.188 0.000 1.142 21 R CA 2.038 58.001 56.100 -0.228 0.000 0.953 21 R CB -0.477 29.715 30.300 -0.180 0.000 0.860 21 R HN 0.324 nan 8.270 nan 0.000 0.438 22 S N 0.318 115.912 115.700 -0.176 0.000 2.419 22 S HA -0.112 4.335 4.470 -0.039 0.000 0.233 22 S C 1.943 176.476 174.600 -0.111 0.000 1.016 22 S CA 1.058 59.186 58.200 -0.120 0.000 0.974 22 S CB -0.042 63.102 63.200 -0.094 0.000 0.786 22 S HN 0.487 nan 8.310 nan 0.000 0.492 23 A N 1.974 124.690 122.820 -0.174 0.000 1.874 23 A HA 0.121 4.418 4.320 -0.039 0.000 0.214 23 A C 1.949 179.474 177.584 -0.098 0.000 1.189 23 A CA 1.080 53.048 52.037 -0.116 0.000 0.615 23 A CB -0.536 18.369 19.000 -0.158 0.000 0.830 23 A HN 0.638 nan 8.150 nan 0.000 0.443 24 I N -3.330 117.141 120.570 -0.165 0.000 3.861 24 I HA 0.505 4.651 4.170 -0.039 0.000 0.329 24 I C 0.633 176.722 176.117 -0.046 0.000 1.321 24 I CA 0.060 61.311 61.300 -0.082 0.000 1.126 24 I CB 0.067 38.017 38.000 -0.083 0.000 1.018 24 I HN 0.124 nan 8.210 nan 0.000 0.407 25 G N 0.624 109.387 108.800 -0.061 0.000 2.574 25 G HA2 0.690 4.627 3.960 -0.039 0.000 0.299 25 G HA3 0.690 4.627 3.960 -0.039 0.000 0.299 25 G C -0.910 173.969 174.900 -0.035 0.000 1.298 25 G CA -0.451 44.624 45.100 -0.043 0.000 0.952 25 G HN 0.194 nan 8.290 nan 0.000 0.477 26 T N 0.048 114.586 114.554 -0.026 0.000 2.907 26 T HA 0.799 5.126 4.350 -0.039 0.000 0.292 26 T C -2.958 171.726 174.700 -0.027 0.000 1.043 26 T CA -1.811 60.275 62.100 -0.022 0.000 1.003 26 T CB 2.928 71.789 68.868 -0.011 0.000 1.084 26 T HN 0.457 nan 8.240 nan 0.000 0.483 27 P HA 0.416 nan 4.420 nan 0.000 0.282 27 P C -0.904 176.381 177.300 -0.025 0.000 1.259 27 P CA -0.811 62.270 63.100 -0.032 0.000 0.826 27 P CB 1.278 32.958 31.700 -0.032 0.000 1.064 28 L N 3.370 124.574 121.223 -0.032 0.000 2.287 28 L HA 0.138 4.455 4.340 -0.039 0.000 0.280 28 L C 1.913 178.771 176.870 -0.021 0.000 1.055 28 L CA -0.430 54.395 54.840 -0.025 0.000 0.863 28 L CB 0.792 42.826 42.059 -0.040 0.000 1.245 28 L HN 0.326 nan 8.230 nan 0.000 0.432 29 Q N 0.869 120.667 119.800 -0.005 0.000 2.325 29 Q HA -0.181 4.136 4.340 -0.039 0.000 0.211 29 Q C 1.491 177.499 176.000 0.013 0.000 0.988 29 Q CA 1.789 57.594 55.803 0.003 0.000 0.887 29 Q CB -0.154 28.592 28.738 0.014 0.000 0.915 29 Q HN 0.706 nan 8.270 nan 0.000 0.440 30 T N 0.657 115.223 114.554 0.019 0.000 2.894 30 T HA 0.082 4.409 4.350 -0.039 0.000 0.258 30 T C 1.188 175.905 174.700 0.029 0.000 1.043 30 T CA 0.371 62.497 62.100 0.043 0.000 1.141 30 T CB 0.163 69.059 68.868 0.046 0.000 0.873 30 T HN 0.151 nan 8.240 nan 0.000 0.449 31 I N 2.423 122.971 120.570 -0.036 0.000 2.276 31 I HA 0.376 4.523 4.170 -0.039 0.000 0.290 31 I C 0.051 176.110 176.117 -0.097 0.000 1.109 31 I CA -0.318 60.911 61.300 -0.119 0.000 1.229 31 I CB 0.369 38.235 38.000 -0.224 0.000 1.452 31 I HN 0.087 nan 8.210 nan 0.000 0.497 32 S N 4.326 119.987 115.700 -0.064 0.000 2.627 32 S HA 0.814 5.261 4.470 -0.039 0.000 0.283 32 S C -0.896 173.674 174.600 -0.049 0.000 1.127 32 S CA -0.419 57.748 58.200 -0.054 0.000 0.863 32 S CB 2.207 65.390 63.200 -0.028 0.000 1.121 32 S HN 0.494 nan 8.310 nan 0.000 0.479 33 S N 0.505 116.178 115.700 -0.046 0.000 2.675 33 S HA 0.483 4.929 4.470 -0.039 0.000 0.297 33 S C 0.041 174.620 174.600 -0.036 0.000 1.035 33 S CA 0.262 58.440 58.200 -0.037 0.000 0.852 33 S CB 0.316 63.487 63.200 -0.049 0.000 1.051 33 S HN 2.400 nan 8.310 nan 0.000 0.451 34 G N 2.310 111.094 108.800 -0.026 0.000 2.424 34 G HA2 0.098 4.034 3.960 -0.039 0.000 0.290 34 G HA3 0.098 4.034 3.960 -0.039 0.000 0.290 34 G C 1.609 176.491 174.900 -0.029 0.000 0.912 34 G CA 1.542 46.627 45.100 -0.025 0.000 1.142 34 G HN 2.348 nan 8.290 nan 0.000 0.501 35 G N -1.620 107.163 108.800 -0.028 0.000 2.257 35 G HA2 -0.210 3.727 3.960 -0.039 0.000 0.267 35 G HA3 -0.210 3.727 3.960 -0.039 0.000 0.267 35 G C 0.514 175.391 174.900 -0.039 0.000 0.984 35 G CA 1.129 46.211 45.100 -0.031 0.000 0.626 35 G HN 1.704 nan 8.290 nan 0.000 0.540 36 T N 1.679 116.205 114.554 -0.046 0.000 2.781 36 T HA 0.615 4.941 4.350 -0.039 0.000 0.305 36 T C 0.017 174.678 174.700 -0.065 0.000 1.001 36 T CA 0.125 62.191 62.100 -0.058 0.000 0.950 36 T CB 1.652 70.482 68.868 -0.063 0.000 0.955 36 T HN 0.221 nan 8.240 nan 0.000 0.471 37 S N 2.696 118.357 115.700 -0.064 0.000 2.525 37 S HA 0.521 4.968 4.470 -0.039 0.000 0.290 37 S C -0.009 174.543 174.600 -0.080 0.000 1.152 37 S CA -0.833 57.326 58.200 -0.068 0.000 1.072 37 S CB 0.952 64.121 63.200 -0.052 0.000 1.027 37 S HN 0.686 nan 8.310 nan 0.000 0.500 38 L N 4.145 125.311 121.223 -0.094 0.000 2.456 38 L HA 0.391 4.708 4.340 -0.039 0.000 0.272 38 L C -1.145 175.681 176.870 -0.074 0.000 1.189 38 L CA 0.540 55.321 54.840 -0.098 0.000 0.846 38 L CB 0.023 42.009 42.059 -0.123 0.000 1.111 38 L HN 0.543 nan 8.230 nan 0.000 0.475 39 L N 5.527 126.711 121.223 -0.066 0.000 2.330 39 L HA 0.590 4.907 4.340 -0.039 0.000 0.271 39 L C -0.215 176.633 176.870 -0.037 0.000 1.013 39 L CA -0.543 54.266 54.840 -0.052 0.000 0.816 39 L CB 1.686 43.710 42.059 -0.059 0.000 1.287 39 L HN 0.729 nan 8.230 nan 0.000 0.435 40 M N 2.357 121.939 119.600 -0.030 0.000 2.383 40 M HA 0.517 4.973 4.480 -0.039 0.000 0.325 40 M C -1.027 175.267 176.300 -0.011 0.000 1.092 40 M CA -0.582 54.703 55.300 -0.025 0.000 0.961 40 M CB 1.859 34.441 32.600 -0.030 0.000 1.672 40 M HN 0.471 nan 8.290 nan 0.000 0.438 41 I N 3.863 124.435 120.570 0.002 0.000 2.578 41 I HA -0.021 4.126 4.170 -0.039 0.000 0.286 41 I C 0.001 176.127 176.117 0.015 0.000 1.126 41 I CA 0.061 61.373 61.300 0.021 0.000 1.380 41 I CB 0.116 38.150 38.000 0.056 0.000 1.408 41 I HN 0.667 nan 8.210 nan 0.000 0.532 42 D N 5.308 125.718 120.400 0.015 0.000 2.389 42 D HA -0.111 4.506 4.640 -0.039 0.000 0.278 42 D C 0.848 177.169 176.300 0.035 0.000 1.398 42 D CA 0.426 54.438 54.000 0.020 0.000 1.090 42 D CB 0.545 41.354 40.800 0.016 0.000 1.108 42 D HN 0.419 nan 8.370 nan 0.000 0.532 43 S N 2.164 117.887 115.700 0.039 0.000 2.582 43 S HA 0.254 4.701 4.470 -0.039 0.000 0.234 43 S C 1.650 176.285 174.600 0.058 0.000 0.961 43 S CA 0.028 58.259 58.200 0.052 0.000 0.953 43 S CB -0.107 63.123 63.200 0.051 0.000 0.800 43 S HN 0.560 nan 8.310 nan 0.000 0.471 44 G N 0.915 109.743 108.800 0.047 0.000 2.424 44 G HA2 -0.085 3.852 3.960 -0.039 0.000 0.214 44 G HA3 -0.085 3.852 3.960 -0.039 0.000 0.214 44 G C 0.854 175.780 174.900 0.044 0.000 1.202 44 G CA 0.932 46.056 45.100 0.041 0.000 0.793 44 G HN 0.536 nan 8.290 nan 0.000 0.534 45 T N 1.236 115.817 114.554 0.045 0.000 3.859 45 T HA 0.434 4.761 4.350 -0.039 0.000 0.251 45 T C 1.428 176.164 174.700 0.060 0.000 1.079 45 T CA 1.101 63.230 62.100 0.047 0.000 1.151 45 T CB -1.272 67.622 68.868 0.044 0.000 1.173 45 T HN 0.990 nan 8.240 nan 0.000 0.885 46 G N 4.086 112.924 108.800 0.063 0.000 2.672 46 G HA2 -0.281 3.656 3.960 -0.039 0.000 0.324 46 G HA3 -0.281 3.656 3.960 -0.039 0.000 0.324 46 G C -0.222 174.732 174.900 0.091 0.000 1.286 46 G CA 0.631 45.778 45.100 0.077 0.000 1.004 46 G HN 0.934 nan 8.290 nan 0.000 0.548 47 D N -0.641 119.820 120.400 0.101 0.000 2.747 47 D HA 0.491 5.108 4.640 -0.039 0.000 0.218 47 D C -0.705 175.660 176.300 0.108 0.000 1.230 47 D CA 0.256 54.316 54.000 0.101 0.000 0.774 47 D CB 0.679 41.549 40.800 0.116 0.000 1.667 47 D HN 1.023 nan 8.370 nan 0.000 0.499 48 N N 1.420 120.178 118.700 0.096 0.000 2.853 48 N HA 0.610 5.327 4.740 -0.039 0.000 0.258 48 N C -1.450 174.109 175.510 0.081 0.000 1.444 48 N CA -0.784 52.335 53.050 0.115 0.000 0.837 48 N CB 0.804 39.379 38.487 0.146 0.000 1.489 48 N HN 0.286 nan 8.380 nan 0.000 0.529 49 L N -0.246 121.053 121.223 0.127 0.000 2.360 49 L HA 0.716 5.033 4.340 -0.039 0.000 0.271 49 L C -0.856 176.173 176.870 0.265 0.000 1.057 49 L CA -1.017 53.864 54.840 0.069 0.000 0.803 49 L CB 0.602 42.764 42.059 0.172 0.000 1.207 49 L HN 0.727 nan 8.230 nan 0.000 0.445 50 F N 0.210 120.231 119.950 0.119 0.000 2.601 50 F HA 0.873 5.377 4.527 -0.039 0.000 0.309 50 F C -0.637 175.170 175.800 0.011 0.000 1.089 50 F CA -1.394 56.704 58.000 0.163 0.000 0.940 50 F CB 1.130 40.264 39.000 0.222 0.000 1.273 50 F HN 0.424 nan 8.300 nan 0.000 0.450 51 A N 1.907 124.925 122.820 0.329 0.000 2.306 51 A HA 0.764 5.061 4.320 -0.039 0.000 0.314 51 A C -1.238 176.506 177.584 0.266 0.000 1.164 51 A CA -0.772 51.296 52.037 0.052 0.000 0.822 51 A CB 1.162 20.146 19.000 -0.027 0.000 1.130 51 A HN 0.861 nan 8.150 nan 0.000 0.496 52 V N 3.668 123.687 119.914 0.176 0.000 2.349 52 V HA 0.215 4.311 4.120 -0.039 0.000 0.284 52 V C -0.788 175.405 176.094 0.165 0.000 1.014 52 V CA -0.788 61.659 62.300 0.246 0.000 0.826 52 V CB 1.356 33.347 31.823 0.279 0.000 1.009 52 V HN 0.888 nan 8.190 nan 0.000 0.431 53 D N 3.788 124.289 120.400 0.168 0.000 2.317 53 D HA 0.177 4.794 4.640 -0.039 0.000 0.252 53 D C -0.059 176.368 176.300 0.212 0.000 1.174 53 D CA -0.049 54.043 54.000 0.154 0.000 0.866 53 D CB 2.481 43.359 40.800 0.131 0.000 1.127 53 D HN 0.236 nan 8.370 nan 0.000 0.467 54 V N 5.165 125.218 119.914 0.233 0.000 2.397 54 V HA 0.063 4.159 4.120 -0.039 0.000 0.262 54 V C 0.756 177.033 176.094 0.305 0.000 1.047 54 V CA 0.101 62.612 62.300 0.352 0.000 1.003 54 V CB -0.043 31.964 31.823 0.307 0.000 1.037 54 V HN 0.280 nan 8.190 nan 0.000 0.480 55 R N 3.243 123.950 120.500 0.344 0.000 2.778 55 R HA 0.603 4.920 4.340 -0.039 0.000 0.277 55 R C 0.974 177.448 176.300 0.290 0.000 0.977 55 R CA -0.080 56.169 56.100 0.247 0.000 0.950 55 R CB 1.769 32.181 30.300 0.187 0.000 1.165 55 R HN 0.858 nan 8.270 nan 0.000 0.474 56 G N 1.123 110.020 108.800 0.162 0.000 2.143 56 G HA2 -0.246 3.691 3.960 -0.039 0.000 0.248 56 G HA3 -0.246 3.691 3.960 -0.039 0.000 0.248 56 G C 0.509 175.438 174.900 0.048 0.000 0.991 56 G CA 0.124 45.300 45.100 0.128 0.000 0.689 56 G HN 0.490 nan 8.290 nan 0.000 0.522 57 I N 0.532 121.054 120.570 -0.081 0.000 3.001 57 I HA 0.192 4.339 4.170 -0.039 0.000 0.268 57 I C 0.856 176.758 176.117 -0.358 0.000 1.267 57 I CA 0.823 61.961 61.300 -0.270 0.000 1.472 57 I CB 0.149 37.920 38.000 -0.381 0.000 1.089 57 I HN 0.194 nan 8.210 nan 0.000 0.468 58 D N -0.361 119.865 120.400 -0.290 0.000 2.381 58 D HA 0.205 4.822 4.640 -0.039 0.000 0.245 58 D C -1.828 174.413 176.300 -0.099 0.000 1.297 58 D CA -1.150 52.679 54.000 -0.285 0.000 0.931 58 D CB 1.516 42.047 40.800 -0.447 0.000 1.334 58 D HN -0.081 nan 8.370 nan 0.000 0.535 59 P HA -0.102 nan 4.420 nan 0.000 0.230 59 P C 0.810 178.108 177.300 -0.003 0.000 1.158 59 P CA 0.705 63.798 63.100 -0.012 0.000 0.769 59 P CB 0.593 32.289 31.700 -0.006 0.000 0.807 60 E N 1.722 121.916 120.200 -0.011 0.000 2.057 60 E HA -0.056 4.271 4.350 -0.039 0.000 0.190 60 E C 0.537 177.151 176.600 0.023 0.000 0.969 60 E CA 0.814 57.218 56.400 0.005 0.000 0.812 60 E CB -0.722 28.980 29.700 0.002 0.000 0.777 60 E HN 0.422 nan 8.360 nan 0.000 0.455 61 E N 0.709 120.931 120.200 0.037 0.000 2.176 61 E HA 0.576 4.902 4.350 -0.039 0.000 0.267 61 E C -0.074 176.580 176.600 0.090 0.000 0.893 61 E CA -0.691 55.748 56.400 0.064 0.000 0.761 61 E CB 1.611 31.360 29.700 0.081 0.000 1.133 61 E HN 0.162 nan 8.360 nan 0.000 0.409 62 G N 3.049 111.897 108.800 0.079 0.000 3.180 62 G HA2 -0.079 3.858 3.960 -0.039 0.000 0.252 62 G HA3 -0.079 3.858 3.960 -0.039 0.000 0.252 62 G C 0.588 175.557 174.900 0.115 0.000 0.871 62 G CA -0.269 44.886 45.100 0.091 0.000 1.979 62 G HN 0.468 nan 8.290 nan 0.000 0.624 63 R N -0.201 120.418 120.500 0.198 0.000 2.210 63 R HA 0.095 4.412 4.340 -0.039 0.000 0.203 63 R C -0.113 176.182 176.300 -0.008 0.000 1.010 63 R CA 0.421 56.601 56.100 0.133 0.000 1.008 63 R CB 0.272 30.662 30.300 0.150 0.000 0.923 63 R HN 0.403 nan 8.270 nan 0.000 0.469 64 F N 0.656 120.493 119.950 -0.188 0.000 2.438 64 F HA 0.333 4.837 4.527 -0.039 0.000 0.315 64 F C 0.223 175.825 175.800 -0.332 0.000 1.258 64 F CA -1.030 56.658 58.000 -0.519 0.000 1.180 64 F CB 0.271 38.698 39.000 -0.955 0.000 1.412 64 F HN -0.190 nan 8.300 nan 0.000 0.544 65 N N 0.753 119.522 118.700 0.116 0.000 2.351 65 N HA 0.122 4.838 4.740 -0.039 0.000 0.254 65 N C 0.238 175.883 175.510 0.224 0.000 1.241 65 N CA 0.094 53.243 53.050 0.164 0.000 0.883 65 N CB 0.155 38.714 38.487 0.121 0.000 1.202 65 N HN 0.468 nan 8.380 nan 0.000 0.512 66 N N 0.145 119.061 118.700 0.360 0.000 2.214 66 N HA 0.087 4.804 4.740 -0.039 0.000 0.214 66 N C -0.450 175.173 175.510 0.189 0.000 1.132 66 N CA -0.228 52.967 53.050 0.243 0.000 0.856 66 N CB 0.921 39.521 38.487 0.189 0.000 1.020 66 N HN 0.022 nan 8.380 nan 0.000 0.509 67 L N 1.410 122.807 121.223 0.290 0.000 2.312 67 L HA 0.405 4.722 4.340 -0.039 0.000 0.281 67 L C -0.285 176.627 176.870 0.070 0.000 1.070 67 L CA -0.198 54.697 54.840 0.091 0.000 0.805 67 L CB 0.693 42.790 42.059 0.062 0.000 1.174 67 L HN -0.043 nan 8.230 nan 0.000 0.434 68 R N 4.815 125.326 120.500 0.018 0.000 2.522 68 R HA 0.572 4.889 4.340 -0.039 0.000 0.283 68 R C -1.922 174.346 176.300 -0.052 0.000 1.074 68 R CA -0.588 55.510 56.100 -0.003 0.000 0.925 68 R CB 1.147 31.438 30.300 -0.014 0.000 1.205 68 R HN 0.715 nan 8.270 nan 0.000 0.436 69 L N 5.243 126.428 121.223 -0.064 0.000 2.317 69 L HA 0.519 4.836 4.340 -0.039 0.000 0.281 69 L C -0.253 176.475 176.870 -0.237 0.000 1.024 69 L CA -1.150 53.640 54.840 -0.084 0.000 0.810 69 L CB 1.734 43.791 42.059 -0.004 0.000 1.240 69 L HN 0.472 nan 8.230 nan 0.000 0.427 70 I N 3.987 124.340 120.570 -0.362 0.000 2.315 70 I HA 0.359 4.505 4.170 -0.039 0.000 0.291 70 I C 0.070 175.942 176.117 -0.409 0.000 1.006 70 I CA -0.357 60.588 61.300 -0.591 0.000 1.265 70 I CB 1.472 38.952 38.000 -0.867 0.000 1.387 70 I HN 0.188 nan 8.210 nan 0.000 0.475 71 V N 5.907 125.482 119.914 -0.564 0.000 2.680 71 V HA 0.346 4.443 4.120 -0.039 0.000 0.309 71 V C 0.179 175.791 176.094 -0.803 0.000 1.052 71 V CA -0.839 61.065 62.300 -0.660 0.000 0.908 71 V CB 2.646 33.994 31.823 -0.792 0.000 1.001 71 V HN 0.664 nan 8.190 nan 0.000 0.431 72 E N 3.847 123.704 120.200 -0.573 0.000 2.227 72 E HA 0.275 4.602 4.350 -0.039 0.000 0.282 72 E C 0.744 177.126 176.600 -0.363 0.000 1.015 72 E CA -0.419 55.653 56.400 -0.547 0.000 0.823 72 E CB 1.409 30.624 29.700 -0.808 0.000 1.081 72 E HN 0.634 nan 8.360 nan 0.000 0.396 73 R N 3.966 124.357 120.500 -0.182 0.000 2.070 73 R HA -0.163 4.154 4.340 -0.039 0.000 0.233 73 R C 1.290 177.620 176.300 0.049 0.000 1.137 73 R CA 1.805 57.952 56.100 0.078 0.000 0.945 73 R CB -0.044 30.382 30.300 0.210 0.000 0.845 73 R HN 0.486 nan 8.270 nan 0.000 0.430 74 N N 0.597 119.302 118.700 0.007 0.000 2.149 74 N HA -0.136 4.581 4.740 -0.039 0.000 0.188 74 N C 0.681 176.216 175.510 0.041 0.000 1.019 74 N CA 1.452 54.523 53.050 0.036 0.000 0.857 74 N CB -0.126 38.392 38.487 0.052 0.000 0.997 74 N HN 0.390 nan 8.380 nan 0.000 0.426 75 N N -0.304 118.387 118.700 -0.015 0.000 2.159 75 N HA 0.186 4.903 4.740 -0.039 0.000 0.217 75 N C -0.403 175.048 175.510 -0.099 0.000 1.223 75 N CA -0.043 52.987 53.050 -0.034 0.000 0.896 75 N CB 1.540 39.831 38.487 -0.326 0.000 1.064 75 N HN 0.039 nan 8.380 nan 0.000 0.518 76 L N 1.656 122.816 121.223 -0.106 0.000 3.597 76 L HA -0.258 4.059 4.340 -0.039 0.000 0.440 76 L C -0.915 175.852 176.870 -0.172 0.000 1.277 76 L CA 0.427 55.178 54.840 -0.148 0.000 0.852 76 L CB -1.786 40.179 42.059 -0.157 0.000 1.708 76 L HN 0.188 nan 8.230 nan 0.000 0.885 77 Y N -0.669 119.536 120.300 -0.158 0.000 2.346 77 Y HA 0.317 4.845 4.550 -0.038 0.000 0.330 77 Y C 0.756 176.553 175.900 -0.171 0.000 1.178 77 Y CA -0.178 57.854 58.100 -0.112 0.000 1.331 77 Y CB 1.081 39.464 38.460 -0.128 0.000 1.253 77 Y HN -0.107 nan 8.280 nan 0.000 0.529 78 V N 4.261 124.262 119.914 0.146 0.000 2.320 78 V HA 0.052 4.149 4.120 -0.039 0.000 0.265 78 V C 0.890 177.127 176.094 0.238 0.000 1.048 78 V CA 0.084 62.454 62.300 0.117 0.000 0.865 78 V CB 0.549 32.477 31.823 0.176 0.000 1.043 78 V HN 1.053 nan 8.190 nan 0.000 0.474 79 T N 1.426 116.008 114.554 0.046 0.000 2.904 79 T HA 0.322 4.649 4.350 -0.039 0.000 0.267 79 T C 0.876 175.812 174.700 0.394 0.000 1.059 79 T CA 0.817 62.978 62.100 0.103 0.000 1.137 79 T CB 0.287 69.085 68.868 -0.116 0.000 0.879 79 T HN 1.089 nan 8.240 nan 0.000 0.467 80 G N 0.803 109.773 108.800 0.282 0.000 2.317 80 G HA2 0.425 4.362 3.960 -0.039 0.000 0.293 80 G HA3 0.425 4.362 3.960 -0.039 0.000 0.293 80 G C -1.840 173.175 174.900 0.192 0.000 1.287 80 G CA -0.698 44.488 45.100 0.143 0.000 0.850 80 G HN 0.620 nan 8.290 nan 0.000 0.515 81 F N -0.758 119.250 119.950 0.097 0.000 2.551 81 F HA 0.847 5.351 4.527 -0.039 0.000 0.316 81 F C -0.524 175.342 175.800 0.111 0.000 1.089 81 F CA -1.564 56.437 58.000 0.001 0.000 0.915 81 F CB 2.077 41.026 39.000 -0.086 0.000 1.186 81 F HN 0.356 nan 8.300 nan 0.000 0.456 82 V N 2.877 122.855 119.914 0.107 0.000 2.427 82 V HA 0.255 4.352 4.120 -0.039 0.000 0.286 82 V C -0.333 175.885 176.094 0.206 0.000 1.034 82 V CA -0.711 61.636 62.300 0.079 0.000 0.893 82 V CB 1.380 33.150 31.823 -0.087 0.000 0.982 82 V HN 0.843 nan 8.190 nan 0.000 0.452 83 N N 5.041 123.901 118.700 0.266 0.000 2.767 83 N HA 0.152 4.869 4.740 -0.039 0.000 0.238 83 N C 1.269 176.861 175.510 0.137 0.000 1.083 83 N CA -0.356 52.832 53.050 0.230 0.000 0.964 83 N CB 0.403 39.088 38.487 0.330 0.000 1.252 83 N HN 0.481 nan 8.380 nan 0.000 0.512 84 R N 0.732 121.294 120.500 0.102 0.000 2.332 84 R HA -0.126 4.190 4.340 -0.039 0.000 0.239 84 R C 1.072 177.417 176.300 0.074 0.000 1.160 84 R CA 0.945 57.096 56.100 0.085 0.000 1.020 84 R CB -0.439 29.914 30.300 0.087 0.000 0.859 84 R HN 0.466 nan 8.270 nan 0.000 0.478 85 T N 1.608 116.206 114.554 0.073 0.000 2.701 85 T HA -0.095 4.232 4.350 -0.039 0.000 0.263 85 T C 1.268 176.001 174.700 0.054 0.000 1.040 85 T CA 1.794 63.928 62.100 0.058 0.000 1.147 85 T CB -0.095 68.802 68.868 0.049 0.000 0.865 85 T HN 0.490 nan 8.240 nan 0.000 0.426 86 N N -0.112 118.627 118.700 0.065 0.000 2.187 86 N HA 0.133 4.850 4.740 -0.039 0.000 0.212 86 N C -0.131 175.408 175.510 0.048 0.000 1.152 86 N CA -0.015 53.066 53.050 0.052 0.000 0.872 86 N CB -0.527 37.991 38.487 0.052 0.000 1.025 86 N HN 0.162 nan 8.380 nan 0.000 0.514 87 N N -1.037 117.701 118.700 0.062 0.000 2.725 87 N HA -0.144 4.573 4.740 -0.039 0.000 0.249 87 N C -1.459 174.076 175.510 0.043 0.000 1.103 87 N CA 0.668 53.754 53.050 0.059 0.000 0.707 87 N CB -1.474 37.042 38.487 0.048 0.000 1.043 87 N HN 0.189 nan 8.380 nan 0.000 0.553 88 V N 1.419 121.350 119.914 0.028 0.000 2.383 88 V HA 0.320 4.417 4.120 -0.039 0.000 0.275 88 V C 0.125 176.134 176.094 -0.143 0.000 1.036 88 V CA -0.654 61.580 62.300 -0.109 0.000 0.889 88 V CB 0.777 32.481 31.823 -0.198 0.000 0.985 88 V HN 0.196 nan 8.190 nan 0.000 0.459 89 F N 7.270 127.007 119.950 -0.355 0.000 2.390 89 F HA 0.468 4.972 4.527 -0.039 0.000 0.361 89 F C -0.541 174.904 175.800 -0.591 0.000 1.124 89 F CA -1.762 56.033 58.000 -0.342 0.000 1.149 89 F CB 0.205 39.108 39.000 -0.162 0.000 1.160 89 F HN 0.438 nan 8.300 nan 0.000 0.501 90 Y N 6.300 126.408 120.300 -0.320 0.000 2.477 90 Y HA 0.345 4.871 4.550 -0.039 0.000 0.349 90 Y C 0.564 176.026 175.900 -0.730 0.000 0.977 90 Y CA -0.549 57.157 58.100 -0.658 0.000 1.214 90 Y CB 0.419 38.282 38.460 -0.995 0.000 1.124 90 Y HN 0.484 nan 8.280 nan 0.000 0.521 91 R N 1.409 121.480 120.500 -0.714 0.000 2.486 91 R HA 0.545 4.862 4.340 -0.039 0.000 0.286 91 R C -1.129 175.016 176.300 -0.259 0.000 0.999 91 R CA -0.768 55.000 56.100 -0.553 0.000 0.993 91 R CB 0.837 30.689 30.300 -0.747 0.000 1.084 91 R HN 0.277 nan 8.270 nan 0.000 0.487 92 F N 0.640 120.643 119.950 0.089 0.000 2.444 92 F HA 0.164 4.669 4.527 -0.038 0.000 0.331 92 F C 1.777 177.575 175.800 -0.003 0.000 1.167 92 F CA 0.569 58.621 58.000 0.086 0.000 1.262 92 F CB 0.707 39.814 39.000 0.178 0.000 1.196 92 F HN 0.851 nan 8.300 nan 0.000 0.583 93 A N 1.228 124.149 122.820 0.169 0.000 1.940 93 A HA -0.218 4.079 4.320 -0.039 0.000 0.219 93 A C 1.738 179.276 177.584 -0.076 0.000 1.176 93 A CA 1.861 53.912 52.037 0.024 0.000 0.631 93 A CB -0.950 18.062 19.000 0.021 0.000 0.814 93 A HN 0.791 nan 8.150 nan 0.000 0.446 94 D N -1.857 118.416 120.400 -0.212 0.000 2.378 94 D HA 0.013 4.629 4.640 -0.039 0.000 0.227 94 D C -0.243 175.589 176.300 -0.781 0.000 1.012 94 D CA 0.239 53.941 54.000 -0.498 0.000 0.905 94 D CB -0.376 40.032 40.800 -0.652 0.000 0.895 94 D HN 0.394 nan 8.370 nan 0.000 0.532 95 F N 0.570 120.523 119.950 0.004 0.000 2.619 95 F HA 0.188 4.692 4.527 -0.039 0.000 0.382 95 F C 1.335 177.120 175.800 -0.026 0.000 1.466 95 F CA -0.934 57.057 58.000 -0.014 0.000 1.137 95 F CB 0.270 39.318 39.000 0.081 0.000 1.205 95 F HN -0.117 nan 8.300 nan 0.000 0.525 96 S N -2.378 113.370 115.700 0.081 0.000 2.607 96 S HA -0.091 4.356 4.470 -0.039 0.000 0.224 96 S C 1.106 175.651 174.600 -0.091 0.000 0.969 96 S CA 0.910 59.094 58.200 -0.026 0.000 0.927 96 S CB -0.521 62.643 63.200 -0.059 0.000 0.772 96 S HN 0.502 nan 8.310 nan 0.000 0.533 97 H N 0.210 119.266 119.070 -0.025 0.000 2.648 97 H HA 0.433 4.966 4.556 -0.038 0.000 0.265 97 H C 0.242 175.584 175.328 0.022 0.000 0.961 97 H CA -0.109 55.926 56.048 -0.021 0.000 1.185 97 H CB 0.316 30.053 29.762 -0.042 0.000 1.449 97 H HN 0.209 nan 8.280 nan 0.000 0.523 98 V N 1.232 121.246 119.914 0.166 0.000 2.740 98 V HA 0.107 4.204 4.120 -0.039 0.000 0.303 98 V C 0.762 176.992 176.094 0.227 0.000 1.054 98 V CA 0.393 62.832 62.300 0.232 0.000 1.106 98 V CB 1.269 33.287 31.823 0.325 0.000 0.957 98 V HN 0.238 nan 8.190 nan 0.000 0.486 99 T N 4.600 119.342 114.554 0.313 0.000 2.893 99 T HA 0.587 4.914 4.350 -0.039 0.000 0.293 99 T C -1.349 173.599 174.700 0.413 0.000 1.027 99 T CA -0.231 62.061 62.100 0.319 0.000 0.988 99 T CB 1.087 70.048 68.868 0.154 0.000 1.043 99 T HN 0.430 nan 8.240 nan 0.000 0.461 100 F N 5.186 125.273 119.950 0.229 0.000 2.507 100 F HA 0.519 5.023 4.527 -0.039 0.000 0.328 100 F C -2.332 173.479 175.800 0.018 0.000 1.136 100 F CA -2.385 55.628 58.000 0.022 0.000 0.930 100 F CB 1.671 40.508 39.000 -0.271 0.000 1.166 100 F HN 0.314 nan 8.300 nan 0.000 0.436 101 P HA 0.210 nan 4.420 nan 0.000 0.260 101 P C 0.444 177.624 177.300 -0.200 0.000 1.172 101 P CA 1.284 64.193 63.100 -0.319 0.000 0.760 101 P CB 0.352 31.805 31.700 -0.412 0.000 0.773 102 G N 1.507 110.263 108.800 -0.073 0.000 2.176 102 G HA2 -0.177 3.760 3.960 -0.039 0.000 0.232 102 G HA3 -0.177 3.760 3.960 -0.039 0.000 0.232 102 G C 0.239 175.157 174.900 0.030 0.000 0.986 102 G CA 0.217 45.306 45.100 -0.019 0.000 0.643 102 G HN 0.861 nan 8.290 nan 0.000 0.522 103 T N -1.720 112.869 114.554 0.058 0.000 2.888 103 T HA 0.812 5.139 4.350 -0.039 0.000 0.288 103 T C -0.095 174.643 174.700 0.064 0.000 1.063 103 T CA 0.408 62.560 62.100 0.087 0.000 1.010 103 T CB 2.287 71.259 68.868 0.174 0.000 1.214 103 T HN 1.104 nan 8.240 nan 0.000 0.533 104 T N -0.942 113.631 114.554 0.033 0.000 2.885 104 T HA 0.817 5.144 4.350 -0.039 0.000 0.285 104 T C -0.204 174.459 174.700 -0.062 0.000 1.019 104 T CA -0.905 61.184 62.100 -0.019 0.000 1.010 104 T CB 1.445 70.285 68.868 -0.045 0.000 1.022 104 T HN 1.137 nan 8.240 nan 0.000 0.466 105 A N 1.463 124.212 122.820 -0.118 0.000 2.330 105 A HA 0.871 5.168 4.320 -0.039 0.000 0.329 105 A C -0.876 176.522 177.584 -0.310 0.000 1.135 105 A CA -0.880 51.005 52.037 -0.255 0.000 0.817 105 A CB 1.530 20.359 19.000 -0.284 0.000 1.269 105 A HN 0.873 nan 8.150 nan 0.000 0.469 106 V N 1.050 120.705 119.914 -0.432 0.000 2.612 106 V HA 0.368 4.465 4.120 -0.039 0.000 0.301 106 V C -0.169 175.743 176.094 -0.304 0.000 1.059 106 V CA -0.466 61.639 62.300 -0.325 0.000 0.886 106 V CB 1.989 33.602 31.823 -0.351 0.000 1.007 106 V HN 0.982 nan 8.190 nan 0.000 0.426 107 T N 6.222 120.654 114.554 -0.203 0.000 2.869 107 T HA 0.560 4.887 4.350 -0.039 0.000 0.295 107 T C 0.008 174.668 174.700 -0.068 0.000 0.987 107 T CA -0.101 61.901 62.100 -0.164 0.000 1.109 107 T CB 0.652 69.444 68.868 -0.126 0.000 0.932 107 T HN 0.339 nan 8.240 nan 0.000 0.518 108 L N 2.456 123.649 121.223 -0.049 0.000 2.375 108 L HA 0.268 4.585 4.340 -0.039 0.000 0.271 108 L C 1.457 178.358 176.870 0.050 0.000 1.107 108 L CA -0.606 54.249 54.840 0.025 0.000 0.806 108 L CB 1.038 43.090 42.059 -0.011 0.000 1.146 108 L HN 0.774 nan 8.230 nan 0.000 0.447 109 S N 0.270 116.010 115.700 0.067 0.000 3.110 109 S HA 0.313 4.760 4.470 -0.039 0.000 0.253 109 S C 0.320 174.964 174.600 0.074 0.000 1.074 109 S CA -0.017 58.218 58.200 0.058 0.000 1.201 109 S CB -0.881 62.353 63.200 0.057 0.000 0.889 109 S HN 0.878 nan 8.310 nan 0.000 0.490 110 G N 0.912 109.775 108.800 0.105 0.000 2.556 110 G HA2 0.407 4.344 3.960 -0.039 0.000 0.294 110 G HA3 0.407 4.344 3.960 -0.039 0.000 0.294 110 G C -1.581 173.431 174.900 0.186 0.000 1.516 110 G CA -0.726 44.445 45.100 0.119 0.000 0.824 110 G HN 0.315 nan 8.290 nan 0.000 0.535 111 D N -0.488 119.950 120.400 0.064 0.000 2.383 111 D HA 0.307 4.924 4.640 -0.039 0.000 0.248 111 D C 1.523 177.659 176.300 -0.273 0.000 1.170 111 D CA 0.188 54.163 54.000 -0.042 0.000 0.977 111 D CB 1.573 42.298 40.800 -0.126 0.000 1.120 111 D HN 0.551 nan 8.370 nan 0.000 0.481 112 S N -0.503 114.884 115.700 -0.522 0.000 2.489 112 S HA -0.059 4.388 4.470 -0.039 0.000 0.228 112 S C 1.096 175.392 174.600 -0.508 0.000 0.995 112 S CA 0.195 57.837 58.200 -0.929 0.000 0.934 112 S CB -0.713 62.137 63.200 -0.584 0.000 0.771 112 S HN 0.671 nan 8.310 nan 0.000 0.522 113 S N 0.979 116.511 115.700 -0.281 0.000 2.558 113 S HA 0.064 4.511 4.470 -0.039 0.000 0.291 113 S C 0.619 175.142 174.600 -0.129 0.000 1.306 113 S CA -0.413 57.682 58.200 -0.174 0.000 1.056 113 S CB -0.209 62.950 63.200 -0.068 0.000 0.836 113 S HN 0.329 nan 8.310 nan 0.000 0.504 114 Y N 2.652 122.942 120.300 -0.017 0.000 2.315 114 Y HA -0.076 4.450 4.550 -0.039 0.000 0.288 114 Y C 2.870 178.766 175.900 -0.006 0.000 1.154 114 Y CA 1.503 59.598 58.100 -0.009 0.000 1.229 114 Y CB -1.433 37.036 38.460 0.014 0.000 0.980 114 Y HN 0.768 nan 8.280 nan 0.000 0.540 115 T N -1.110 113.526 114.554 0.137 0.000 2.720 115 T HA -0.183 4.144 4.350 -0.039 0.000 0.268 115 T C 1.948 176.681 174.700 0.054 0.000 1.037 115 T CA 2.061 64.210 62.100 0.082 0.000 1.144 115 T CB -0.467 68.435 68.868 0.057 0.000 0.864 115 T HN 0.359 nan 8.240 nan 0.000 0.444 116 T N 2.142 116.712 114.554 0.028 0.000 2.770 116 T HA 0.156 4.483 4.350 -0.039 0.000 0.258 116 T C 2.047 176.770 174.700 0.040 0.000 1.039 116 T CA 0.646 62.757 62.100 0.018 0.000 1.143 116 T CB -0.408 68.452 68.868 -0.014 0.000 0.866 116 T HN 0.212 nan 8.240 nan 0.000 0.428 117 L N 0.924 122.169 121.223 0.037 0.000 2.042 117 L HA -0.174 4.143 4.340 -0.039 0.000 0.210 117 L C 2.839 179.767 176.870 0.096 0.000 1.076 117 L CA 1.498 56.386 54.840 0.081 0.000 0.749 117 L CB -0.614 41.504 42.059 0.098 0.000 0.893 117 L HN 0.333 nan 8.230 nan 0.000 0.432 118 Q N -0.678 119.183 119.800 0.102 0.000 2.224 118 Q HA -0.201 4.116 4.340 -0.039 0.000 0.203 118 Q C 2.284 178.313 176.000 0.049 0.000 0.970 118 Q CA 1.051 56.897 55.803 0.071 0.000 0.865 118 Q CB 0.019 28.793 28.738 0.060 0.000 0.922 118 Q HN 0.386 nan 8.270 nan 0.000 0.445 119 R N -0.111 120.418 120.500 0.049 0.000 2.062 119 R HA -0.057 4.260 4.340 -0.039 0.000 0.226 119 R C 1.932 178.256 176.300 0.039 0.000 1.125 119 R CA 0.858 56.981 56.100 0.037 0.000 0.966 119 R CB 0.124 30.444 30.300 0.034 0.000 0.861 119 R HN 0.048 nan 8.270 nan 0.000 0.433 120 V N 0.974 120.918 119.914 0.049 0.000 2.809 120 V HA -0.065 4.031 4.120 -0.039 0.000 0.256 120 V C 2.126 178.250 176.094 0.051 0.000 1.080 120 V CA 1.621 63.953 62.300 0.052 0.000 1.102 120 V CB -0.029 31.835 31.823 0.068 0.000 0.705 120 V HN 0.506 nan 8.190 nan 0.000 0.475 121 A N -0.451 122.401 122.820 0.053 0.000 2.132 121 A HA 0.386 4.683 4.320 -0.039 0.000 0.213 121 A C 2.102 179.705 177.584 0.031 0.000 1.154 121 A CA 1.014 53.079 52.037 0.046 0.000 0.753 121 A CB -0.353 18.679 19.000 0.054 0.000 0.826 121 A HN 1.100 nan 8.150 nan 0.000 0.469 122 G N -0.415 108.402 108.800 0.028 0.000 2.155 122 G HA2 -0.270 3.667 3.960 -0.039 0.000 0.257 122 G HA3 -0.270 3.667 3.960 -0.039 0.000 0.257 122 G C 0.272 175.178 174.900 0.011 0.000 0.983 122 G CA 0.739 45.851 45.100 0.019 0.000 0.676 122 G HN 1.485 nan 8.290 nan 0.000 0.528 123 I N -1.844 118.733 120.570 0.010 0.000 2.846 123 I HA 0.883 5.030 4.170 -0.039 0.000 0.307 123 I C 0.124 176.236 176.117 -0.009 0.000 1.053 123 I CA -0.595 60.703 61.300 -0.003 0.000 1.050 123 I CB 2.325 40.320 38.000 -0.008 0.000 1.239 123 I HN 0.316 nan 8.210 nan 0.000 0.439 124 S N 4.019 119.704 115.700 -0.024 0.000 2.617 124 S HA 0.476 4.923 4.470 -0.039 0.000 0.283 124 S C 0.731 175.293 174.600 -0.065 0.000 1.189 124 S CA -0.736 57.441 58.200 -0.037 0.000 1.036 124 S CB 1.900 65.078 63.200 -0.036 0.000 1.014 124 S HN 0.842 nan 8.310 nan 0.000 0.522 125 R N 0.636 121.077 120.500 -0.098 0.000 2.189 125 R HA 0.006 4.323 4.340 -0.039 0.000 0.223 125 R C 0.134 176.355 176.300 -0.133 0.000 1.092 125 R CA 0.996 57.010 56.100 -0.143 0.000 0.989 125 R CB -0.560 29.588 30.300 -0.253 0.000 0.876 125 R HN 0.701 nan 8.270 nan 0.000 0.457 126 T N -0.230 114.260 114.554 -0.107 0.000 2.729 126 T HA 0.384 4.711 4.350 -0.039 0.000 0.296 126 T C 0.962 175.608 174.700 -0.091 0.000 0.928 126 T CA 0.304 62.346 62.100 -0.097 0.000 1.045 126 T CB 1.510 70.333 68.868 -0.075 0.000 0.902 126 T HN 0.452 nan 8.240 nan 0.000 0.500 127 G N 3.510 112.243 108.800 -0.112 0.000 2.313 127 G HA2 -0.249 3.688 3.960 -0.039 0.000 0.215 127 G HA3 -0.249 3.688 3.960 -0.039 0.000 0.215 127 G C 0.273 175.097 174.900 -0.126 0.000 1.023 127 G CA -0.169 44.868 45.100 -0.105 0.000 0.626 127 G HN 0.791 nan 8.290 nan 0.000 0.503 128 M N 2.582 122.107 119.600 -0.125 0.000 2.243 128 M HA 0.226 4.683 4.480 -0.039 0.000 0.365 128 M C 0.419 176.616 176.300 -0.172 0.000 1.327 128 M CA 0.922 56.149 55.300 -0.121 0.000 0.918 128 M CB 0.173 32.706 32.600 -0.112 0.000 1.894 128 M HN 0.511 nan 8.290 nan 0.000 0.473 129 Q N 5.936 125.661 119.800 -0.126 0.000 2.342 129 Q HA 0.736 5.053 4.340 -0.039 0.000 0.267 129 Q C -1.192 174.771 176.000 -0.061 0.000 1.038 129 Q CA -0.828 54.898 55.803 -0.128 0.000 0.832 129 Q CB 2.036 30.726 28.738 -0.080 0.000 1.323 129 Q HN 0.719 nan 8.270 nan 0.000 0.448 130 I N 1.697 122.265 120.570 -0.003 0.000 2.740 130 I HA 0.547 4.694 4.170 -0.039 0.000 0.303 130 I C -0.809 175.417 176.117 0.182 0.000 1.044 130 I CA -0.942 60.411 61.300 0.088 0.000 1.064 130 I CB 2.146 40.239 38.000 0.154 0.000 1.249 130 I HN 0.919 nan 8.210 nan 0.000 0.433 131 N N 1.888 120.677 118.700 0.147 0.000 3.340 131 N HA 0.171 4.888 4.740 -0.039 0.000 0.234 131 N C 0.171 175.707 175.510 0.042 0.000 1.196 131 N CA -0.867 52.243 53.050 0.100 0.000 0.958 131 N CB 0.983 39.503 38.487 0.055 0.000 1.608 131 N HN 0.449 nan 8.380 nan 0.000 0.515 132 R N 0.945 121.439 120.500 -0.010 0.000 2.270 132 R HA -0.354 3.963 4.340 -0.039 0.000 0.260 132 R C 1.506 177.782 176.300 -0.040 0.000 1.127 132 R CA 2.868 58.935 56.100 -0.054 0.000 0.969 132 R CB -1.376 28.887 30.300 -0.061 0.000 0.918 132 R HN 0.845 nan 8.270 nan 0.000 0.455 133 H N -0.478 118.539 119.070 -0.088 0.000 2.261 133 H HA 0.005 4.538 4.556 -0.039 0.000 0.301 133 H C 2.037 177.323 175.328 -0.070 0.000 1.067 133 H CA 2.704 58.705 56.048 -0.078 0.000 1.297 133 H CB -0.526 29.206 29.762 -0.051 0.000 1.377 133 H HN 0.417 nan 8.280 nan 0.000 0.492 134 S N 0.247 115.897 115.700 -0.085 0.000 2.442 134 S HA -0.110 4.337 4.470 -0.039 0.000 0.236 134 S C 2.203 176.696 174.600 -0.178 0.000 1.007 134 S CA 1.042 59.158 58.200 -0.139 0.000 0.965 134 S CB -0.504 62.664 63.200 -0.054 0.000 0.773 134 S HN 0.408 nan 8.310 nan 0.000 0.504 135 L N 1.060 122.156 121.223 -0.210 0.000 2.465 135 L HA 0.001 4.318 4.340 -0.039 0.000 0.224 135 L C 1.932 178.669 176.870 -0.223 0.000 1.145 135 L CA 1.179 55.800 54.840 -0.366 0.000 0.834 135 L CB -0.706 41.097 42.059 -0.426 0.000 0.944 135 L HN 0.450 nan 8.230 nan 0.000 0.451 136 T N -2.010 112.437 114.554 -0.178 0.000 3.031 136 T HA -0.049 4.278 4.350 -0.039 0.000 0.254 136 T C 1.796 176.520 174.700 0.040 0.000 1.060 136 T CA 0.961 63.003 62.100 -0.097 0.000 1.135 136 T CB 0.246 68.964 68.868 -0.250 0.000 0.896 136 T HN 0.245 nan 8.240 nan 0.000 0.472 137 T N 1.821 116.320 114.554 -0.090 0.000 2.857 137 T HA -0.033 4.294 4.350 -0.039 0.000 0.266 137 T C 2.356 177.082 174.700 0.043 0.000 1.048 137 T CA 1.012 63.088 62.100 -0.040 0.000 1.139 137 T CB -0.282 68.521 68.868 -0.108 0.000 0.874 137 T HN 0.238 nan 8.240 nan 0.000 0.455 138 S N 0.548 116.277 115.700 0.048 0.000 2.368 138 S HA -0.098 4.349 4.470 -0.039 0.000 0.225 138 S C 1.710 176.462 174.600 0.254 0.000 1.030 138 S CA 1.046 59.323 58.200 0.128 0.000 0.999 138 S CB -0.460 62.788 63.200 0.080 0.000 0.844 138 S HN 0.626 nan 8.310 nan 0.000 0.459 139 Y N 2.362 122.808 120.300 0.244 0.000 2.114 139 Y HA -0.118 4.409 4.550 -0.039 0.000 0.284 139 Y C 1.914 177.847 175.900 0.055 0.000 1.143 139 Y CA 1.384 59.590 58.100 0.177 0.000 1.135 139 Y CB -0.530 38.092 38.460 0.270 0.000 0.980 139 Y HN 0.123 nan 8.280 nan 0.000 0.499 140 L N 0.070 121.486 121.223 0.322 0.000 1.990 140 L HA -0.297 4.020 4.340 -0.039 0.000 0.213 140 L C 2.211 179.054 176.870 -0.045 0.000 1.072 140 L CA 1.767 56.687 54.840 0.134 0.000 0.755 140 L CB -0.796 41.363 42.059 0.167 0.000 0.889 140 L HN 0.271 nan 8.230 nan 0.000 0.432 141 D N 0.166 120.547 120.400 -0.032 0.000 2.149 141 D HA -0.177 4.440 4.640 -0.039 0.000 0.198 141 D C 2.360 178.563 176.300 -0.162 0.000 0.990 141 D CA 1.298 55.256 54.000 -0.070 0.000 0.839 141 D CB -0.205 40.567 40.800 -0.045 0.000 0.948 141 D HN 0.330 nan 8.370 nan 0.000 0.460 142 L N -0.005 121.033 121.223 -0.308 0.000 2.109 142 L HA -0.095 4.221 4.340 -0.039 0.000 0.207 142 L C 2.438 179.087 176.870 -0.368 0.000 1.086 142 L CA 0.597 55.108 54.840 -0.549 0.000 0.760 142 L CB -0.281 41.189 42.059 -0.982 0.000 0.910 142 L HN -0.009 nan 8.230 nan 0.000 0.437 143 M N -0.358 119.006 119.600 -0.393 0.000 2.374 143 M HA -0.083 4.374 4.480 -0.039 0.000 0.264 143 M C 2.171 178.392 176.300 -0.131 0.000 1.067 143 M CA 1.385 56.509 55.300 -0.293 0.000 1.103 143 M CB -1.000 31.340 32.600 -0.434 0.000 1.402 143 M HN 0.364 nan 8.290 nan 0.000 0.444 144 S N -1.652 113.986 115.700 -0.102 0.000 2.572 144 S HA 0.043 4.490 4.470 -0.039 0.000 0.228 144 S C 0.320 174.902 174.600 -0.031 0.000 0.963 144 S CA -0.584 57.584 58.200 -0.053 0.000 0.939 144 S CB -0.740 62.437 63.200 -0.039 0.000 0.804 144 S HN 0.553 nan 8.310 nan 0.000 0.480 145 H N 2.038 121.020 119.070 -0.147 0.000 2.489 145 H HA 0.644 5.177 4.556 -0.038 0.000 0.322 145 H C -0.232 174.967 175.328 -0.214 0.000 1.091 145 H CA 0.104 56.052 56.048 -0.168 0.000 1.291 145 H CB 1.242 30.882 29.762 -0.202 0.000 1.436 145 H HN 0.264 nan 8.280 nan 0.000 0.480 146 S N 3.912 119.170 115.700 -0.736 0.000 2.569 146 S HA 0.810 5.257 4.470 -0.039 0.000 0.280 146 S C 0.033 174.264 174.600 -0.615 0.000 1.111 146 S CA 0.022 57.938 58.200 -0.475 0.000 0.887 146 S CB 1.593 64.703 63.200 -0.151 0.000 1.095 146 S HN 1.598 nan 8.310 nan 0.000 0.476 147 G N 1.070 109.775 108.800 -0.159 0.000 2.566 147 G HA2 -0.068 3.869 3.960 -0.039 0.000 0.599 147 G HA3 -0.068 3.869 3.960 -0.039 0.000 0.599 147 G C 0.313 175.281 174.900 0.113 0.000 1.292 147 G CA 0.020 45.081 45.100 -0.064 0.000 0.922 147 G HN 1.090 nan 8.290 nan 0.000 0.514 148 T N 0.287 114.895 114.554 0.091 0.000 2.976 148 T HA 0.270 4.597 4.350 -0.039 0.000 0.257 148 T C 1.891 176.681 174.700 0.149 0.000 1.051 148 T CA 1.728 63.901 62.100 0.121 0.000 1.141 148 T CB -0.521 68.378 68.868 0.052 0.000 0.881 148 T HN 1.614 nan 8.240 nan 0.000 0.461 149 S N 1.939 117.727 115.700 0.146 0.000 2.564 149 S HA 0.330 4.777 4.470 -0.039 0.000 0.278 149 S C -0.200 174.507 174.600 0.179 0.000 1.333 149 S CA -0.726 57.556 58.200 0.137 0.000 1.048 149 S CB 0.737 63.996 63.200 0.098 0.000 0.900 149 S HN 0.194 nan 8.310 nan 0.000 0.505 150 L N 4.357 125.649 121.223 0.114 0.000 2.375 150 L HA 0.272 4.589 4.340 -0.039 0.000 0.276 150 L C 0.753 177.671 176.870 0.080 0.000 1.162 150 L CA 0.161 55.054 54.840 0.088 0.000 0.991 150 L CB -0.679 41.456 42.059 0.126 0.000 1.315 150 L HN 1.003 nan 8.230 nan 0.000 0.431 151 T N -0.059 114.539 114.554 0.073 0.000 2.734 151 T HA -0.014 4.313 4.350 -0.039 0.000 0.314 151 T C 0.919 175.649 174.700 0.050 0.000 1.057 151 T CA 0.367 62.508 62.100 0.068 0.000 1.047 151 T CB 0.468 69.388 68.868 0.086 0.000 0.991 151 T HN 0.695 nan 8.240 nan 0.000 0.540 152 Q N 0.256 120.083 119.800 0.045 0.000 2.167 152 Q HA -0.120 4.197 4.340 -0.039 0.000 0.202 152 Q C 2.090 178.110 176.000 0.033 0.000 0.970 152 Q CA 1.657 57.484 55.803 0.040 0.000 0.855 152 Q CB -0.334 28.424 28.738 0.033 0.000 0.911 152 Q HN 0.791 nan 8.270 nan 0.000 0.438 153 S N -0.224 115.490 115.700 0.023 0.000 2.395 153 S HA -0.063 4.384 4.470 -0.039 0.000 0.225 153 S C 1.945 176.538 174.600 -0.012 0.000 1.027 153 S CA 1.010 59.215 58.200 0.008 0.000 0.965 153 S CB -0.131 63.072 63.200 0.005 0.000 0.812 153 S HN 0.222 nan 8.310 nan 0.000 0.482 154 V N 2.279 122.171 119.914 -0.036 0.000 2.515 154 V HA -0.126 3.971 4.120 -0.039 0.000 0.250 154 V C 2.735 178.851 176.094 0.038 0.000 1.058 154 V CA 1.419 63.671 62.300 -0.081 0.000 1.064 154 V CB -1.265 30.448 31.823 -0.183 0.000 0.675 154 V HN 0.534 nan 8.190 nan 0.000 0.461 155 A N 0.358 123.223 122.820 0.074 0.000 1.851 155 A HA -0.286 4.011 4.320 -0.039 0.000 0.216 155 A C 2.350 180.000 177.584 0.109 0.000 1.195 155 A CA 2.291 54.401 52.037 0.121 0.000 0.622 155 A CB -0.539 18.517 19.000 0.095 0.000 0.831 155 A HN 0.490 nan 8.150 nan 0.000 0.444 156 R N -0.646 119.895 120.500 0.068 0.000 2.073 156 R HA -0.043 4.274 4.340 -0.039 0.000 0.234 156 R C 2.539 178.878 176.300 0.066 0.000 1.134 156 R CA 1.375 57.508 56.100 0.055 0.000 0.952 156 R CB -0.601 29.716 30.300 0.028 0.000 0.850 156 R HN 0.525 nan 8.270 nan 0.000 0.433 157 A N 0.926 123.784 122.820 0.064 0.000 1.903 157 A HA -0.232 4.064 4.320 -0.039 0.000 0.219 157 A C 2.087 179.812 177.584 0.234 0.000 1.191 157 A CA 1.774 53.882 52.037 0.118 0.000 0.638 157 A CB -0.437 18.602 19.000 0.064 0.000 0.823 157 A HN 0.159 nan 8.150 nan 0.000 0.451 158 M N -0.889 118.835 119.600 0.206 0.000 2.229 158 M HA 0.025 4.482 4.480 -0.039 0.000 0.264 158 M C 2.127 178.586 176.300 0.266 0.000 1.063 158 M CA 1.000 56.472 55.300 0.286 0.000 1.114 158 M CB -1.243 31.582 32.600 0.374 0.000 1.387 158 M HN 0.405 nan 8.290 nan 0.000 0.420 159 L N -0.687 120.659 121.223 0.205 0.000 2.093 159 L HA -0.197 4.120 4.340 -0.039 0.000 0.208 159 L C 2.751 179.698 176.870 0.129 0.000 1.085 159 L CA 1.083 56.041 54.840 0.195 0.000 0.755 159 L CB -0.333 41.804 42.059 0.130 0.000 0.904 159 L HN 0.294 nan 8.230 nan 0.000 0.435 160 R N -1.086 119.454 120.500 0.067 0.000 2.055 160 R HA -0.081 4.235 4.340 -0.039 0.000 0.226 160 R C 2.273 178.530 176.300 -0.072 0.000 1.135 160 R CA 1.214 57.280 56.100 -0.058 0.000 0.959 160 R CB -0.376 29.820 30.300 -0.173 0.000 0.854 160 R HN 0.163 nan 8.270 nan 0.000 0.431 161 F N 0.396 120.359 119.950 0.021 0.000 2.234 161 F HA -0.148 4.356 4.527 -0.039 0.000 0.299 161 F C 2.335 178.186 175.800 0.085 0.000 1.087 161 F CA 0.885 58.910 58.000 0.042 0.000 1.340 161 F CB -0.307 38.719 39.000 0.043 0.000 1.031 161 F HN -0.201 nan 8.300 nan 0.000 0.500 162 V N -0.814 119.275 119.914 0.292 0.000 2.453 162 V HA -0.251 3.846 4.120 -0.039 0.000 0.247 162 V C 2.209 178.412 176.094 0.182 0.000 1.048 162 V CA 2.295 64.734 62.300 0.231 0.000 1.049 162 V CB -0.663 31.298 31.823 0.231 0.000 0.672 162 V HN 0.356 nan 8.190 nan 0.000 0.457 163 T N 0.576 115.221 114.554 0.152 0.000 2.708 163 T HA -0.156 4.171 4.350 -0.039 0.000 0.266 163 T C 1.766 176.482 174.700 0.026 0.000 1.037 163 T CA 1.922 64.080 62.100 0.098 0.000 1.146 163 T CB -0.245 68.656 68.868 0.056 0.000 0.865 163 T HN 0.520 nan 8.240 nan 0.000 0.435 164 V N 0.875 120.750 119.914 -0.065 0.000 3.461 164 V HA 0.088 4.185 4.120 -0.039 0.000 0.267 164 V C 2.094 178.258 176.094 0.118 0.000 1.186 164 V CA 1.325 63.537 62.300 -0.148 0.000 1.154 164 V CB -1.265 30.200 31.823 -0.598 0.000 0.802 164 V HN 0.644 nan 8.190 nan 0.000 0.474 165 T N -2.244 112.402 114.554 0.153 0.000 3.156 165 T HA 0.392 4.719 4.350 -0.039 0.000 0.236 165 T C 1.978 176.711 174.700 0.056 0.000 0.978 165 T CA 1.006 63.202 62.100 0.161 0.000 1.240 165 T CB -0.224 68.783 68.868 0.232 0.000 0.951 165 T HN 0.552 nan 8.240 nan 0.000 0.420 166 A N 1.927 124.771 122.820 0.040 0.000 1.854 166 A HA 0.021 4.317 4.320 -0.039 0.000 0.214 166 A C 2.411 179.919 177.584 -0.127 0.000 1.192 166 A CA 1.315 53.317 52.037 -0.058 0.000 0.611 166 A CB -0.666 18.300 19.000 -0.057 0.000 0.832 166 A HN 0.481 nan 8.150 nan 0.000 0.442 167 E N 0.265 120.451 120.200 -0.023 0.000 2.077 167 E HA -0.148 4.179 4.350 -0.039 0.000 0.193 167 E C 2.275 178.884 176.600 0.016 0.000 0.989 167 E CA 1.330 57.748 56.400 0.030 0.000 0.800 167 E CB -0.709 29.089 29.700 0.163 0.000 0.746 167 E HN 0.562 nan 8.360 nan 0.000 0.452 168 A N 1.087 123.916 122.820 0.014 0.000 1.969 168 A HA -0.094 4.203 4.320 -0.039 0.000 0.218 168 A C 2.363 179.885 177.584 -0.104 0.000 1.169 168 A CA 0.840 52.878 52.037 0.002 0.000 0.635 168 A CB -0.617 18.418 19.000 0.057 0.000 0.810 168 A HN 0.176 nan 8.150 nan 0.000 0.445 169 L N -1.242 119.891 121.223 -0.151 0.000 2.141 169 L HA -0.170 4.147 4.340 -0.039 0.000 0.209 169 L C 2.877 179.572 176.870 -0.292 0.000 1.094 169 L CA 1.226 55.944 54.840 -0.204 0.000 0.763 169 L CB -0.279 41.677 42.059 -0.172 0.000 0.908 169 L HN 0.392 nan 8.230 nan 0.000 0.437 170 R N -0.905 119.313 120.500 -0.470 0.000 2.057 170 R HA 0.008 4.324 4.340 -0.039 0.000 0.224 170 R C -0.085 175.735 176.300 -0.800 0.000 1.136 170 R CA 0.715 56.315 56.100 -0.834 0.000 0.968 170 R CB -0.052 29.265 30.300 -1.639 0.000 0.863 170 R HN 0.037 nan 8.270 nan 0.000 0.433 171 F N 0.756 120.627 119.950 -0.131 0.000 2.361 171 F HA 0.363 4.866 4.527 -0.041 0.000 0.364 171 F C 1.294 177.056 175.800 -0.064 0.000 1.117 171 F CA -0.923 57.037 58.000 -0.066 0.000 1.071 171 F CB 1.102 40.080 39.000 -0.038 0.000 1.188 171 F HN -0.185 nan 8.300 nan 0.000 0.464 172 R N 1.636 122.176 120.500 0.067 0.000 2.159 172 R HA -0.198 4.119 4.340 -0.039 0.000 0.237 172 R C 2.079 178.404 176.300 0.041 0.000 1.131 172 R CA 1.565 57.670 56.100 0.009 0.000 0.982 172 R CB -0.039 30.246 30.300 -0.026 0.000 0.868 172 R HN 0.833 nan 8.270 nan 0.000 0.453 173 Q N 0.176 120.035 119.800 0.098 0.000 2.224 173 Q HA -0.129 4.188 4.340 -0.039 0.000 0.203 173 Q C 1.681 177.701 176.000 0.034 0.000 0.970 173 Q CA 1.300 57.145 55.803 0.070 0.000 0.865 173 Q CB 0.091 28.883 28.738 0.091 0.000 0.922 173 Q HN 0.476 nan 8.270 nan 0.000 0.445 174 I N 0.242 120.850 120.570 0.063 0.000 2.852 174 I HA -0.165 3.982 4.170 -0.039 0.000 0.264 174 I C 2.562 178.650 176.117 -0.050 0.000 1.179 174 I CA 0.482 61.771 61.300 -0.019 0.000 1.480 174 I CB -0.212 37.844 38.000 0.093 0.000 1.111 174 I HN 0.381 nan 8.210 nan 0.000 0.441 175 Q N 1.839 121.653 119.800 0.024 0.000 2.020 175 Q HA -0.261 4.055 4.340 -0.039 0.000 0.202 175 Q C 2.363 178.403 176.000 0.067 0.000 0.982 175 Q CA 1.659 57.500 55.803 0.064 0.000 0.838 175 Q CB -0.150 28.558 28.738 -0.049 0.000 0.899 175 Q HN 0.346 nan 8.270 nan 0.000 0.423 176 R N -0.503 119.997 120.500 -0.001 0.000 2.148 176 R HA -0.088 4.229 4.340 -0.039 0.000 0.227 176 R C 2.068 178.338 176.300 -0.049 0.000 1.103 176 R CA 1.246 57.338 56.100 -0.013 0.000 0.983 176 R CB -0.339 29.953 30.300 -0.013 0.000 0.874 176 R HN 0.416 nan 8.270 nan 0.000 0.451 177 G N -0.085 108.633 108.800 -0.136 0.000 2.396 177 G HA2 -0.252 3.684 3.960 -0.039 0.000 0.214 177 G HA3 -0.252 3.684 3.960 -0.039 0.000 0.214 177 G C 1.132 175.849 174.900 -0.306 0.000 1.166 177 G CA 0.189 45.152 45.100 -0.229 0.000 0.793 177 G HN 0.379 nan 8.290 nan 0.000 0.533 178 F N 1.433 121.022 119.950 -0.602 0.000 2.187 178 F HA 0.189 4.692 4.527 -0.039 0.000 0.295 178 F C 2.530 178.286 175.800 -0.074 0.000 1.091 178 F CA 1.083 58.888 58.000 -0.325 0.000 1.308 178 F CB -0.153 38.688 39.000 -0.266 0.000 1.030 178 F HN 0.027 nan 8.300 nan 0.000 0.487 179 R N 0.280 120.724 120.500 -0.095 0.000 2.185 179 R HA -0.188 4.129 4.340 -0.039 0.000 0.247 179 R C 1.317 177.499 176.300 -0.197 0.000 1.159 179 R CA 1.778 57.824 56.100 -0.089 0.000 0.988 179 R CB -0.924 29.440 30.300 0.107 0.000 0.871 179 R HN 0.467 nan 8.270 nan 0.000 0.458 180 T N -2.389 112.062 114.554 -0.170 0.000 3.439 180 T HA 0.010 4.337 4.350 -0.039 0.000 0.251 180 T C 0.862 175.470 174.700 -0.153 0.000 1.108 180 T CA 0.722 62.749 62.100 -0.123 0.000 0.982 180 T CB 0.082 68.915 68.868 -0.058 0.000 1.024 180 T HN 0.330 nan 8.240 nan 0.000 0.573 181 T N -2.238 112.152 114.554 -0.274 0.000 3.328 181 T HA 0.337 4.664 4.350 -0.039 0.000 0.305 181 T C 0.971 175.512 174.700 -0.265 0.000 0.939 181 T CA -0.466 61.498 62.100 -0.227 0.000 0.950 181 T CB -0.464 68.295 68.868 -0.182 0.000 1.182 181 T HN 0.361 nan 8.240 nan 0.000 0.545 182 L N 0.428 121.470 121.223 -0.301 0.000 2.607 182 L HA 0.435 4.752 4.340 -0.039 0.000 0.228 182 L C 1.019 177.821 176.870 -0.114 0.000 1.123 182 L CA 0.390 55.099 54.840 -0.219 0.000 0.890 182 L CB 0.216 42.135 42.059 -0.234 0.000 1.103 182 L HN 0.192 nan 8.230 nan 0.000 0.468 183 D N -1.917 118.419 120.400 -0.107 0.000 2.399 183 D HA -0.007 4.610 4.640 -0.039 0.000 0.269 183 D C 0.447 176.710 176.300 -0.061 0.000 1.105 183 D CA 0.154 54.113 54.000 -0.067 0.000 0.844 183 D CB 0.686 41.454 40.800 -0.053 0.000 1.372 183 D HN 0.038 nan 8.370 nan 0.000 0.517 184 D N 1.720 122.076 120.400 -0.073 0.000 2.344 184 D HA 0.005 4.622 4.640 -0.039 0.000 0.253 184 D C 0.546 176.814 176.300 -0.054 0.000 1.255 184 D CA -0.270 53.696 54.000 -0.057 0.000 0.894 184 D CB 0.883 41.649 40.800 -0.056 0.000 1.067 184 D HN -0.094 nan 8.370 nan 0.000 0.492 185 L N 3.415 124.611 121.223 -0.044 0.000 2.737 185 L HA -0.027 4.290 4.340 -0.039 0.000 0.246 185 L C 1.739 178.583 176.870 -0.043 0.000 1.153 185 L CA 0.394 55.208 54.840 -0.043 0.000 0.920 185 L CB -0.860 41.178 42.059 -0.035 0.000 1.090 185 L HN 0.332 nan 8.230 nan 0.000 0.430 186 S N -2.458 113.216 115.700 -0.043 0.000 2.730 186 S HA 0.468 4.914 4.470 -0.039 0.000 0.244 186 S C 1.119 175.691 174.600 -0.047 0.000 1.022 186 S CA -0.009 58.166 58.200 -0.043 0.000 1.014 186 S CB 0.425 63.604 63.200 -0.035 0.000 0.963 186 S HN 0.388 nan 8.310 nan 0.000 0.540 187 G N 2.431 111.203 108.800 -0.047 0.000 2.333 187 G HA2 -0.258 3.679 3.960 -0.039 0.000 0.296 187 G HA3 -0.258 3.679 3.960 -0.039 0.000 0.296 187 G C 0.833 175.717 174.900 -0.027 0.000 1.059 187 G CA 0.187 45.263 45.100 -0.039 0.000 1.050 187 G HN 0.347 nan 8.290 nan 0.000 0.508 188 R N 0.631 121.115 120.500 -0.026 0.000 2.092 188 R HA 0.010 4.327 4.340 -0.039 0.000 0.231 188 R C 1.870 178.172 176.300 0.003 0.000 1.119 188 R CA 1.466 57.558 56.100 -0.014 0.000 0.970 188 R CB -0.814 29.476 30.300 -0.017 0.000 0.864 188 R HN 1.903 nan 8.270 nan 0.000 0.440 189 S N -0.359 115.349 115.700 0.013 0.000 3.162 189 S HA -0.264 4.182 4.470 -0.039 0.000 0.840 189 S C -0.406 174.250 174.600 0.093 0.000 0.985 189 S CA 0.306 58.536 58.200 0.050 0.000 1.295 189 S CB -1.700 61.516 63.200 0.026 0.000 1.006 189 S HN 0.381 nan 8.310 nan 0.000 0.370 190 Y N 5.270 125.603 120.300 0.054 0.000 2.544 190 Y HA 0.506 5.032 4.550 -0.039 0.000 0.330 190 Y C 0.067 176.010 175.900 0.071 0.000 1.136 190 Y CA -0.569 57.582 58.100 0.085 0.000 1.417 190 Y CB 0.571 39.152 38.460 0.201 0.000 1.229 190 Y HN 0.744 nan 8.280 nan 0.000 0.532 191 V N 9.218 128.916 119.914 -0.360 0.000 2.394 191 V HA 0.205 4.302 4.120 -0.039 0.000 0.282 191 V C 0.230 175.890 176.094 -0.724 0.000 1.031 191 V CA -0.929 61.102 62.300 -0.448 0.000 0.881 191 V CB 1.188 32.910 31.823 -0.169 0.000 0.982 191 V HN 0.948 nan 8.190 nan 0.000 0.451 192 M N 5.278 124.438 119.600 -0.733 0.000 2.143 192 M HA 0.282 4.738 4.480 -0.039 0.000 0.348 192 M C 0.515 176.712 176.300 -0.172 0.000 1.375 192 M CA 0.076 55.107 55.300 -0.447 0.000 1.124 192 M CB 0.772 33.193 32.600 -0.298 0.000 1.669 192 M HN 0.933 nan 8.290 nan 0.000 0.469 193 T N 2.769 117.293 114.554 -0.051 0.000 2.874 193 T HA 0.531 4.858 4.350 -0.039 0.000 0.281 193 T C 1.145 175.821 174.700 -0.041 0.000 0.994 193 T CA -0.140 61.940 62.100 -0.033 0.000 1.015 193 T CB 1.395 70.269 68.868 0.009 0.000 1.028 193 T HN 0.805 nan 8.240 nan 0.000 0.523 194 A N 1.903 124.697 122.820 -0.043 0.000 1.892 194 A HA -0.107 4.190 4.320 -0.039 0.000 0.218 194 A C 2.046 179.598 177.584 -0.053 0.000 1.188 194 A CA 2.183 54.191 52.037 -0.049 0.000 0.631 194 A CB -1.223 17.753 19.000 -0.039 0.000 0.822 194 A HN 0.934 nan 8.150 nan 0.000 0.447 195 E N 0.342 120.516 120.200 -0.044 0.000 2.333 195 E HA -0.113 4.214 4.350 -0.039 0.000 0.198 195 E C 1.231 177.783 176.600 -0.080 0.000 1.007 195 E CA 1.411 57.778 56.400 -0.056 0.000 0.845 195 E CB -0.351 29.325 29.700 -0.040 0.000 0.766 195 E HN 0.750 nan 8.360 nan 0.000 0.507 196 D N -0.954 119.409 120.400 -0.062 0.000 2.201 196 D HA -0.036 4.580 4.640 -0.039 0.000 0.209 196 D C 1.778 177.994 176.300 -0.139 0.000 0.961 196 D CA 0.423 54.371 54.000 -0.086 0.000 0.861 196 D CB 0.007 40.825 40.800 0.031 0.000 0.997 196 D HN -0.035 nan 8.370 nan 0.000 0.486 197 V N 0.982 120.832 119.914 -0.107 0.000 2.287 197 V HA -0.256 3.841 4.120 -0.039 0.000 0.248 197 V C 1.919 177.942 176.094 -0.118 0.000 1.053 197 V CA 1.888 64.112 62.300 -0.126 0.000 1.027 197 V CB -0.405 31.348 31.823 -0.116 0.000 0.646 197 V HN 0.152 nan 8.190 nan 0.000 0.447 198 D N -0.262 120.077 120.400 -0.101 0.000 2.133 198 D HA -0.188 4.429 4.640 -0.039 0.000 0.195 198 D C 2.099 178.325 176.300 -0.123 0.000 0.997 198 D CA 1.340 55.291 54.000 -0.081 0.000 0.840 198 D CB -0.202 40.557 40.800 -0.068 0.000 0.947 198 D HN 0.340 nan 8.370 nan 0.000 0.452 199 L N -0.018 121.058 121.223 -0.246 0.000 2.079 199 L HA -0.178 4.139 4.340 -0.039 0.000 0.210 199 L C 2.425 178.945 176.870 -0.584 0.000 1.081 199 L CA 1.763 56.311 54.840 -0.487 0.000 0.752 199 L CB -0.697 40.843 42.059 -0.864 0.000 0.896 199 L HN 0.298 nan 8.230 nan 0.000 0.433 200 T N -3.127 111.190 114.554 -0.396 0.000 2.995 200 T HA -0.073 4.254 4.350 -0.039 0.000 0.269 200 T C 1.693 176.504 174.700 0.185 0.000 1.091 200 T CA 0.548 62.653 62.100 0.007 0.000 1.128 200 T CB -0.209 68.711 68.868 0.088 0.000 0.891 200 T HN 0.255 nan 8.240 nan 0.000 0.492 201 L N 0.642 121.922 121.223 0.095 0.000 2.446 201 L HA 0.241 4.558 4.340 -0.039 0.000 0.219 201 L C 1.703 178.678 176.870 0.176 0.000 1.116 201 L CA 0.555 55.481 54.840 0.143 0.000 0.844 201 L CB -0.276 41.831 42.059 0.080 0.000 0.970 201 L HN 0.320 nan 8.230 nan 0.000 0.457 202 N N -1.007 117.806 118.700 0.188 0.000 2.321 202 N HA -0.048 4.668 4.740 -0.039 0.000 0.242 202 N C 0.994 176.705 175.510 0.336 0.000 1.141 202 N CA -0.111 53.062 53.050 0.206 0.000 0.864 202 N CB 0.361 38.935 38.487 0.145 0.000 1.100 202 N HN 0.339 nan 8.380 nan 0.000 0.510 203 W N 2.136 123.572 121.300 0.226 0.000 2.374 203 W HA -0.013 4.625 4.660 -0.037 0.000 0.288 203 W C 1.957 178.550 176.519 0.124 0.000 1.218 203 W CA 1.355 58.854 57.345 0.258 0.000 1.245 203 W CB -0.433 29.177 29.460 0.250 0.000 1.126 203 W HN 0.049 nan 8.180 nan 0.000 0.545 204 G N 0.234 109.106 108.800 0.120 0.000 2.434 204 G HA2 -0.259 3.678 3.960 -0.039 0.000 0.214 204 G HA3 -0.259 3.678 3.960 -0.039 0.000 0.214 204 G C 1.630 176.497 174.900 -0.055 0.000 1.202 204 G CA 1.067 46.127 45.100 -0.066 0.000 0.788 204 G HN 0.245 nan 8.290 nan 0.000 0.539 205 R N -0.167 120.355 120.500 0.035 0.000 2.091 205 R HA 0.049 4.366 4.340 -0.039 0.000 0.238 205 R C 2.661 178.991 176.300 0.050 0.000 1.136 205 R CA 0.986 57.114 56.100 0.046 0.000 0.959 205 R CB -0.468 29.879 30.300 0.079 0.000 0.856 205 R HN 0.316 nan 8.270 nan 0.000 0.437 206 L N -0.216 121.060 121.223 0.088 0.000 2.093 206 L HA -0.145 4.171 4.340 -0.039 0.000 0.208 206 L C 2.331 179.204 176.870 0.005 0.000 1.085 206 L CA 1.038 55.946 54.840 0.113 0.000 0.755 206 L CB -0.279 41.925 42.059 0.242 0.000 0.904 206 L HN 0.137 nan 8.230 nan 0.000 0.435 207 S N -0.842 114.782 115.700 -0.127 0.000 2.399 207 S HA -0.137 4.310 4.470 -0.039 0.000 0.231 207 S C 2.154 176.668 174.600 -0.143 0.000 1.022 207 S CA 1.387 59.445 58.200 -0.236 0.000 0.983 207 S CB -0.023 62.876 63.200 -0.502 0.000 0.803 207 S HN 0.393 nan 8.310 nan 0.000 0.480 208 S N 0.580 116.223 115.700 -0.094 0.000 2.414 208 S HA 0.034 4.481 4.470 -0.039 0.000 0.227 208 S C 1.837 176.434 174.600 -0.004 0.000 1.022 208 S CA 0.674 58.843 58.200 -0.052 0.000 0.958 208 S CB -0.040 63.140 63.200 -0.033 0.000 0.797 208 S HN 0.347 nan 8.310 nan 0.000 0.493 209 V N 1.680 121.607 119.914 0.022 0.000 2.685 209 V HA 0.107 4.204 4.120 -0.039 0.000 0.244 209 V C 2.041 178.169 176.094 0.057 0.000 1.054 209 V CA 0.787 63.122 62.300 0.057 0.000 1.076 209 V CB -0.616 31.260 31.823 0.089 0.000 0.725 209 V HN 0.363 nan 8.190 nan 0.000 0.467 210 L N 0.147 121.391 121.223 0.036 0.000 2.127 210 L HA -0.121 4.196 4.340 -0.039 0.000 0.211 210 L C -0.112 176.758 176.870 0.001 0.000 1.089 210 L CA 1.614 56.464 54.840 0.016 0.000 0.757 210 L CB -1.659 40.380 42.059 -0.032 0.000 0.899 210 L HN 0.347 nan 8.230 nan 0.000 0.434 211 P HA -0.171 nan 4.420 nan 0.000 0.220 211 P C 0.573 177.868 177.300 -0.008 0.000 1.144 211 P CA 1.340 64.434 63.100 -0.010 0.000 0.800 211 P CB -0.026 31.675 31.700 0.002 0.000 0.772 212 D N -2.611 117.801 120.400 0.021 0.000 2.325 212 D HA -0.009 4.608 4.640 -0.039 0.000 0.234 212 D C 0.055 176.319 176.300 -0.060 0.000 1.122 212 D CA -0.010 54.016 54.000 0.044 0.000 0.850 212 D CB -0.393 40.466 40.800 0.099 0.000 0.921 212 D HN 0.232 nan 8.370 nan 0.000 0.513 213 Y N 1.123 121.233 120.300 -0.317 0.000 2.304 213 Y HA 0.119 4.646 4.550 -0.038 0.000 0.328 213 Y C 0.585 176.091 175.900 -0.655 0.000 1.123 213 Y CA 0.169 58.083 58.100 -0.310 0.000 1.218 213 Y CB 0.542 38.896 38.460 -0.177 0.000 1.207 213 Y HN 0.039 nan 8.280 nan 0.000 0.495 214 H N 4.191 122.925 119.070 -0.560 0.000 3.043 214 H HA 0.240 4.770 4.556 -0.045 0.000 0.244 214 H C 0.808 175.859 175.328 -0.462 0.000 1.199 214 H CA 0.261 56.117 56.048 -0.319 0.000 0.956 214 H CB 0.711 30.384 29.762 -0.149 0.000 2.305 214 H HN 0.979 nan 8.280 nan 0.000 0.665 215 G N 1.351 109.556 108.800 -0.992 0.000 2.159 215 G HA2 -0.223 3.714 3.960 -0.039 0.000 0.170 215 G HA3 -0.223 3.714 3.960 -0.039 0.000 0.170 215 G C 0.081 174.744 174.900 -0.396 0.000 1.007 215 G CA -0.584 44.227 45.100 -0.482 0.000 0.672 215 G HN 0.227 nan 8.290 nan 0.000 0.507 216 Q N 0.585 120.037 119.800 -0.580 0.000 2.479 216 Q HA 0.350 4.667 4.340 -0.039 0.000 0.267 216 Q C 1.164 177.135 176.000 -0.048 0.000 1.071 216 Q CA 0.467 56.142 55.803 -0.214 0.000 0.935 216 Q CB 0.605 29.254 28.738 -0.149 0.000 1.295 216 Q HN 0.201 nan 8.270 nan 0.000 0.476 217 D N -0.549 119.843 120.400 -0.014 0.000 2.178 217 D HA -0.053 4.564 4.640 -0.039 0.000 0.201 217 D C 0.126 176.457 176.300 0.051 0.000 0.980 217 D CA 1.291 55.305 54.000 0.023 0.000 0.842 217 D CB 0.191 40.995 40.800 0.007 0.000 0.948 217 D HN 0.490 nan 8.370 nan 0.000 0.472 218 S N -1.661 114.059 115.700 0.033 0.000 2.588 218 S HA 0.557 5.004 4.470 -0.039 0.000 0.269 218 S C -1.140 173.457 174.600 -0.005 0.000 1.157 218 S CA -0.972 57.245 58.200 0.028 0.000 0.824 218 S CB 2.146 65.315 63.200 -0.052 0.000 1.126 218 S HN -0.190 nan 8.310 nan 0.000 0.464 219 V N 1.782 121.701 119.914 0.009 0.000 2.656 219 V HA 0.745 4.842 4.120 -0.039 0.000 0.307 219 V C -0.929 175.048 176.094 -0.194 0.000 1.051 219 V CA -0.651 61.644 62.300 -0.008 0.000 0.893 219 V CB 1.897 33.861 31.823 0.235 0.000 0.999 219 V HN 0.920 nan 8.190 nan 0.000 0.426 220 R N 3.735 124.031 120.500 -0.340 0.000 2.514 220 R HA 0.606 4.923 4.340 -0.039 0.000 0.296 220 R C -1.761 174.445 176.300 -0.157 0.000 1.012 220 R CA -0.571 55.281 56.100 -0.413 0.000 0.897 220 R CB 2.094 31.841 30.300 -0.923 0.000 1.184 220 R HN 0.409 nan 8.270 nan 0.000 0.440 221 V N 2.592 122.467 119.914 -0.064 0.000 2.340 221 V HA 0.434 4.531 4.120 -0.039 0.000 0.277 221 V C 1.003 177.129 176.094 0.052 0.000 1.017 221 V CA 0.272 62.605 62.300 0.056 0.000 0.820 221 V CB 0.801 32.668 31.823 0.074 0.000 1.028 221 V HN 1.095 nan 8.190 nan 0.000 0.436 222 G N 5.483 114.355 108.800 0.121 0.000 2.565 222 G HA2 -0.313 3.624 3.960 -0.039 0.000 0.295 222 G HA3 -0.313 3.624 3.960 -0.039 0.000 0.295 222 G C 0.897 175.828 174.900 0.052 0.000 1.165 222 G CA 0.792 45.948 45.100 0.093 0.000 0.977 222 G HN 0.565 nan 8.290 nan 0.000 0.546 223 R N 0.055 120.558 120.500 0.005 0.000 2.246 223 R HA 0.281 4.598 4.340 -0.039 0.000 0.199 223 R C 1.074 177.314 176.300 -0.101 0.000 0.984 223 R CA 0.234 56.316 56.100 -0.030 0.000 1.015 223 R CB -0.062 30.222 30.300 -0.027 0.000 0.930 223 R HN 0.498 nan 8.270 nan 0.000 0.475 224 I N 1.723 122.211 120.570 -0.137 0.000 2.496 224 I HA -0.012 4.135 4.170 -0.039 0.000 0.285 224 I C 0.187 176.041 176.117 -0.439 0.000 1.080 224 I CA 0.223 61.353 61.300 -0.283 0.000 1.404 224 I CB 1.120 38.973 38.000 -0.245 0.000 1.403 224 I HN 0.014 nan 8.210 nan 0.000 0.539 225 S N 5.912 121.242 115.700 -0.616 0.000 2.572 225 S HA 0.681 5.128 4.470 -0.039 0.000 0.274 225 S C -1.023 173.166 174.600 -0.686 0.000 1.150 225 S CA -0.843 57.000 58.200 -0.596 0.000 0.944 225 S CB 1.134 64.139 63.200 -0.324 0.000 1.071 225 S HN 0.273 nan 8.310 nan 0.000 0.479 226 F N 1.329 121.241 119.950 -0.064 0.000 2.480 226 F HA 0.770 5.272 4.527 -0.042 0.000 0.329 226 F C 1.200 176.977 175.800 -0.039 0.000 1.091 226 F CA -0.807 57.164 58.000 -0.048 0.000 0.972 226 F CB 2.268 41.233 39.000 -0.057 0.000 1.150 226 F HN 0.901 nan 8.300 nan 0.000 0.467 227 G N 0.259 109.146 108.800 0.144 0.000 3.735 227 G HA2 0.445 4.382 3.960 -0.039 0.000 0.283 227 G HA3 0.445 4.382 3.960 -0.039 0.000 0.283 227 G C -0.783 174.170 174.900 0.089 0.000 1.007 227 G CA 0.101 45.251 45.100 0.083 0.000 0.821 227 G HN 0.715 nan 8.290 nan 0.000 0.505 228 S N -1.375 114.384 115.700 0.098 0.000 2.608 228 S HA 0.223 4.669 4.470 -0.039 0.000 0.285 228 S C 0.470 175.065 174.600 -0.008 0.000 1.108 228 S CA -0.618 57.623 58.200 0.067 0.000 0.858 228 S CB 0.780 64.006 63.200 0.043 0.000 1.077 228 S HN 0.085 nan 8.310 nan 0.000 0.450 229 I N 1.423 121.968 120.570 -0.041 0.000 2.657 229 I HA -0.203 3.944 4.170 -0.039 0.000 0.261 229 I C 1.503 177.519 176.117 -0.169 0.000 1.212 229 I CA 1.298 62.473 61.300 -0.209 0.000 1.453 229 I CB -0.273 37.646 38.000 -0.134 0.000 1.092 229 I HN 0.674 nan 8.210 nan 0.000 0.452 230 N N 0.647 119.297 118.700 -0.085 0.000 2.395 230 N HA 0.009 4.726 4.740 -0.039 0.000 0.175 230 N C 1.782 177.250 175.510 -0.070 0.000 1.029 230 N CA 1.025 54.030 53.050 -0.074 0.000 0.897 230 N CB 0.115 38.581 38.487 -0.035 0.000 0.991 230 N HN 0.373 nan 8.380 nan 0.000 0.441 231 A N 1.114 123.914 122.820 -0.033 0.000 2.066 231 A HA 0.040 4.337 4.320 -0.039 0.000 0.218 231 A C 2.133 179.666 177.584 -0.084 0.000 1.157 231 A CA 0.468 52.529 52.037 0.041 0.000 0.670 231 A CB -0.274 18.827 19.000 0.168 0.000 0.804 231 A HN 0.116 nan 8.150 nan 0.000 0.453 232 I N -0.518 119.843 120.570 -0.350 0.000 2.206 232 I HA -0.182 3.965 4.170 -0.039 0.000 0.239 232 I C 2.092 177.916 176.117 -0.489 0.000 1.078 232 I CA 1.015 61.828 61.300 -0.813 0.000 1.367 232 I CB -0.377 37.193 38.000 -0.717 0.000 1.078 232 I HN 0.231 nan 8.210 nan 0.000 0.413 233 L N 0.740 121.783 121.223 -0.300 0.000 2.353 233 L HA -0.096 4.221 4.340 -0.039 0.000 0.220 233 L C 2.457 179.251 176.870 -0.127 0.000 1.133 233 L CA 1.046 55.771 54.840 -0.192 0.000 0.798 233 L CB -1.023 40.946 42.059 -0.150 0.000 0.922 233 L HN 0.337 nan 8.230 nan 0.000 0.445 234 G N -1.359 107.377 108.800 -0.107 0.000 2.598 234 G HA2 -0.118 3.818 3.960 -0.039 0.000 0.215 234 G HA3 -0.118 3.818 3.960 -0.039 0.000 0.215 234 G C 1.561 176.458 174.900 -0.004 0.000 1.131 234 G CA 0.839 45.915 45.100 -0.040 0.000 0.785 234 G HN 0.370 nan 8.290 nan 0.000 0.539 235 S N -1.599 114.087 115.700 -0.023 0.000 2.670 235 S HA 0.283 4.730 4.470 -0.039 0.000 0.241 235 S C 0.099 174.790 174.600 0.152 0.000 1.077 235 S CA -0.192 58.061 58.200 0.089 0.000 0.899 235 S CB 1.190 64.522 63.200 0.218 0.000 0.835 235 S HN 0.012 nan 8.310 nan 0.000 0.481 236 V N 1.662 121.586 119.914 0.016 0.000 2.487 236 V HA 0.746 4.843 4.120 -0.039 0.000 0.298 236 V C 0.417 176.475 176.094 -0.060 0.000 1.028 236 V CA -0.207 62.124 62.300 0.051 0.000 0.860 236 V CB 1.459 33.292 31.823 0.018 0.000 0.991 236 V HN 0.316 nan 8.190 nan 0.000 0.427 237 A N 4.569 127.338 122.820 -0.085 0.000 2.026 237 A HA 0.546 4.843 4.320 -0.039 0.000 0.201 237 A C 0.051 177.581 177.584 -0.089 0.000 1.318 237 A CA 0.356 52.332 52.037 -0.101 0.000 0.857 237 A CB 0.372 19.302 19.000 -0.118 0.000 0.939 237 A HN 0.578 nan 8.150 nan 0.000 0.476 238 L N 1.303 122.475 121.223 -0.085 0.000 2.406 238 L HA 0.611 4.927 4.340 -0.039 0.000 0.272 238 L C -0.820 176.176 176.870 0.211 0.000 0.980 238 L CA -0.606 54.236 54.840 0.003 0.000 0.831 238 L CB 1.733 43.768 42.059 -0.040 0.000 1.253 238 L HN 0.425 nan 8.230 nan 0.000 0.406 239 I N 1.793 122.438 120.570 0.125 0.000 2.648 239 I HA 0.507 4.654 4.170 -0.039 0.000 0.304 239 I C -0.349 175.663 176.117 -0.175 0.000 1.009 239 I CA -0.991 60.309 61.300 0.000 0.000 1.114 239 I CB 1.594 39.531 38.000 -0.105 0.000 1.293 239 I HN 0.487 nan 8.210 nan 0.000 0.449 240 L N 2.927 123.768 121.223 -0.636 0.000 2.461 240 L HA 0.103 4.420 4.340 -0.039 0.000 0.259 240 L C 0.647 177.348 176.870 -0.281 0.000 1.248 240 L CA 0.151 54.658 54.840 -0.554 0.000 0.823 240 L CB -0.076 41.491 42.059 -0.820 0.000 1.111 240 L HN 0.694 nan 8.230 nan 0.000 0.516 241 N N 0.041 118.624 118.700 -0.195 0.000 2.518 241 N HA 0.210 4.927 4.740 -0.039 0.000 0.254 241 N C -1.083 174.335 175.510 -0.154 0.000 0.979 241 N CA -0.421 52.564 53.050 -0.108 0.000 0.930 241 N CB 1.228 39.703 38.487 -0.021 0.000 1.152 241 N HN 0.523 nan 8.380 nan 0.000 0.505 242 c N 3.484 121.971 118.600 -0.188 0.000 2.557 242 c HA 0.399 4.946 4.570 -0.039 0.000 0.281 242 c C 0.207 174.106 174.090 -0.319 0.000 1.490 242 c CA -0.400 55.722 56.329 -0.345 0.000 1.771 242 c CB -2.257 40.097 42.510 -0.260 0.000 2.887 242 c HN 0.923 nan 8.230 nan 0.000 0.527 258 P HA 0.144 nan 4.420 nan 0.000 0.263 258 P C 0.166 177.695 177.300 0.381 0.000 1.195 258 P CA 0.269 63.549 63.100 0.300 0.000 0.762 258 P CB 0.944 32.783 31.700 0.232 0.000 0.799 259 S N 2.380 118.218 115.700 0.230 0.000 2.562 259 S HA 0.114 4.561 4.470 -0.039 0.000 0.281 259 S C 1.225 175.894 174.600 0.114 0.000 1.333 259 S CA -0.267 58.023 58.200 0.151 0.000 1.052 259 S CB 0.138 63.382 63.200 0.074 0.000 0.884 259 S HN 0.346 nan 8.310 nan 0.000 0.506 260 M N 2.418 122.046 119.600 0.046 0.000 2.510 260 M HA 0.097 4.554 4.480 -0.039 0.000 0.256 260 M C 0.644 176.922 176.300 -0.037 0.000 1.132 260 M CA -0.038 55.281 55.300 0.032 0.000 1.105 260 M CB -0.129 32.499 32.600 0.047 0.000 1.375 260 M HN 0.511 nan 8.290 nan 0.000 0.477 261 c N 3.430 121.972 118.600 -0.097 0.000 2.634 261 c HA 0.136 4.683 4.570 -0.039 0.000 0.417 261 c C -1.253 172.801 174.090 -0.060 0.000 1.334 261 c CA -1.176 55.076 56.329 -0.129 0.000 1.829 261 c CB -0.468 41.943 42.510 -0.166 0.000 2.665 261 c HN 0.305 nan 8.230 nan 0.000 0.614 262 P HA 0.223 nan 4.420 nan 0.000 0.272 262 P C -0.484 176.809 177.300 -0.012 0.000 1.230 262 P CA 0.035 63.128 63.100 -0.012 0.000 0.788 262 P CB 0.420 32.118 31.700 -0.003 0.000 0.949 263 A N 2.247 125.071 122.820 0.007 0.000 2.608 263 A HA -0.130 4.167 4.320 -0.039 0.000 0.246 263 A C 0.587 178.173 177.584 0.003 0.000 0.998 263 A CA 0.487 52.530 52.037 0.010 0.000 0.796 263 A CB -0.947 18.063 19.000 0.016 0.000 0.895 263 A HN 0.543 nan 8.150 nan 0.000 0.508 264 D N 1.969 122.372 120.400 0.004 0.000 2.570 264 D HA 0.202 4.818 4.640 -0.039 0.000 0.243 264 D C 1.531 177.839 176.300 0.014 0.000 1.171 264 D CA 2.191 56.195 54.000 0.005 0.000 0.879 264 D CB 0.255 41.071 40.800 0.027 0.000 1.143 264 D HN 1.210 nan 8.370 nan 0.000 0.511 265 G N 3.723 112.529 108.800 0.010 0.000 2.212 265 G HA2 -0.399 3.538 3.960 -0.039 0.000 0.266 265 G HA3 -0.399 3.538 3.960 -0.039 0.000 0.266 265 G C 1.350 176.260 174.900 0.017 0.000 0.978 265 G CA 0.633 45.744 45.100 0.018 0.000 0.632 265 G HN 0.556 nan 8.290 nan 0.000 0.537 266 R N -0.173 120.335 120.500 0.013 0.000 2.082 266 R HA 0.094 4.411 4.340 -0.039 0.000 0.228 266 R C 1.171 177.483 176.300 0.020 0.000 1.140 266 R CA 1.718 57.828 56.100 0.017 0.000 0.920 266 R CB -0.375 29.934 30.300 0.016 0.000 0.828 266 R HN 0.322 nan 8.270 nan 0.000 0.430 267 V N 2.789 122.714 119.914 0.019 0.000 2.461 267 V HA 0.166 4.263 4.120 -0.039 0.000 0.275 267 V C 0.061 176.173 176.094 0.031 0.000 1.047 267 V CA -0.072 62.246 62.300 0.029 0.000 0.955 267 V CB 0.992 32.832 31.823 0.029 0.000 0.988 267 V HN 0.435 nan 8.190 nan 0.000 0.471 268 R N 3.279 123.808 120.500 0.048 0.000 2.817 268 R HA 0.830 5.147 4.340 -0.039 0.000 0.268 268 R C -0.201 176.149 176.300 0.084 0.000 1.027 268 R CA -0.988 55.146 56.100 0.056 0.000 0.928 268 R CB 1.722 32.052 30.300 0.051 0.000 1.228 268 R HN 0.662 nan 8.270 nan 0.000 0.469 269 G N 1.270 110.124 108.800 0.090 0.000 2.335 269 G HA2 0.568 4.505 3.960 -0.039 0.000 0.314 269 G HA3 0.568 4.505 3.960 -0.039 0.000 0.314 269 G C -0.584 174.392 174.900 0.127 0.000 1.129 269 G CA -0.813 44.359 45.100 0.119 0.000 0.912 269 G HN 0.405 nan 8.290 nan 0.000 0.443 270 I N 1.870 122.540 120.570 0.167 0.000 2.378 270 I HA 0.316 4.463 4.170 -0.039 0.000 0.291 270 I C -0.101 176.153 176.117 0.228 0.000 0.992 270 I CA -0.500 60.901 61.300 0.168 0.000 1.154 270 I CB 2.396 40.482 38.000 0.144 0.000 1.315 270 I HN 0.285 nan 8.210 nan 0.000 0.448 271 T N 3.955 118.622 114.554 0.189 0.000 2.797 271 T HA 0.461 4.788 4.350 -0.039 0.000 0.279 271 T C -1.031 173.808 174.700 0.232 0.000 0.991 271 T CA -0.550 61.668 62.100 0.197 0.000 0.979 271 T CB 0.985 69.918 68.868 0.109 0.000 0.943 271 T HN 0.501 nan 8.240 nan 0.000 0.444 272 H N 2.188 121.358 119.070 0.168 0.000 3.042 272 H HA 0.403 4.938 4.556 -0.035 0.000 0.345 272 H C -0.093 175.315 175.328 0.133 0.000 1.052 272 H CA -0.320 55.804 56.048 0.127 0.000 1.311 272 H CB 0.680 30.509 29.762 0.111 0.000 1.810 272 H HN 0.652 nan 8.280 nan 0.000 0.505 273 N N 3.933 122.378 118.700 -0.425 0.000 2.746 273 N HA -0.219 4.498 4.740 -0.039 0.000 0.250 273 N C -0.791 174.687 175.510 -0.054 0.000 1.055 273 N CA 1.337 54.260 53.050 -0.212 0.000 0.699 273 N CB -0.745 37.704 38.487 -0.064 0.000 0.919 273 N HN 0.902 nan 8.380 nan 0.000 0.548 274 K N -1.670 118.694 120.400 -0.058 0.000 3.088 274 K HA -0.213 4.084 4.320 -0.039 0.000 0.273 274 K C -0.591 176.002 176.600 -0.011 0.000 1.111 274 K CA 1.465 57.732 56.287 -0.034 0.000 0.803 274 K CB -1.507 30.971 32.500 -0.037 0.000 1.226 274 K HN 0.584 nan 8.250 nan 0.000 0.485 275 I N 1.032 121.621 120.570 0.031 0.000 2.498 275 I HA 0.220 4.367 4.170 -0.039 0.000 0.290 275 I C -0.556 175.564 176.117 0.004 0.000 1.032 275 I CA -1.218 60.070 61.300 -0.020 0.000 1.073 275 I CB 1.655 39.642 38.000 -0.021 0.000 1.251 275 I HN -0.116 nan 8.210 nan 0.000 0.426 276 L N 6.903 128.080 121.223 -0.077 0.000 2.257 276 L HA 0.491 4.808 4.340 -0.039 0.000 0.290 276 L C -1.394 175.438 176.870 -0.063 0.000 1.044 276 L CA 0.008 54.857 54.840 0.016 0.000 0.810 276 L CB 0.160 42.257 42.059 0.062 0.000 1.193 276 L HN 0.440 nan 8.230 nan 0.000 0.425 277 W N 3.277 124.622 121.300 0.075 0.000 2.671 277 W HA 0.455 5.120 4.660 0.008 0.000 0.360 277 W C -0.189 176.364 176.519 0.057 0.000 1.128 277 W CA -0.490 56.892 57.345 0.061 0.000 1.184 277 W CB 0.953 30.443 29.460 0.050 0.000 1.415 277 W HN 0.598 nan 8.180 nan 0.000 0.604 278 D N -0.501 120.104 120.400 0.341 0.000 2.225 278 D HA 0.085 4.702 4.640 -0.039 0.000 0.249 278 D C 1.045 177.458 176.300 0.188 0.000 1.052 278 D CA -0.158 53.966 54.000 0.207 0.000 0.909 278 D CB 1.735 42.628 40.800 0.154 0.000 1.186 278 D HN 0.425 nan 8.370 nan 0.000 0.431 279 S N 1.808 117.579 115.700 0.119 0.000 2.419 279 S HA -0.188 4.259 4.470 -0.039 0.000 0.233 279 S C 1.756 176.382 174.600 0.044 0.000 1.016 279 S CA 1.038 59.280 58.200 0.070 0.000 0.974 279 S CB -0.318 62.913 63.200 0.052 0.000 0.786 279 S HN 0.445 nan 8.310 nan 0.000 0.492 280 S N 1.311 117.045 115.700 0.057 0.000 2.355 280 S HA -0.047 4.400 4.470 -0.039 0.000 0.222 280 S C 2.086 176.708 174.600 0.037 0.000 1.031 280 S CA 1.585 59.810 58.200 0.042 0.000 0.993 280 S CB -0.918 62.312 63.200 0.050 0.000 0.859 280 S HN 0.715 nan 8.310 nan 0.000 0.453 281 T N 2.888 117.488 114.554 0.077 0.000 2.720 281 T HA 0.008 4.335 4.350 -0.039 0.000 0.268 281 T C 1.708 176.385 174.700 -0.038 0.000 1.037 281 T CA 0.934 63.080 62.100 0.076 0.000 1.144 281 T CB -0.366 68.628 68.868 0.211 0.000 0.864 281 T HN 0.220 nan 8.240 nan 0.000 0.444 282 L N 0.388 121.554 121.223 -0.095 0.000 2.005 282 L HA -0.013 4.304 4.340 -0.039 0.000 0.207 282 L C 3.061 179.840 176.870 -0.151 0.000 1.072 282 L CA 1.521 56.215 54.840 -0.244 0.000 0.744 282 L CB -1.232 40.676 42.059 -0.253 0.000 0.895 282 L HN 0.353 nan 8.230 nan 0.000 0.433 283 G N -0.171 108.579 108.800 -0.083 0.000 2.513 283 G HA2 -0.342 3.595 3.960 -0.039 0.000 0.219 283 G HA3 -0.342 3.595 3.960 -0.039 0.000 0.219 283 G C 1.732 176.597 174.900 -0.059 0.000 1.160 283 G CA 1.066 46.129 45.100 -0.061 0.000 0.767 283 G HN 0.497 nan 8.290 nan 0.000 0.571 284 A N 1.002 123.795 122.820 -0.045 0.000 1.933 284 A HA 0.002 4.299 4.320 -0.039 0.000 0.218 284 A C 2.380 179.932 177.584 -0.052 0.000 1.175 284 A CA 1.612 53.628 52.037 -0.035 0.000 0.628 284 A CB -0.409 18.583 19.000 -0.014 0.000 0.814 284 A HN 0.888 nan 8.150 nan 0.000 0.444 285 I N -3.985 116.533 120.570 -0.086 0.000 3.793 285 I HA 0.244 4.391 4.170 -0.039 0.000 0.315 285 I C 1.077 177.127 176.117 -0.112 0.000 1.275 285 I CA 0.425 61.666 61.300 -0.098 0.000 1.214 285 I CB 0.046 37.968 38.000 -0.131 0.000 1.018 285 I HN 0.103 nan 8.210 nan 0.000 0.439 286 L N 0.732 121.887 121.223 -0.114 0.000 2.607 286 L HA 0.335 4.652 4.340 -0.039 0.000 0.228 286 L C 0.827 177.653 176.870 -0.073 0.000 1.123 286 L CA 0.021 54.797 54.840 -0.107 0.000 0.890 286 L CB 0.085 42.069 42.059 -0.125 0.000 1.103 286 L HN 0.271 nan 8.230 nan 0.000 0.468 287 M N 0.952 120.517 119.600 -0.058 0.000 2.266 287 M HA 0.131 4.588 4.480 -0.039 0.000 0.340 287 M C -0.266 176.012 176.300 -0.037 0.000 1.486 287 M CA 0.232 55.506 55.300 -0.042 0.000 1.209 287 M CB 0.343 32.923 32.600 -0.033 0.000 1.714 287 M HN -0.071 nan 8.290 nan 0.000 0.459 288 R N 3.542 124.021 120.500 -0.035 0.000 2.409 288 R HA 0.378 4.695 4.340 -0.039 0.000 0.313 288 R C -1.083 175.203 176.300 -0.024 0.000 0.953 288 R CA -0.586 55.496 56.100 -0.030 0.000 0.849 288 R CB 0.967 31.247 30.300 -0.033 0.000 1.171 288 R HN 0.638 nan 8.270 nan 0.000 0.458 289 R N 1.798 122.286 120.500 -0.019 0.000 2.338 289 R HA 0.761 5.078 4.340 -0.039 0.000 0.317 289 R C -0.975 175.317 176.300 -0.014 0.000 0.968 289 R CA -0.428 55.662 56.100 -0.016 0.000 0.849 289 R CB 1.617 31.909 30.300 -0.014 0.000 1.128 289 R HN 0.554 nan 8.270 nan 0.000 0.448 290 T N 0.000 114.546 114.554 -0.013 0.000 3.816 290 T HA 0.000 4.327 4.350 -0.039 0.000 0.228 290 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 290 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 290 T HN 0.000 nan 8.240 nan 0.000 0.658