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 1bwk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFVKDFKPQA LGDTNLFKPI KIGNNELLHR AVIPPLTRMR ALHPGNIPNR DATA SEQUENCE DWAVEYYTQR AQRPGTMIIT EGAFISPQAG GYDNAPGVWS EEQMVEWTKI DATA SEQUENCE FNAIHEKKSF VWVQLWVLGW AAFPDNLARD GLRYDSASDN VFMDAEQEAK DATA SEQUENCE AKKANNPQHS LTKDEIKQYI KEYVQAAKNS IAAGADGVEI NSANGYLLNQ DATA SEQUENCE FLDPHSNTRT DEYGGSIENR ARFTLEVVDA LVEAIGHEKV GLRLSPYGVF DATA SEQUENCE NSMSGGAETG IVAQYAYVAG ELEKRAKAGK RLAFVHLVEP RVTNPFLTEG DATA SEQUENCE EGEYEGGSND FVYSIWKGPV IRAGNFALHP EVVREEVKDK RTLIGYGRFF DATA SEQUENCE ISNPDLVDRL EKGLPLNKYD RDTFYQMSAH GYIDYPTYEE ALKLGWDKS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.368 174.600 -0.388 0.000 1.055 1 S CA 0.000 57.579 58.200 -1.035 0.000 1.107 1 S CB 0.000 62.889 63.200 -0.518 0.000 0.593 2 F N 1.116 121.053 119.950 -0.022 0.000 2.370 2 F HA 0.493 5.019 4.527 -0.001 0.000 0.324 2 F C 0.797 176.634 175.800 0.063 0.000 1.116 2 F CA -1.502 56.575 58.000 0.129 0.000 1.123 2 F CB 0.690 39.814 39.000 0.207 0.000 1.238 2 F HN 0.476 nan 8.300 nan 0.000 0.536 3 V N 4.886 124.980 119.914 0.300 0.000 2.475 3 V HA -0.078 4.041 4.120 -0.001 0.000 0.292 3 V C 1.355 177.554 176.094 0.174 0.000 1.003 3 V CA -0.273 62.122 62.300 0.159 0.000 1.120 3 V CB -0.058 31.793 31.823 0.047 0.000 0.937 3 V HN 0.620 nan 8.190 nan 0.000 0.476 4 K N 3.628 124.096 120.400 0.113 0.000 1.980 4 K HA -0.160 4.160 4.320 -0.001 0.000 0.223 4 K C 0.893 177.549 176.600 0.093 0.000 1.052 4 K CA 1.892 58.234 56.287 0.092 0.000 0.974 4 K CB -0.249 32.280 32.500 0.047 0.000 0.734 4 K HN 0.757 nan 8.250 nan 0.000 0.447 5 D N 0.036 120.486 120.400 0.084 0.000 2.894 5 D HA 0.042 4.682 4.640 -0.001 0.000 0.248 5 D C -0.520 175.840 176.300 0.099 0.000 1.291 5 D CA -0.206 53.833 54.000 0.065 0.000 0.840 5 D CB -0.477 40.347 40.800 0.041 0.000 1.044 5 D HN -0.027 nan 8.370 nan 0.000 0.484 6 F N 1.596 121.514 119.950 -0.054 0.000 2.415 6 F HA 0.373 4.899 4.527 -0.000 0.000 0.348 6 F C -0.123 175.620 175.800 -0.095 0.000 1.119 6 F CA -1.134 56.809 58.000 -0.094 0.000 1.069 6 F CB 1.268 40.192 39.000 -0.126 0.000 1.124 6 F HN -0.404 nan 8.300 nan 0.000 0.472 7 K N 8.410 128.314 120.400 -0.827 0.000 2.296 7 K HA 0.355 4.675 4.320 -0.001 0.000 0.257 7 K C -2.389 173.535 176.600 -1.127 0.000 1.088 7 K CA -2.343 53.505 56.287 -0.733 0.000 0.980 7 K CB 0.157 32.432 32.500 -0.375 0.000 1.430 7 K HN 0.365 nan 8.250 nan 0.000 0.441 8 P HA -0.066 nan 4.420 nan 0.000 0.270 8 P C -0.902 176.168 177.300 -0.383 0.000 1.227 8 P CA -0.255 62.379 63.100 -0.777 0.000 0.788 8 P CB 0.745 32.221 31.700 -0.374 0.000 0.926 9 Q N 0.189 119.869 119.800 -0.200 0.000 2.263 9 Q HA 0.539 4.879 4.340 -0.001 0.000 0.266 9 Q C -1.190 174.763 176.000 -0.078 0.000 1.002 9 Q CA -0.809 54.919 55.803 -0.125 0.000 0.790 9 Q CB 1.815 30.504 28.738 -0.081 0.000 1.272 9 Q HN 0.588 nan 8.270 nan 0.000 0.435 10 A N 3.355 126.119 122.820 -0.093 0.000 2.520 10 A HA 0.208 4.527 4.320 -0.001 0.000 0.245 10 A C -0.089 177.467 177.584 -0.047 0.000 1.072 10 A CA 0.066 52.045 52.037 -0.096 0.000 0.761 10 A CB 0.203 19.132 19.000 -0.119 0.000 1.004 10 A HN 0.713 nan 8.150 nan 0.000 0.499 11 L N 3.272 124.487 121.223 -0.014 0.000 2.959 11 L HA 0.249 4.588 4.340 -0.001 0.000 0.259 11 L C 2.054 178.997 176.870 0.121 0.000 1.185 11 L CA 1.069 55.975 54.840 0.110 0.000 0.998 11 L CB -0.044 42.157 42.059 0.238 0.000 1.337 11 L HN 0.889 nan 8.230 nan 0.000 0.555 12 G N -0.133 108.547 108.800 -0.201 0.000 2.448 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 12 G C 0.863 175.710 174.900 -0.088 0.000 1.127 12 G CA 0.845 45.694 45.100 -0.419 0.000 0.766 12 G HN 0.556 nan 8.290 nan 0.000 0.552 13 D N 0.793 121.178 120.400 -0.025 0.000 2.413 13 D HA 0.086 4.726 4.640 -0.001 0.000 0.237 13 D C 0.983 177.317 176.300 0.057 0.000 1.171 13 D CA 0.258 54.265 54.000 0.011 0.000 0.839 13 D CB -0.592 40.200 40.800 -0.012 0.000 0.950 13 D HN 0.319 nan 8.370 nan 0.000 0.499 14 T N -4.115 110.515 114.554 0.127 0.000 2.883 14 T HA 0.303 4.653 4.350 -0.001 0.000 0.284 14 T C 0.837 175.614 174.700 0.128 0.000 1.041 14 T CA -0.852 61.316 62.100 0.113 0.000 1.007 14 T CB 1.150 70.087 68.868 0.114 0.000 1.220 14 T HN -0.274 nan 8.240 nan 0.000 0.552 15 N N -0.299 118.440 118.700 0.065 0.000 2.550 15 N HA 0.009 4.748 4.740 -0.001 0.000 0.186 15 N C 1.454 176.968 175.510 0.006 0.000 1.110 15 N CA 0.173 53.245 53.050 0.037 0.000 0.912 15 N CB -0.593 37.897 38.487 0.004 0.000 0.968 15 N HN 0.507 nan 8.380 nan 0.000 0.448 16 L N -0.563 120.656 121.223 -0.005 0.000 2.353 16 L HA 0.006 4.346 4.340 -0.001 0.000 0.220 16 L C 0.650 177.258 176.870 -0.437 0.000 1.133 16 L CA 1.380 56.108 54.840 -0.187 0.000 0.798 16 L CB -0.212 41.735 42.059 -0.186 0.000 0.922 16 L HN -0.010 nan 8.230 nan 0.000 0.445 17 F N -1.267 118.720 119.950 0.060 0.000 2.654 17 F HA 0.262 4.788 4.527 -0.001 0.000 0.303 17 F C 0.690 176.530 175.800 0.067 0.000 1.099 17 F CA -0.538 57.507 58.000 0.076 0.000 1.270 17 F CB 0.021 39.041 39.000 0.033 0.000 1.024 17 F HN -0.258 nan 8.300 nan 0.000 0.548 18 K N 1.418 121.885 120.400 0.112 0.000 2.172 18 K HA 0.378 4.697 4.320 -0.001 0.000 0.276 18 K C -2.468 174.157 176.600 0.042 0.000 1.013 18 K CA -2.078 54.256 56.287 0.078 0.000 0.913 18 K CB 0.882 33.409 32.500 0.045 0.000 1.055 18 K HN -0.090 nan 8.250 nan 0.000 0.461 19 P HA 0.226 nan 4.420 nan 0.000 0.271 19 P C -0.372 176.917 177.300 -0.020 0.000 1.244 19 P CA -0.177 62.933 63.100 0.017 0.000 0.793 19 P CB 0.603 32.322 31.700 0.031 0.000 0.984 20 I N -1.031 119.509 120.570 -0.049 0.000 2.800 20 I HA 0.244 4.414 4.170 -0.001 0.000 0.294 20 I C -1.435 174.625 176.117 -0.095 0.000 1.538 20 I CA -0.915 60.344 61.300 -0.068 0.000 1.010 20 I CB 1.893 39.841 38.000 -0.086 0.000 1.381 20 I HN 0.093 nan 8.210 nan 0.000 0.462 21 K N 7.590 127.941 120.400 -0.082 0.000 2.263 21 K HA 0.505 4.825 4.320 -0.001 0.000 0.272 21 K C -1.392 175.153 176.600 -0.091 0.000 1.033 21 K CA -0.612 55.619 56.287 -0.094 0.000 0.884 21 K CB 0.886 33.352 32.500 -0.057 0.000 1.107 21 K HN 0.402 nan 8.250 nan 0.000 0.460 22 I N 4.191 124.683 120.570 -0.131 0.000 2.362 22 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 22 I C 1.160 177.301 176.117 0.040 0.000 0.994 22 I CA 0.259 61.503 61.300 -0.093 0.000 1.158 22 I CB 0.437 38.282 38.000 -0.259 0.000 1.315 22 I HN 1.033 nan 8.210 nan 0.000 0.451 23 G N 7.203 116.089 108.800 0.144 0.000 2.602 23 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.310 23 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.310 23 G C 0.641 175.600 174.900 0.098 0.000 1.183 23 G CA 0.823 46.070 45.100 0.244 0.000 0.979 23 G HN 0.629 nan 8.290 nan 0.000 0.545 24 N N 1.589 120.330 118.700 0.068 0.000 2.236 24 N HA 0.168 4.907 4.740 -0.001 0.000 0.196 24 N C 0.167 175.628 175.510 -0.082 0.000 1.114 24 N CA 0.058 53.097 53.050 -0.018 0.000 0.859 24 N CB 0.161 38.623 38.487 -0.042 0.000 0.982 24 N HN 0.556 nan 8.380 nan 0.000 0.493 25 N N 0.870 119.469 118.700 -0.168 0.000 2.473 25 N HA 0.174 4.914 4.740 -0.001 0.000 0.291 25 N C -1.016 174.207 175.510 -0.479 0.000 1.083 25 N CA -0.244 52.472 53.050 -0.556 0.000 0.951 25 N CB 1.203 39.034 38.487 -1.094 0.000 1.164 25 N HN 0.050 nan 8.380 nan 0.000 0.480 26 E N 2.272 122.216 120.200 -0.427 0.000 2.070 26 E HA 0.206 4.555 4.350 -0.001 0.000 0.261 26 E C -0.491 176.057 176.600 -0.087 0.000 0.926 26 E CA -0.372 55.930 56.400 -0.162 0.000 0.760 26 E CB 0.962 30.658 29.700 -0.006 0.000 1.133 26 E HN 0.304 nan 8.360 nan 0.000 0.420 27 L N 2.940 124.069 121.223 -0.157 0.000 2.439 27 L HA 0.082 4.422 4.340 -0.001 0.000 0.269 27 L C 0.866 177.735 176.870 -0.001 0.000 1.179 27 L CA -0.391 54.414 54.840 -0.059 0.000 0.828 27 L CB 0.400 42.342 42.059 -0.196 0.000 1.106 27 L HN 0.493 nan 8.230 nan 0.000 0.467 28 L N 1.640 122.889 121.223 0.043 0.000 2.567 28 L HA 0.109 4.449 4.340 -0.001 0.000 0.225 28 L C 0.298 177.269 176.870 0.168 0.000 1.119 28 L CA 0.623 55.536 54.840 0.123 0.000 0.871 28 L CB -0.812 41.370 42.059 0.205 0.000 1.036 28 L HN 0.801 nan 8.230 nan 0.000 0.459 29 H N -4.841 114.239 119.070 0.016 0.000 2.948 29 H HA 0.540 5.096 4.556 -0.001 0.000 0.315 29 H C -0.067 175.177 175.328 -0.139 0.000 1.360 29 H CA -1.000 54.983 56.048 -0.108 0.000 1.125 29 H CB 0.600 30.245 29.762 -0.194 0.000 1.844 29 H HN -0.176 nan 8.280 nan 0.000 0.529 30 R N 0.306 120.752 120.500 -0.089 0.000 2.507 30 R HA 0.519 4.858 4.340 -0.001 0.000 0.298 30 R C -0.418 175.858 176.300 -0.041 0.000 0.999 30 R CA 0.164 56.192 56.100 -0.120 0.000 1.082 30 R CB 0.927 31.147 30.300 -0.134 0.000 1.246 30 R HN 0.567 nan 8.270 nan 0.000 0.553 31 A N 1.641 124.569 122.820 0.180 0.000 2.269 31 A HA 0.409 4.728 4.320 -0.001 0.000 0.302 31 A C 0.167 177.924 177.584 0.289 0.000 1.266 31 A CA -0.514 51.707 52.037 0.306 0.000 0.894 31 A CB 0.546 19.800 19.000 0.422 0.000 1.147 31 A HN 0.130 nan 8.150 nan 0.000 0.537 32 V N 2.447 122.447 119.914 0.143 0.000 2.850 32 V HA 0.706 4.826 4.120 -0.001 0.000 0.315 32 V C -0.232 175.928 176.094 0.111 0.000 1.064 32 V CA -0.996 61.321 62.300 0.029 0.000 0.979 32 V CB 1.505 33.200 31.823 -0.214 0.000 1.039 32 V HN 0.631 nan 8.190 nan 0.000 0.452 33 I N 5.705 126.222 120.570 -0.088 0.000 2.297 33 I HA 0.395 4.565 4.170 -0.001 0.000 0.291 33 I C -2.139 173.956 176.117 -0.036 0.000 1.033 33 I CA -1.809 59.373 61.300 -0.197 0.000 1.253 33 I CB 1.627 39.299 38.000 -0.547 0.000 1.396 33 I HN 0.584 nan 8.210 nan 0.000 0.476 34 P HA 0.215 nan 4.420 nan 0.000 0.276 34 P C -2.613 174.747 177.300 0.100 0.000 1.252 34 P CA -1.925 61.265 63.100 0.149 0.000 0.802 34 P CB 0.031 31.860 31.700 0.215 0.000 1.035 35 P HA 0.096 nan 4.420 nan 0.000 0.262 35 P C -0.760 176.549 177.300 0.015 0.000 1.199 35 P CA 0.773 63.905 63.100 0.052 0.000 0.763 35 P CB 0.160 31.860 31.700 0.000 0.000 0.790 36 L N 3.557 124.808 121.223 0.046 0.000 2.415 36 L HA 0.266 4.606 4.340 -0.001 0.000 0.268 36 L C 0.651 177.567 176.870 0.077 0.000 0.984 36 L CA -0.471 54.387 54.840 0.030 0.000 0.853 36 L CB 1.625 43.688 42.059 0.007 0.000 1.215 36 L HN 0.196 nan 8.230 nan 0.000 0.419 37 T N 2.806 117.413 114.554 0.089 0.000 2.928 37 T HA 0.177 4.526 4.350 -0.001 0.000 0.305 37 T C 1.020 175.916 174.700 0.328 0.000 1.035 37 T CA -0.086 62.118 62.100 0.174 0.000 1.145 37 T CB 0.673 69.676 68.868 0.226 0.000 0.963 37 T HN 0.471 nan 8.240 nan 0.000 0.545 38 R N 2.209 122.861 120.500 0.253 0.000 2.541 38 R HA 0.168 4.507 4.340 -0.001 0.000 0.332 38 R C 0.278 176.696 176.300 0.195 0.000 0.951 38 R CA -0.290 55.945 56.100 0.226 0.000 1.136 38 R CB 0.232 30.549 30.300 0.028 0.000 1.449 38 R HN 0.575 nan 8.270 nan 0.000 0.531 39 M N 0.602 120.305 119.600 0.170 0.000 2.393 39 M HA -0.236 4.244 4.480 -0.001 0.000 0.201 39 M C 0.338 176.665 176.300 0.046 0.000 0.403 39 M CA 0.853 56.218 55.300 0.108 0.000 0.471 39 M CB -1.588 31.068 32.600 0.093 0.000 1.669 39 M HN -0.007 nan 8.290 nan 0.000 0.864 40 R N -0.373 120.108 120.500 -0.031 0.000 2.362 40 R HA 0.503 4.842 4.340 -0.001 0.000 0.227 40 R C 1.043 177.333 176.300 -0.015 0.000 0.905 40 R CA 0.843 56.904 56.100 -0.066 0.000 1.067 40 R CB 0.557 30.677 30.300 -0.300 0.000 1.078 40 R HN 0.521 nan 8.270 nan 0.000 0.516 41 A N 0.519 123.349 122.820 0.016 0.000 2.425 41 A HA 0.300 4.619 4.320 -0.001 0.000 0.242 41 A C -0.326 177.269 177.584 0.019 0.000 1.077 41 A CA -0.233 51.804 52.037 0.001 0.000 0.781 41 A CB 0.177 19.201 19.000 0.039 0.000 1.020 41 A HN 0.247 nan 8.150 nan 0.000 0.494 42 L N 1.554 122.764 121.223 -0.021 0.000 2.292 42 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 42 L C 0.185 177.093 176.870 0.063 0.000 1.065 42 L CA -0.319 54.521 54.840 -0.001 0.000 0.806 42 L CB 0.862 42.876 42.059 -0.075 0.000 1.175 42 L HN 0.883 nan 8.230 nan 0.000 0.431 43 H N 3.668 122.747 119.070 0.016 0.000 2.458 43 H HA 0.533 5.088 4.556 -0.001 0.000 0.330 43 H C -2.253 173.087 175.328 0.019 0.000 1.111 43 H CA -1.470 54.604 56.048 0.043 0.000 1.245 43 H CB 1.321 31.123 29.762 0.067 0.000 1.456 43 H HN 0.399 nan 8.280 nan 0.000 0.488 44 P HA 0.321 nan 4.420 nan 0.000 0.278 44 P C 0.446 177.611 177.300 -0.225 0.000 1.266 44 P CA 0.212 62.915 63.100 -0.661 0.000 0.807 44 P CB 0.897 32.289 31.700 -0.512 0.000 1.094 45 G N 0.006 108.734 108.800 -0.121 0.000 2.195 45 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.246 45 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.246 45 G C 0.197 175.051 174.900 -0.076 0.000 0.984 45 G CA 0.096 45.162 45.100 -0.057 0.000 0.633 45 G HN 0.715 nan 8.290 nan 0.000 0.525 46 N N -0.181 118.539 118.700 0.033 0.000 2.688 46 N HA -0.153 4.587 4.740 -0.001 0.000 0.258 46 N C 0.110 175.572 175.510 -0.079 0.000 1.016 46 N CA 1.180 54.273 53.050 0.073 0.000 0.747 46 N CB -0.609 38.010 38.487 0.221 0.000 0.895 46 N HN 0.596 nan 8.380 nan 0.000 0.543 47 I N -0.114 120.393 120.570 -0.105 0.000 2.342 47 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 47 I C -1.766 174.225 176.117 -0.210 0.000 1.010 47 I CA -2.455 58.736 61.300 -0.182 0.000 1.308 47 I CB 0.487 38.387 38.000 -0.166 0.000 1.400 47 I HN -0.098 nan 8.210 nan 0.000 0.488 48 P HA -0.043 nan 4.420 nan 0.000 0.264 48 P C 0.154 177.287 177.300 -0.278 0.000 1.183 48 P CA 0.001 62.844 63.100 -0.428 0.000 0.763 48 P CB 0.314 31.471 31.700 -0.904 0.000 0.807 49 N N 3.450 122.043 118.700 -0.178 0.000 2.315 49 N HA -0.110 4.630 4.740 -0.001 0.000 0.270 49 N C 1.053 176.444 175.510 -0.199 0.000 1.329 49 N CA 0.537 53.478 53.050 -0.182 0.000 0.860 49 N CB 0.351 38.771 38.487 -0.111 0.000 1.095 49 N HN 0.288 nan 8.380 nan 0.000 0.487 50 R N 2.392 122.742 120.500 -0.249 0.000 2.189 50 R HA -0.048 4.292 4.340 -0.001 0.000 0.218 50 R C 0.342 176.513 176.300 -0.215 0.000 1.074 50 R CA 0.846 56.821 56.100 -0.210 0.000 0.991 50 R CB 0.266 30.452 30.300 -0.190 0.000 0.883 50 R HN 0.598 nan 8.270 nan 0.000 0.457 51 D N -1.127 119.036 120.400 -0.395 0.000 2.301 51 D HA -0.054 4.585 4.640 -0.001 0.000 0.206 51 D C 1.353 177.560 176.300 -0.156 0.000 0.979 51 D CA 0.785 54.522 54.000 -0.439 0.000 0.874 51 D CB 0.220 40.474 40.800 -0.911 0.000 0.968 51 D HN 0.316 nan 8.370 nan 0.000 0.510 52 W N 0.333 121.699 121.300 0.110 0.000 2.782 52 W HA 0.458 5.118 4.660 -0.001 0.000 0.268 52 W C 1.925 178.569 176.519 0.208 0.000 1.043 52 W CA -0.412 57.048 57.345 0.192 0.000 1.387 52 W CB -0.834 28.836 29.460 0.350 0.000 0.904 52 W HN -0.119 nan 8.180 nan 0.000 0.625 53 A N 1.229 124.268 122.820 0.366 0.000 1.892 53 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 53 A C 2.056 179.847 177.584 0.345 0.000 1.188 53 A CA 2.777 55.008 52.037 0.324 0.000 0.631 53 A CB -0.935 18.163 19.000 0.164 0.000 0.822 53 A HN -0.022 nan 8.150 nan 0.000 0.447 54 V N -0.111 119.938 119.914 0.224 0.000 2.343 54 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 54 V C 2.589 178.798 176.094 0.192 0.000 1.051 54 V CA 2.422 64.839 62.300 0.195 0.000 1.036 54 V CB -0.750 31.134 31.823 0.102 0.000 0.654 54 V HN 0.713 nan 8.190 nan 0.000 0.451 55 E N -0.028 120.279 120.200 0.179 0.000 2.031 55 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 55 E C 2.094 178.751 176.600 0.094 0.000 0.994 55 E CA 1.839 58.320 56.400 0.136 0.000 0.800 55 E CB -0.609 29.185 29.700 0.157 0.000 0.752 55 E HN 0.641 nan 8.360 nan 0.000 0.447 56 Y N -0.300 119.923 120.300 -0.129 0.000 2.114 56 Y HA -0.319 4.231 4.550 -0.001 0.000 0.282 56 Y C 1.911 177.676 175.900 -0.225 0.000 1.165 56 Y CA 2.253 60.141 58.100 -0.354 0.000 1.148 56 Y CB -0.650 37.315 38.460 -0.825 0.000 0.972 56 Y HN 0.150 nan 8.280 nan 0.000 0.504 57 Y N -0.111 120.175 120.300 -0.023 0.000 2.200 57 Y HA -0.180 4.369 4.550 -0.001 0.000 0.290 57 Y C 2.753 178.604 175.900 -0.082 0.000 1.137 57 Y CA 1.920 59.964 58.100 -0.093 0.000 1.163 57 Y CB -1.061 37.449 38.460 0.083 0.000 0.988 57 Y HN 0.082 nan 8.280 nan 0.000 0.518 58 T N -0.124 114.515 114.554 0.142 0.000 2.684 58 T HA -0.244 4.106 4.350 -0.001 0.000 0.267 58 T C 1.832 176.552 174.700 0.034 0.000 1.036 58 T CA 1.717 63.866 62.100 0.082 0.000 1.148 58 T CB -0.284 68.633 68.868 0.081 0.000 0.863 58 T HN 0.412 nan 8.240 nan 0.000 0.436 59 Q N 0.392 120.191 119.800 -0.002 0.000 2.061 59 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 59 Q C 2.425 178.414 176.000 -0.018 0.000 0.984 59 Q CA 1.412 57.206 55.803 -0.014 0.000 0.846 59 Q CB -0.160 28.555 28.738 -0.039 0.000 0.902 59 Q HN 0.380 nan 8.270 nan 0.000 0.421 60 R N -0.459 119.979 120.500 -0.104 0.000 2.299 60 R HA 0.086 4.426 4.340 -0.001 0.000 0.197 60 R C 1.156 177.450 176.300 -0.010 0.000 0.971 60 R CA 0.646 56.701 56.100 -0.076 0.000 1.030 60 R CB 0.318 30.425 30.300 -0.321 0.000 0.932 60 R HN 0.093 nan 8.270 nan 0.000 0.477 61 A N 0.898 123.727 122.820 0.015 0.000 2.460 61 A HA 0.003 4.322 4.320 -0.001 0.000 0.258 61 A C 1.636 179.256 177.584 0.059 0.000 1.300 61 A CA -0.413 51.648 52.037 0.040 0.000 0.913 61 A CB -0.087 18.933 19.000 0.033 0.000 1.031 61 A HN 0.380 nan 8.150 nan 0.000 0.512 62 Q N -0.281 119.563 119.800 0.073 0.000 2.119 62 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 62 Q C 1.199 177.250 176.000 0.085 0.000 0.972 62 Q CA 0.981 56.827 55.803 0.071 0.000 0.847 62 Q CB -0.427 28.351 28.738 0.066 0.000 0.903 62 Q HN 0.343 nan 8.270 nan 0.000 0.433 63 R N 2.771 123.346 120.500 0.125 0.000 2.242 63 R HA 0.256 4.595 4.340 -0.001 0.000 0.334 63 R C -2.535 173.877 176.300 0.187 0.000 1.071 63 R CA -2.369 53.819 56.100 0.147 0.000 0.922 63 R CB 0.338 30.730 30.300 0.154 0.000 1.023 63 R HN 0.044 nan 8.270 nan 0.000 0.458 64 P HA 0.050 nan 4.420 nan 0.000 0.266 64 P C 0.156 177.550 177.300 0.157 0.000 1.186 64 P CA 1.137 64.296 63.100 0.099 0.000 0.767 64 P CB 0.617 32.366 31.700 0.082 0.000 0.820 65 G N 0.955 109.795 108.800 0.067 0.000 2.160 65 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.251 65 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.251 65 G C 0.149 175.126 174.900 0.129 0.000 1.008 65 G CA 0.098 45.315 45.100 0.194 0.000 0.724 65 G HN 0.604 nan 8.290 nan 0.000 0.514 66 T N 0.813 115.425 114.554 0.096 0.000 2.856 66 T HA 0.553 4.903 4.350 -0.001 0.000 0.292 66 T C 0.552 175.350 174.700 0.163 0.000 0.980 66 T CA -0.025 62.101 62.100 0.044 0.000 1.091 66 T CB 1.527 70.513 68.868 0.198 0.000 0.936 66 T HN 0.428 nan 8.240 nan 0.000 0.503 67 M N 4.976 124.616 119.600 0.066 0.000 2.108 67 M HA 0.480 4.960 4.480 -0.001 0.000 0.354 67 M C -1.409 174.898 176.300 0.010 0.000 1.229 67 M CA -0.412 54.945 55.300 0.095 0.000 1.081 67 M CB 0.077 32.590 32.600 -0.145 0.000 1.606 67 M HN 0.537 nan 8.290 nan 0.000 0.467 68 I N 6.777 127.402 120.570 0.091 0.000 2.362 68 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 68 I C -0.718 175.463 176.117 0.107 0.000 0.994 68 I CA -0.615 60.710 61.300 0.041 0.000 1.158 68 I CB 1.580 39.615 38.000 0.059 0.000 1.315 68 I HN 0.697 nan 8.210 nan 0.000 0.451 69 I N 5.699 126.312 120.570 0.071 0.000 2.321 69 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 69 I C 0.961 177.180 176.117 0.170 0.000 0.998 69 I CA -0.406 60.973 61.300 0.131 0.000 1.227 69 I CB 1.621 39.679 38.000 0.097 0.000 1.368 69 I HN 0.609 nan 8.210 nan 0.000 0.466 70 T N 2.922 117.588 114.554 0.188 0.000 2.748 70 T HA 0.143 4.493 4.350 -0.001 0.000 0.304 70 T C 0.366 175.200 174.700 0.223 0.000 1.041 70 T CA -0.790 61.484 62.100 0.291 0.000 1.033 70 T CB 0.690 69.701 68.868 0.238 0.000 0.995 70 T HN 0.676 nan 8.240 nan 0.000 0.536 71 E N 0.736 121.130 120.200 0.323 0.000 2.436 71 E HA 0.245 4.594 4.350 -0.001 0.000 0.262 71 E C 0.703 177.287 176.600 -0.026 0.000 1.063 71 E CA -0.650 55.831 56.400 0.135 0.000 0.944 71 E CB -0.099 29.743 29.700 0.237 0.000 0.950 71 E HN 0.889 nan 8.360 nan 0.000 0.444 72 G N 0.824 109.372 108.800 -0.419 0.000 2.305 72 G HA2 0.328 4.288 3.960 -0.001 0.000 0.243 72 G HA3 0.328 4.288 3.960 -0.001 0.000 0.243 72 G C -0.555 174.307 174.900 -0.063 0.000 1.288 72 G CA 0.060 44.791 45.100 -0.614 0.000 0.901 72 G HN 0.662 nan 8.290 nan 0.000 0.516 73 A N 2.616 125.516 122.820 0.133 0.000 2.318 73 A HA 0.685 5.005 4.320 -0.001 0.000 0.317 73 A C -0.460 177.334 177.584 0.351 0.000 1.159 73 A CA -0.749 51.415 52.037 0.211 0.000 0.799 73 A CB 0.702 19.781 19.000 0.131 0.000 1.194 73 A HN 0.513 nan 8.150 nan 0.000 0.479 74 F N 2.396 122.639 119.950 0.488 0.000 2.578 74 F HA 0.111 4.637 4.527 -0.001 0.000 0.376 74 F C 1.801 177.834 175.800 0.388 0.000 1.085 74 F CA -0.324 57.904 58.000 0.379 0.000 1.260 74 F CB 0.242 39.490 39.000 0.414 0.000 1.095 74 F HN 0.634 nan 8.300 nan 0.000 0.573 75 I N -0.494 120.296 120.570 0.366 0.000 3.059 75 I HA 0.113 4.283 4.170 -0.001 0.000 0.270 75 I C 0.481 176.699 176.117 0.168 0.000 1.238 75 I CA 0.540 61.969 61.300 0.215 0.000 1.478 75 I CB -0.132 37.827 38.000 -0.068 0.000 1.097 75 I HN 0.442 nan 8.210 nan 0.000 0.455 76 S N -0.912 114.741 115.700 -0.078 0.000 2.636 76 S HA 0.479 4.949 4.470 -0.001 0.000 0.268 76 S C -2.558 171.351 174.600 -1.152 0.000 1.159 76 S CA -0.877 56.893 58.200 -0.717 0.000 0.815 76 S CB 1.382 64.309 63.200 -0.455 0.000 1.130 76 S HN -0.219 nan 8.310 nan 0.000 0.471 77 P HA -0.038 nan 4.420 nan 0.000 0.217 77 P C 1.413 178.411 177.300 -0.503 0.000 1.150 77 P CA 1.312 63.876 63.100 -0.893 0.000 0.832 77 P CB 0.071 31.417 31.700 -0.589 0.000 0.787 78 Q N -0.207 119.337 119.800 -0.427 0.000 2.436 78 Q HA 0.032 4.372 4.340 -0.001 0.000 0.209 78 Q C 1.715 177.604 176.000 -0.186 0.000 0.965 78 Q CA 1.210 56.846 55.803 -0.279 0.000 0.910 78 Q CB -1.062 27.498 28.738 -0.298 0.000 0.980 78 Q HN 0.093 nan 8.270 nan 0.000 0.491 79 A N -0.850 121.831 122.820 -0.231 0.000 2.178 79 A HA 0.384 4.704 4.320 -0.001 0.000 0.211 79 A C 1.298 178.533 177.584 -0.582 0.000 1.157 79 A CA 0.572 52.516 52.037 -0.156 0.000 0.780 79 A CB -0.378 18.601 19.000 -0.036 0.000 0.828 79 A HN 0.440 nan 8.150 nan 0.000 0.476 80 G N -2.082 106.179 108.800 -0.898 0.000 2.714 80 G HA2 0.450 4.410 3.960 -0.001 0.000 0.197 80 G HA3 0.450 4.410 3.960 -0.001 0.000 0.197 80 G C 0.795 175.016 174.900 -1.131 0.000 1.449 80 G CA 0.062 44.058 45.100 -1.841 0.000 1.065 80 G HN 1.254 nan 8.290 nan 0.000 0.575 81 G N -3.353 104.924 108.800 -0.873 0.000 2.870 81 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.216 81 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.216 81 G C -0.590 174.201 174.900 -0.181 0.000 0.973 81 G CA -0.264 44.559 45.100 -0.461 0.000 0.807 81 G HN 0.470 nan 8.290 nan 0.000 0.573 82 Y N 1.889 122.216 120.300 0.046 0.000 2.328 82 Y HA 0.484 5.034 4.550 -0.001 0.000 0.333 82 Y C 0.723 176.838 175.900 0.358 0.000 0.958 82 Y CA -2.027 56.230 58.100 0.261 0.000 1.167 82 Y CB 1.530 40.166 38.460 0.293 0.000 1.151 82 Y HN -0.060 nan 8.280 nan 0.000 0.470 83 D N 0.952 121.604 120.400 0.419 0.000 2.221 83 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 83 D C 0.508 177.017 176.300 0.349 0.000 0.982 83 D CA 1.404 55.610 54.000 0.343 0.000 0.857 83 D CB 0.245 41.088 40.800 0.072 0.000 0.934 83 D HN 0.541 nan 8.370 nan 0.000 0.475 84 N N -0.051 118.832 118.700 0.305 0.000 2.234 84 N HA 0.218 4.958 4.740 -0.001 0.000 0.227 84 N C -0.270 175.373 175.510 0.222 0.000 1.151 84 N CA -0.065 53.121 53.050 0.227 0.000 0.865 84 N CB 1.347 39.922 38.487 0.147 0.000 1.066 84 N HN -0.020 nan 8.380 nan 0.000 0.515 85 A N 2.013 125.021 122.820 0.313 0.000 2.312 85 A HA 0.587 4.907 4.320 -0.001 0.000 0.328 85 A C -2.380 175.283 177.584 0.132 0.000 1.158 85 A CA -1.500 50.659 52.037 0.203 0.000 0.821 85 A CB 1.158 20.270 19.000 0.188 0.000 1.170 85 A HN -0.087 nan 8.150 nan 0.000 0.490 86 P HA 0.363 nan 4.420 nan 0.000 0.277 86 P C 0.068 177.511 177.300 0.238 0.000 1.240 86 P CA 0.150 63.351 63.100 0.168 0.000 0.798 86 P CB 1.436 33.279 31.700 0.238 0.000 0.979 87 G N -0.281 108.655 108.800 0.226 0.000 2.489 87 G HA2 0.465 4.424 3.960 -0.001 0.000 0.327 87 G HA3 0.465 4.424 3.960 -0.001 0.000 0.327 87 G C -0.841 174.212 174.900 0.255 0.000 1.189 87 G CA -0.647 44.614 45.100 0.269 0.000 0.962 87 G HN 0.392 nan 8.290 nan 0.000 0.486 88 V N 1.183 121.287 119.914 0.316 0.000 2.925 88 V HA 0.260 4.379 4.120 -0.001 0.000 0.361 88 V C 0.367 176.608 176.094 0.246 0.000 1.361 88 V CA -0.366 62.050 62.300 0.194 0.000 1.184 88 V CB -0.650 31.183 31.823 0.016 0.000 1.245 88 V HN 0.851 nan 8.190 nan 0.000 0.575 89 W N 0.634 122.020 121.300 0.144 0.000 2.842 89 W HA 0.460 5.119 4.660 -0.001 0.000 0.267 89 W C 0.797 177.367 176.519 0.085 0.000 1.219 89 W CA 0.590 57.993 57.345 0.097 0.000 1.458 89 W CB -0.591 28.918 29.460 0.082 0.000 1.006 89 W HN 0.323 nan 8.180 nan 0.000 0.603 90 S N 0.574 116.138 115.700 -0.227 0.000 2.718 90 S HA 0.351 4.820 4.470 -0.001 0.000 0.300 90 S C 0.728 175.290 174.600 -0.063 0.000 1.117 90 S CA -0.333 57.801 58.200 -0.111 0.000 1.002 90 S CB 2.198 65.252 63.200 -0.244 0.000 1.092 90 S HN 0.263 nan 8.310 nan 0.000 0.542 91 E N 0.765 120.953 120.200 -0.019 0.000 2.051 91 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 91 E C 1.737 178.311 176.600 -0.043 0.000 0.991 91 E CA 1.315 57.708 56.400 -0.011 0.000 0.799 91 E CB -0.212 29.487 29.700 -0.001 0.000 0.748 91 E HN 0.875 nan 8.360 nan 0.000 0.449 92 E N 0.688 120.845 120.200 -0.072 0.000 2.171 92 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 92 E C 2.009 178.530 176.600 -0.130 0.000 0.997 92 E CA 1.296 57.638 56.400 -0.097 0.000 0.810 92 E CB 0.139 29.775 29.700 -0.106 0.000 0.738 92 E HN 0.292 nan 8.360 nan 0.000 0.467 93 Q N -0.954 118.761 119.800 -0.143 0.000 2.061 93 Q HA -0.056 4.283 4.340 -0.001 0.000 0.195 93 Q C 2.126 178.130 176.000 0.006 0.000 0.967 93 Q CA 0.964 56.692 55.803 -0.126 0.000 0.829 93 Q CB 0.020 28.682 28.738 -0.126 0.000 0.900 93 Q HN 0.259 nan 8.270 nan 0.000 0.450 94 M N 0.278 119.927 119.600 0.082 0.000 2.202 94 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 94 M C 2.131 178.441 176.300 0.016 0.000 1.063 94 M CA 1.094 56.465 55.300 0.120 0.000 1.097 94 M CB -0.860 31.791 32.600 0.086 0.000 1.382 94 M HN 0.063 nan 8.290 nan 0.000 0.413 95 V N 0.312 120.205 119.914 -0.034 0.000 2.490 95 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 95 V C 2.339 178.368 176.094 -0.109 0.000 1.061 95 V CA 1.458 63.723 62.300 -0.059 0.000 1.064 95 V CB -0.518 31.269 31.823 -0.059 0.000 0.670 95 V HN 0.401 nan 8.190 nan 0.000 0.461 96 E N -1.672 118.427 120.200 -0.170 0.000 2.190 96 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 96 E C 1.972 178.362 176.600 -0.350 0.000 0.978 96 E CA 0.617 56.861 56.400 -0.260 0.000 0.839 96 E CB -0.207 29.292 29.700 -0.334 0.000 0.787 96 E HN 0.750 nan 8.360 nan 0.000 0.473 97 W N 1.830 122.901 121.300 -0.381 0.000 2.388 97 W HA -0.132 4.528 4.660 -0.001 0.000 0.294 97 W C 2.390 178.206 176.519 -1.171 0.000 1.212 97 W CA 1.459 58.336 57.345 -0.781 0.000 1.271 97 W CB -0.235 28.791 29.460 -0.724 0.000 1.126 97 W HN 0.009 nan 8.180 nan 0.000 0.535 98 T N 0.487 114.794 114.554 -0.410 0.000 2.684 98 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 98 T C 1.566 176.177 174.700 -0.147 0.000 1.036 98 T CA 1.692 63.659 62.100 -0.222 0.000 1.148 98 T CB -0.288 68.551 68.868 -0.047 0.000 0.863 98 T HN 0.150 nan 8.240 nan 0.000 0.436 99 K N 0.628 120.943 120.400 -0.141 0.000 2.063 99 K HA -0.020 4.299 4.320 -0.001 0.000 0.208 99 K C 2.247 178.808 176.600 -0.066 0.000 1.048 99 K CA 1.239 57.480 56.287 -0.078 0.000 0.928 99 K CB -0.385 32.068 32.500 -0.080 0.000 0.713 99 K HN 0.370 nan 8.250 nan 0.000 0.442 100 I N 0.330 120.815 120.570 -0.141 0.000 2.252 100 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 100 I C 1.988 178.120 176.117 0.024 0.000 1.102 100 I CA 1.096 62.354 61.300 -0.069 0.000 1.385 100 I CB -0.373 37.554 38.000 -0.122 0.000 1.064 100 I HN 0.002 nan 8.210 nan 0.000 0.414 101 F N 1.473 121.374 119.950 -0.083 0.000 2.216 101 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 101 F C 2.236 177.854 175.800 -0.303 0.000 1.085 101 F CA 1.007 58.852 58.000 -0.258 0.000 1.326 101 F CB -1.704 37.177 39.000 -0.199 0.000 1.027 101 F HN 0.198 nan 8.300 nan 0.000 0.497 102 N N 0.056 118.801 118.700 0.076 0.000 2.106 102 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 102 N C 2.073 177.625 175.510 0.069 0.000 1.029 102 N CA 0.985 54.088 53.050 0.089 0.000 0.848 102 N CB -0.279 38.253 38.487 0.075 0.000 1.007 102 N HN 0.201 nan 8.380 nan 0.000 0.423 103 A N 1.380 124.229 122.820 0.047 0.000 1.908 103 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 103 A C 2.120 179.732 177.584 0.046 0.000 1.181 103 A CA 1.123 53.191 52.037 0.053 0.000 0.627 103 A CB -0.674 18.364 19.000 0.064 0.000 0.818 103 A HN 0.204 nan 8.150 nan 0.000 0.445 104 I N -1.425 119.154 120.570 0.016 0.000 2.202 104 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 104 I C 2.410 178.540 176.117 0.021 0.000 1.091 104 I CA 1.232 62.528 61.300 -0.007 0.000 1.368 104 I CB -0.561 37.398 38.000 -0.068 0.000 1.058 104 I HN 0.343 nan 8.210 nan 0.000 0.410 105 H N 1.046 120.101 119.070 -0.025 0.000 2.387 105 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 105 H C 2.099 177.389 175.328 -0.065 0.000 1.090 105 H CA 1.573 57.578 56.048 -0.073 0.000 1.332 105 H CB -0.397 29.350 29.762 -0.026 0.000 1.386 105 H HN 0.527 nan 8.280 nan 0.000 0.516 106 E N 0.902 121.164 120.200 0.103 0.000 2.204 106 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 106 E C 1.052 177.665 176.600 0.023 0.000 0.989 106 E CA 0.809 57.240 56.400 0.052 0.000 0.824 106 E CB 0.078 29.809 29.700 0.051 0.000 0.756 106 E HN 0.118 nan 8.360 nan 0.000 0.477 107 K N 0.940 121.351 120.400 0.018 0.000 2.458 107 K HA 0.061 4.381 4.320 -0.001 0.000 0.194 107 K C 0.034 176.613 176.600 -0.035 0.000 1.024 107 K CA 0.129 56.418 56.287 0.004 0.000 1.108 107 K CB 0.145 32.654 32.500 0.017 0.000 0.846 107 K HN 0.147 nan 8.250 nan 0.000 0.518 108 K N 0.132 120.488 120.400 -0.074 0.000 3.129 108 K HA -0.136 4.183 4.320 -0.001 0.000 0.273 108 K C -0.244 176.134 176.600 -0.371 0.000 1.123 108 K CA 0.474 56.656 56.287 -0.175 0.000 0.800 108 K CB -1.393 31.050 32.500 -0.095 0.000 1.238 108 K HN 0.035 nan 8.250 nan 0.000 0.492 109 S N -0.890 114.586 115.700 -0.373 0.000 2.786 109 S HA 0.839 5.308 4.470 -0.001 0.000 0.307 109 S C -0.307 173.876 174.600 -0.694 0.000 1.121 109 S CA -0.830 57.061 58.200 -0.514 0.000 0.975 109 S CB 0.852 63.975 63.200 -0.128 0.000 1.220 109 S HN 0.211 nan 8.310 nan 0.000 0.550 110 F N 0.123 120.148 119.950 0.125 0.000 2.598 110 F HA 0.782 5.308 4.527 -0.001 0.000 0.327 110 F C -0.156 175.710 175.800 0.110 0.000 1.057 110 F CA -0.959 57.142 58.000 0.168 0.000 0.957 110 F CB 1.373 40.486 39.000 0.188 0.000 1.278 110 F HN 0.255 nan 8.300 nan 0.000 0.484 111 V N 1.504 121.549 119.914 0.218 0.000 2.612 111 V HA 0.511 4.631 4.120 -0.001 0.000 0.301 111 V C -2.204 173.834 176.094 -0.093 0.000 1.059 111 V CA -0.577 61.741 62.300 0.030 0.000 0.886 111 V CB 1.153 32.843 31.823 -0.222 0.000 1.007 111 V HN 0.702 nan 8.190 nan 0.000 0.426 112 W N 4.868 126.099 121.300 -0.115 0.000 2.529 112 W HA 0.702 5.362 4.660 -0.001 0.000 0.321 112 W C -0.264 176.187 176.519 -0.114 0.000 1.047 112 W CA -0.748 56.541 57.345 -0.093 0.000 1.216 112 W CB 1.974 31.446 29.460 0.020 0.000 1.357 112 W HN 0.439 nan 8.180 nan 0.000 0.489 113 V N 3.314 123.213 119.914 -0.025 0.000 2.432 113 V HA 0.185 4.305 4.120 -0.001 0.000 0.275 113 V C 0.156 176.271 176.094 0.035 0.000 1.043 113 V CA -0.983 61.266 62.300 -0.086 0.000 0.925 113 V CB 1.141 32.812 31.823 -0.253 0.000 0.985 113 V HN 0.505 nan 8.190 nan 0.000 0.466 114 Q N 4.662 124.484 119.800 0.037 0.000 2.337 114 Q HA 0.432 4.771 4.340 -0.001 0.000 0.255 114 Q C -1.016 175.031 176.000 0.078 0.000 0.997 114 Q CA -0.529 55.315 55.803 0.068 0.000 0.925 114 Q CB 0.762 29.509 28.738 0.015 0.000 1.212 114 Q HN 0.714 nan 8.270 nan 0.000 0.436 115 L N 4.525 125.839 121.223 0.152 0.000 2.361 115 L HA 0.290 4.629 4.340 -0.001 0.000 0.278 115 L C -0.458 176.605 176.870 0.320 0.000 1.113 115 L CA -0.465 54.508 54.840 0.221 0.000 0.849 115 L CB 0.186 42.411 42.059 0.277 0.000 1.155 115 L HN 0.592 nan 8.230 nan 0.000 0.452 116 W N 4.733 126.094 121.300 0.102 0.000 2.573 116 W HA 0.638 5.298 4.660 -0.001 0.000 0.326 116 W C -1.214 175.375 176.519 0.116 0.000 1.049 116 W CA -0.967 56.436 57.345 0.095 0.000 1.220 116 W CB 1.672 31.170 29.460 0.064 0.000 1.373 116 W HN 0.011 nan 8.180 nan 0.000 0.507 117 V N 7.878 127.891 119.914 0.166 0.000 2.532 117 V HA 0.115 4.234 4.120 -0.001 0.000 0.294 117 V C 0.820 176.794 176.094 -0.199 0.000 1.036 117 V CA -0.606 61.643 62.300 -0.085 0.000 0.876 117 V CB 1.254 32.989 31.823 -0.147 0.000 1.012 117 V HN 0.633 nan 8.190 nan 0.000 0.432 118 L N 3.319 124.303 121.223 -0.398 0.000 2.056 118 L HA 0.158 4.497 4.340 -0.001 0.000 0.207 118 L C 1.799 178.657 176.870 -0.020 0.000 1.078 118 L CA 1.790 56.430 54.840 -0.333 0.000 0.749 118 L CB -0.578 41.109 42.059 -0.620 0.000 0.901 118 L HN 0.996 nan 8.230 nan 0.000 0.433 119 G N 0.317 109.074 108.800 -0.072 0.000 2.547 119 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.271 119 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.271 119 G C 0.081 175.027 174.900 0.076 0.000 1.209 119 G CA 0.348 45.428 45.100 -0.033 0.000 0.959 119 G HN 0.491 nan 8.290 nan 0.000 0.563 120 W N 0.694 121.915 121.300 -0.132 0.000 2.721 120 W HA 0.501 5.160 4.660 -0.001 0.000 0.245 120 W C 2.003 178.593 176.519 0.118 0.000 1.276 120 W CA 1.491 58.745 57.345 -0.153 0.000 1.342 120 W CB -1.556 27.801 29.460 -0.172 0.000 1.135 120 W HN 1.210 nan 8.180 nan 0.000 0.654 121 A N 0.682 123.812 122.820 0.517 0.000 2.238 121 A HA 0.521 4.841 4.320 -0.001 0.000 0.208 121 A C 1.524 179.138 177.584 0.051 0.000 1.177 121 A CA 0.496 52.719 52.037 0.309 0.000 0.804 121 A CB -0.872 18.395 19.000 0.445 0.000 0.823 121 A HN 0.243 nan 8.150 nan 0.000 0.482 122 A N -0.668 122.138 122.820 -0.023 0.000 2.313 122 A HA 0.591 4.911 4.320 -0.001 0.000 0.261 122 A C -0.588 176.887 177.584 -0.180 0.000 1.090 122 A CA -0.394 51.429 52.037 -0.357 0.000 0.807 122 A CB -0.089 18.740 19.000 -0.284 0.000 1.055 122 A HN 0.227 nan 8.150 nan 0.000 0.492 123 F N 1.036 120.969 119.950 -0.029 0.000 2.404 123 F HA 0.335 4.862 4.527 -0.001 0.000 0.359 123 F C -1.574 174.103 175.800 -0.206 0.000 1.134 123 F CA -1.808 56.152 58.000 -0.066 0.000 1.160 123 F CB 0.673 39.687 39.000 0.022 0.000 1.186 123 F HN 0.388 nan 8.300 nan 0.000 0.526 124 P HA -0.222 nan 4.420 nan 0.000 0.217 124 P C 1.298 178.492 177.300 -0.175 0.000 1.151 124 P CA 1.730 64.555 63.100 -0.458 0.000 0.849 124 P CB 0.159 31.431 31.700 -0.714 0.000 0.787 125 D N -1.442 118.898 120.400 -0.100 0.000 2.144 125 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 125 D C 1.453 177.741 176.300 -0.020 0.000 0.978 125 D CA 1.171 55.133 54.000 -0.062 0.000 0.833 125 D CB -1.302 39.455 40.800 -0.073 0.000 0.961 125 D HN 0.070 nan 8.370 nan 0.000 0.470 126 N N 0.643 119.361 118.700 0.031 0.000 2.120 126 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 126 N C 2.166 177.689 175.510 0.021 0.000 1.024 126 N CA 0.588 53.670 53.050 0.053 0.000 0.852 126 N CB -0.435 38.133 38.487 0.136 0.000 1.003 126 N HN 0.284 nan 8.380 nan 0.000 0.424 127 L N 0.213 121.431 121.223 -0.009 0.000 2.141 127 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 127 L C 2.282 179.137 176.870 -0.024 0.000 1.094 127 L CA 0.997 55.819 54.840 -0.029 0.000 0.763 127 L CB -0.385 41.657 42.059 -0.028 0.000 0.908 127 L HN 0.109 nan 8.230 nan 0.000 0.437 128 A N -0.034 122.770 122.820 -0.027 0.000 1.929 128 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 128 A C 2.446 180.019 177.584 -0.017 0.000 1.176 128 A CA 1.300 53.322 52.037 -0.026 0.000 0.628 128 A CB -0.509 18.469 19.000 -0.037 0.000 0.816 128 A HN 0.326 nan 8.150 nan 0.000 0.444 129 R N -0.061 120.434 120.500 -0.008 0.000 2.096 129 R HA -0.186 4.154 4.340 -0.001 0.000 0.240 129 R C 0.574 176.881 176.300 0.011 0.000 1.139 129 R CA 2.028 58.131 56.100 0.005 0.000 0.952 129 R CB -0.300 30.012 30.300 0.021 0.000 0.854 129 R HN 0.405 nan 8.270 nan 0.000 0.436 130 D N -1.440 118.968 120.400 0.012 0.000 2.340 130 D HA 0.107 4.746 4.640 -0.001 0.000 0.220 130 D C 0.841 177.132 176.300 -0.016 0.000 1.039 130 D CA 1.006 55.011 54.000 0.009 0.000 0.866 130 D CB 0.659 41.470 40.800 0.019 0.000 0.913 130 D HN 0.561 nan 8.370 nan 0.000 0.523 131 G N 0.798 109.584 108.800 -0.023 0.000 2.137 131 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.237 131 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.237 131 G C 0.096 174.965 174.900 -0.052 0.000 1.002 131 G CA -0.069 45.010 45.100 -0.035 0.000 0.702 131 G HN 0.302 nan 8.290 nan 0.000 0.515 132 L N -0.303 120.889 121.223 -0.052 0.000 2.375 132 L HA 0.703 5.043 4.340 -0.001 0.000 0.268 132 L C 1.304 178.151 176.870 -0.037 0.000 1.058 132 L CA -1.341 53.459 54.840 -0.067 0.000 0.803 132 L CB 0.823 42.830 42.059 -0.086 0.000 1.212 132 L HN 0.185 nan 8.230 nan 0.000 0.451 133 R N -0.040 120.437 120.500 -0.037 0.000 2.580 133 R HA 0.241 4.581 4.340 -0.001 0.000 0.267 133 R C -1.076 175.310 176.300 0.143 0.000 1.125 133 R CA -0.640 55.467 56.100 0.012 0.000 1.188 133 R CB 0.366 30.622 30.300 -0.073 0.000 1.155 133 R HN 0.382 nan 8.270 nan 0.000 0.586 134 Y N 1.725 122.050 120.300 0.042 0.000 2.841 134 Y HA 0.221 4.771 4.550 -0.001 0.000 0.329 134 Y C -1.078 174.916 175.900 0.158 0.000 1.062 134 Y CA -1.646 56.500 58.100 0.078 0.000 1.281 134 Y CB -0.238 38.269 38.460 0.078 0.000 1.147 134 Y HN 0.522 nan 8.280 nan 0.000 0.521 135 D N 2.233 122.697 120.400 0.106 0.000 2.339 135 D HA 0.443 5.083 4.640 -0.001 0.000 0.245 135 D C -0.341 175.894 176.300 -0.107 0.000 1.115 135 D CA 0.288 54.335 54.000 0.077 0.000 0.917 135 D CB 1.775 42.708 40.800 0.222 0.000 1.192 135 D HN 0.455 nan 8.370 nan 0.000 0.428 136 S N -1.114 114.525 115.700 -0.101 0.000 2.643 136 S HA 0.483 4.953 4.470 -0.001 0.000 0.266 136 S C 0.343 174.736 174.600 -0.346 0.000 1.130 136 S CA 0.031 58.093 58.200 -0.231 0.000 0.817 136 S CB 0.616 63.668 63.200 -0.247 0.000 1.107 136 S HN 0.291 nan 8.310 nan 0.000 0.471 137 A N 1.302 123.715 122.820 -0.679 0.000 1.877 137 A HA 0.287 4.606 4.320 -0.001 0.000 0.216 137 A C 0.995 178.201 177.584 -0.629 0.000 1.186 137 A CA 1.804 53.154 52.037 -1.146 0.000 0.620 137 A CB -0.792 17.352 19.000 -1.427 0.000 0.822 137 A HN 0.824 nan 8.150 nan 0.000 0.443 138 S N -1.109 114.310 115.700 -0.467 0.000 2.751 138 S HA 0.472 4.941 4.470 -0.001 0.000 0.310 138 S C -0.235 174.223 174.600 -0.237 0.000 1.128 138 S CA 0.003 58.009 58.200 -0.322 0.000 0.931 138 S CB 1.326 64.339 63.200 -0.312 0.000 1.177 138 S HN 0.582 nan 8.310 nan 0.000 0.530 139 D N -0.877 119.403 120.400 -0.200 0.000 2.539 139 D HA -0.001 4.638 4.640 -0.001 0.000 0.232 139 D C 0.126 176.287 176.300 -0.232 0.000 1.256 139 D CA -0.139 53.787 54.000 -0.124 0.000 0.810 139 D CB -0.404 40.378 40.800 -0.030 0.000 1.090 139 D HN 0.590 nan 8.370 nan 0.000 0.519 140 N N 0.552 119.047 118.700 -0.342 0.000 2.200 140 N HA 0.112 4.852 4.740 -0.001 0.000 0.224 140 N C -0.592 174.579 175.510 -0.564 0.000 1.179 140 N CA -0.162 52.658 53.050 -0.383 0.000 0.877 140 N CB 1.523 39.893 38.487 -0.194 0.000 1.072 140 N HN -0.102 nan 8.380 nan 0.000 0.519 141 V N 1.313 120.790 119.914 -0.728 0.000 2.733 141 V HA 0.529 4.649 4.120 -0.001 0.000 0.306 141 V C -1.210 174.534 176.094 -0.585 0.000 1.084 141 V CA -0.761 61.204 62.300 -0.559 0.000 0.905 141 V CB 1.248 32.878 31.823 -0.322 0.000 1.010 141 V HN -0.038 nan 8.190 nan 0.000 0.424 142 F N 1.960 121.925 119.950 0.025 0.000 2.594 142 F HA 0.591 5.118 4.527 -0.001 0.000 0.335 142 F C 1.135 176.563 175.800 -0.622 0.000 1.058 142 F CA -1.086 56.834 58.000 -0.133 0.000 0.981 142 F CB 1.720 40.682 39.000 -0.063 0.000 1.289 142 F HN 0.472 nan 8.300 nan 0.000 0.490 143 M N 0.371 119.457 119.600 -0.856 0.000 2.074 143 M HA -0.075 4.405 4.480 -0.001 0.000 0.259 143 M C -0.507 175.516 176.300 -0.461 0.000 1.079 143 M CA 2.105 56.661 55.300 -1.240 0.000 1.119 143 M CB 0.064 31.918 32.600 -1.244 0.000 1.297 143 M HN 0.830 nan 8.290 nan 0.000 0.416 144 D N -2.366 117.889 120.400 -0.241 0.000 2.677 144 D HA 0.434 5.073 4.640 -0.001 0.000 0.298 144 D C 0.275 176.547 176.300 -0.046 0.000 1.250 144 D CA -0.044 53.895 54.000 -0.102 0.000 0.888 144 D CB 0.411 41.159 40.800 -0.085 0.000 1.397 144 D HN 0.163 nan 8.370 nan 0.000 0.461 145 A N 0.366 123.173 122.820 -0.022 0.000 1.859 145 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 145 A C 1.769 179.331 177.584 -0.035 0.000 1.198 145 A CA 2.603 54.629 52.037 -0.018 0.000 0.629 145 A CB -1.346 17.649 19.000 -0.007 0.000 0.830 145 A HN 0.791 nan 8.150 nan 0.000 0.446 146 E N -1.340 118.843 120.200 -0.028 0.000 2.338 146 E HA -0.201 4.149 4.350 -0.001 0.000 0.197 146 E C 1.774 178.353 176.600 -0.035 0.000 1.007 146 E CA 1.014 57.397 56.400 -0.030 0.000 0.849 146 E CB -0.194 29.497 29.700 -0.014 0.000 0.774 146 E HN 0.580 nan 8.360 nan 0.000 0.506 147 Q N 1.026 120.804 119.800 -0.036 0.000 2.137 147 Q HA -0.139 4.200 4.340 -0.001 0.000 0.198 147 Q C 2.031 177.978 176.000 -0.088 0.000 0.960 147 Q CA 1.819 57.604 55.803 -0.029 0.000 0.847 147 Q CB 0.093 28.822 28.738 -0.015 0.000 0.915 147 Q HN 0.750 nan 8.270 nan 0.000 0.448 148 E N -0.365 119.757 120.200 -0.129 0.000 2.285 148 E HA 0.019 4.369 4.350 -0.001 0.000 0.194 148 E C 1.772 178.258 176.600 -0.190 0.000 0.997 148 E CA 0.811 57.057 56.400 -0.256 0.000 0.845 148 E CB -0.054 29.437 29.700 -0.349 0.000 0.782 148 E HN 0.157 nan 8.360 nan 0.000 0.491 149 A N 2.051 124.797 122.820 -0.123 0.000 1.854 149 A HA -0.120 4.200 4.320 -0.001 0.000 0.214 149 A C 2.152 179.671 177.584 -0.107 0.000 1.192 149 A CA 1.476 53.454 52.037 -0.098 0.000 0.611 149 A CB -0.364 18.595 19.000 -0.070 0.000 0.832 149 A HN 0.121 nan 8.150 nan 0.000 0.442 150 K N -0.315 120.020 120.400 -0.108 0.000 2.063 150 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 150 K C 2.315 178.820 176.600 -0.158 0.000 1.048 150 K CA 1.239 57.454 56.287 -0.119 0.000 0.928 150 K CB -0.350 32.090 32.500 -0.100 0.000 0.713 150 K HN 0.450 nan 8.250 nan 0.000 0.442 151 A N 1.474 124.171 122.820 -0.205 0.000 1.883 151 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 151 A C 2.052 179.546 177.584 -0.150 0.000 1.186 151 A CA 1.841 53.736 52.037 -0.237 0.000 0.624 151 A CB -0.322 18.539 19.000 -0.232 0.000 0.822 151 A HN 0.086 nan 8.150 nan 0.000 0.444 152 K N -0.143 120.174 120.400 -0.138 0.000 2.167 152 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 152 K C 1.897 178.451 176.600 -0.077 0.000 1.052 152 K CA 1.487 57.715 56.287 -0.099 0.000 0.956 152 K CB -0.165 32.275 32.500 -0.099 0.000 0.735 152 K HN 0.325 nan 8.250 nan 0.000 0.451 153 K N 0.150 120.500 120.400 -0.084 0.000 2.026 153 K HA 0.000 4.320 4.320 -0.001 0.000 0.208 153 K C 1.573 178.134 176.600 -0.065 0.000 1.048 153 K CA 1.646 57.891 56.287 -0.069 0.000 0.929 153 K CB -0.446 32.010 32.500 -0.074 0.000 0.713 153 K HN 0.137 nan 8.250 nan 0.000 0.439 154 A N 0.238 123.011 122.820 -0.079 0.000 2.208 154 A HA 0.046 4.366 4.320 -0.001 0.000 0.209 154 A C 0.457 178.006 177.584 -0.058 0.000 1.161 154 A CA 0.740 52.734 52.037 -0.071 0.000 0.782 154 A CB -0.661 18.284 19.000 -0.092 0.000 0.816 154 A HN 0.649 nan 8.150 nan 0.000 0.477 155 N N -0.281 118.386 118.700 -0.056 0.000 2.696 155 N HA -0.228 4.512 4.740 -0.001 0.000 0.256 155 N C -0.505 174.990 175.510 -0.024 0.000 1.031 155 N CA 1.160 54.188 53.050 -0.036 0.000 0.730 155 N CB -2.040 36.431 38.487 -0.026 0.000 0.894 155 N HN 0.683 nan 8.380 nan 0.000 0.544 156 N N 0.291 118.974 118.700 -0.029 0.000 2.752 156 N HA 0.227 4.967 4.740 -0.001 0.000 0.260 156 N C -2.787 172.771 175.510 0.080 0.000 1.562 156 N CA -1.550 51.504 53.050 0.006 0.000 0.788 156 N CB 0.937 39.400 38.487 -0.040 0.000 1.192 156 N HN 0.137 nan 8.380 nan 0.000 0.503 157 P HA -0.090 nan 4.420 nan 0.000 0.265 157 P C -0.567 176.927 177.300 0.323 0.000 1.193 157 P CA 0.157 63.360 63.100 0.171 0.000 0.765 157 P CB 0.864 32.639 31.700 0.124 0.000 0.823 158 Q N 2.130 122.184 119.800 0.423 0.000 2.283 158 Q HA -0.091 4.248 4.340 -0.001 0.000 0.301 158 Q C -0.489 175.655 176.000 0.240 0.000 1.063 158 Q CA 0.416 56.400 55.803 0.302 0.000 0.952 158 Q CB 0.045 28.997 28.738 0.358 0.000 1.166 158 Q HN 0.551 nan 8.270 nan 0.000 0.381 159 H N 1.382 120.480 119.070 0.046 0.000 2.489 159 H HA 0.383 4.938 4.556 -0.001 0.000 0.343 159 H C -1.247 174.075 175.328 -0.010 0.000 1.086 159 H CA -0.568 55.501 56.048 0.035 0.000 1.198 159 H CB 1.451 31.243 29.762 0.051 0.000 1.490 159 H HN 0.518 nan 8.280 nan 0.000 0.504 160 S N 5.794 121.134 115.700 -0.601 0.000 2.439 160 S HA 0.205 4.674 4.470 -0.001 0.000 0.282 160 S C 0.036 174.212 174.600 -0.705 0.000 1.170 160 S CA -0.742 57.153 58.200 -0.508 0.000 1.054 160 S CB -0.117 62.902 63.200 -0.302 0.000 0.956 160 S HN 0.518 nan 8.310 nan 0.000 0.490 161 L N 3.774 124.784 121.223 -0.355 0.000 2.559 161 L HA 0.055 4.394 4.340 -0.001 0.000 0.282 161 L C 1.435 178.242 176.870 -0.105 0.000 1.232 161 L CA -0.123 54.650 54.840 -0.112 0.000 0.885 161 L CB -0.163 41.956 42.059 0.101 0.000 1.131 161 L HN 0.617 nan 8.230 nan 0.000 0.498 162 T N -0.745 113.790 114.554 -0.032 0.000 2.874 162 T HA 0.226 4.575 4.350 -0.001 0.000 0.281 162 T C 0.932 175.576 174.700 -0.094 0.000 0.994 162 T CA -0.909 61.169 62.100 -0.038 0.000 1.015 162 T CB 1.253 70.130 68.868 0.015 0.000 1.028 162 T HN 0.535 nan 8.240 nan 0.000 0.523 163 K N 0.303 120.655 120.400 -0.080 0.000 2.211 163 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 163 K C 1.554 178.084 176.600 -0.117 0.000 1.047 163 K CA 1.553 57.772 56.287 -0.114 0.000 0.935 163 K CB -0.093 32.424 32.500 0.028 0.000 0.728 163 K HN 0.603 nan 8.250 nan 0.000 0.452 164 D N 0.801 121.161 120.400 -0.066 0.000 2.194 164 D HA -0.093 4.547 4.640 -0.001 0.000 0.204 164 D C 1.479 177.738 176.300 -0.069 0.000 0.964 164 D CA 0.972 54.939 54.000 -0.055 0.000 0.846 164 D CB 0.185 40.966 40.800 -0.031 0.000 0.962 164 D HN 0.354 nan 8.370 nan 0.000 0.490 165 E N 0.407 120.572 120.200 -0.059 0.000 2.285 165 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 165 E C 2.173 178.755 176.600 -0.030 0.000 0.997 165 E CA 0.190 56.564 56.400 -0.044 0.000 0.845 165 E CB 0.245 29.971 29.700 0.043 0.000 0.782 165 E HN 0.290 nan 8.360 nan 0.000 0.491 166 I N 1.332 121.799 120.570 -0.173 0.000 2.353 166 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 166 I C 2.087 178.058 176.117 -0.242 0.000 1.119 166 I CA 1.103 62.143 61.300 -0.433 0.000 1.417 166 I CB -0.066 37.294 38.000 -1.066 0.000 1.078 166 I HN 0.011 nan 8.210 nan 0.000 0.421 167 K N 0.231 120.537 120.400 -0.157 0.000 2.097 167 K HA -0.251 4.068 4.320 -0.001 0.000 0.206 167 K C 2.102 178.711 176.600 0.015 0.000 1.049 167 K CA 1.271 57.530 56.287 -0.047 0.000 0.933 167 K CB -0.201 32.277 32.500 -0.036 0.000 0.717 167 K HN 0.132 nan 8.250 nan 0.000 0.442 168 Q N 0.421 120.208 119.800 -0.022 0.000 2.124 168 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 168 Q C 1.565 177.560 176.000 -0.009 0.000 0.977 168 Q CA 1.653 57.423 55.803 -0.055 0.000 0.850 168 Q CB -0.292 28.357 28.738 -0.147 0.000 0.901 168 Q HN 0.346 nan 8.270 nan 0.000 0.429 169 Y N -0.333 120.000 120.300 0.055 0.000 2.242 169 Y HA -0.043 4.507 4.550 -0.001 0.000 0.291 169 Y C 1.932 178.023 175.900 0.319 0.000 1.137 169 Y CA 1.054 59.251 58.100 0.161 0.000 1.181 169 Y CB -0.067 38.583 38.460 0.316 0.000 0.989 169 Y HN 0.127 nan 8.280 nan 0.000 0.527 170 I N -0.628 120.210 120.570 0.447 0.000 2.315 170 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 170 I C 2.116 178.395 176.117 0.270 0.000 1.117 170 I CA 1.065 62.594 61.300 0.382 0.000 1.404 170 I CB -0.171 37.962 38.000 0.222 0.000 1.071 170 I HN -0.019 nan 8.210 nan 0.000 0.419 171 K N 1.072 121.572 120.400 0.168 0.000 2.009 171 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 171 K C 1.920 178.590 176.600 0.117 0.000 1.049 171 K CA 1.605 57.955 56.287 0.106 0.000 0.929 171 K CB -0.427 32.100 32.500 0.046 0.000 0.714 171 K HN 0.336 nan 8.250 nan 0.000 0.440 172 E N -1.103 119.156 120.200 0.098 0.000 2.160 172 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 172 E C 1.910 178.568 176.600 0.096 0.000 0.991 172 E CA 1.085 57.518 56.400 0.056 0.000 0.810 172 E CB -0.238 29.443 29.700 -0.033 0.000 0.742 172 E HN 0.304 nan 8.360 nan 0.000 0.466 173 Y N 0.440 120.816 120.300 0.127 0.000 2.145 173 Y HA -0.234 4.316 4.550 -0.001 0.000 0.286 173 Y C 2.347 178.298 175.900 0.084 0.000 1.145 173 Y CA 1.005 59.173 58.100 0.113 0.000 1.148 173 Y CB -0.382 38.140 38.460 0.103 0.000 0.981 173 Y HN -0.111 nan 8.280 nan 0.000 0.507 174 V N -0.412 119.649 119.914 0.245 0.000 2.295 174 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 174 V C 2.265 178.426 176.094 0.112 0.000 1.049 174 V CA 2.106 64.494 62.300 0.147 0.000 1.024 174 V CB -0.720 31.170 31.823 0.112 0.000 0.648 174 V HN 0.284 nan 8.190 nan 0.000 0.447 175 Q N 0.496 120.361 119.800 0.108 0.000 2.124 175 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 175 Q C 2.097 178.158 176.000 0.102 0.000 0.977 175 Q CA 2.105 57.964 55.803 0.093 0.000 0.850 175 Q CB -0.589 28.202 28.738 0.089 0.000 0.901 175 Q HN 0.616 nan 8.270 nan 0.000 0.429 176 A N -0.288 122.602 122.820 0.117 0.000 1.968 176 A HA 0.124 4.444 4.320 -0.001 0.000 0.217 176 A C 2.194 179.827 177.584 0.082 0.000 1.169 176 A CA 1.393 53.501 52.037 0.118 0.000 0.638 176 A CB -0.815 18.264 19.000 0.132 0.000 0.812 176 A HN 0.450 nan 8.150 nan 0.000 0.446 177 A N 0.049 122.923 122.820 0.090 0.000 1.898 177 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 177 A C 2.103 179.700 177.584 0.021 0.000 1.181 177 A CA 1.688 53.757 52.037 0.053 0.000 0.620 177 A CB -0.371 18.672 19.000 0.072 0.000 0.819 177 A HN 0.498 nan 8.150 nan 0.000 0.442 178 K N -0.110 120.314 120.400 0.040 0.000 2.026 178 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 178 K C 1.796 178.415 176.600 0.033 0.000 1.048 178 K CA 1.720 58.024 56.287 0.029 0.000 0.929 178 K CB -0.328 32.196 32.500 0.041 0.000 0.713 178 K HN 0.628 nan 8.250 nan 0.000 0.439 179 N N 0.108 118.840 118.700 0.053 0.000 2.166 179 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 179 N C 1.711 177.259 175.510 0.064 0.000 1.019 179 N CA 1.080 54.168 53.050 0.065 0.000 0.856 179 N CB 0.011 38.550 38.487 0.085 0.000 0.993 179 N HN 0.026 nan 8.380 nan 0.000 0.426 180 S N 0.617 116.335 115.700 0.029 0.000 2.368 180 S HA 0.001 4.471 4.470 -0.001 0.000 0.224 180 S C 1.867 176.449 174.600 -0.030 0.000 1.029 180 S CA 0.604 58.809 58.200 0.009 0.000 0.988 180 S CB -0.020 63.123 63.200 -0.094 0.000 0.838 180 S HN 0.237 nan 8.310 nan 0.000 0.462 181 I N 2.063 122.597 120.570 -0.061 0.000 2.233 181 I HA -0.070 4.100 4.170 -0.001 0.000 0.243 181 I C 2.763 178.869 176.117 -0.020 0.000 1.093 181 I CA 1.088 62.335 61.300 -0.089 0.000 1.380 181 I CB -1.811 36.135 38.000 -0.089 0.000 1.067 181 I HN 0.213 nan 8.210 nan 0.000 0.413 182 A N 1.060 123.890 122.820 0.015 0.000 1.917 182 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 182 A C 2.366 179.998 177.584 0.079 0.000 1.182 182 A CA 2.059 54.119 52.037 0.039 0.000 0.633 182 A CB -0.801 18.225 19.000 0.043 0.000 0.819 182 A HN 0.424 nan 8.150 nan 0.000 0.448 183 A N -1.977 120.921 122.820 0.130 0.000 2.239 183 A HA 0.395 4.714 4.320 -0.001 0.000 0.209 183 A C 1.686 179.464 177.584 0.324 0.000 1.171 183 A CA 1.279 53.444 52.037 0.215 0.000 0.768 183 A CB -0.976 18.185 19.000 0.267 0.000 0.790 183 A HN 1.998 nan 8.150 nan 0.000 0.478 184 G N -2.405 106.505 108.800 0.183 0.000 2.134 184 G HA2 0.176 4.136 3.960 -0.001 0.000 0.209 184 G HA3 0.176 4.136 3.960 -0.001 0.000 0.209 184 G C 0.292 175.146 174.900 -0.078 0.000 0.993 184 G CA 0.125 45.308 45.100 0.139 0.000 0.669 184 G HN 1.473 nan 8.290 nan 0.000 0.519 185 A N -0.159 122.415 122.820 -0.409 0.000 2.351 185 A HA 0.616 4.936 4.320 -0.001 0.000 0.257 185 A C 1.141 178.443 177.584 -0.470 0.000 1.087 185 A CA 0.494 52.053 52.037 -0.796 0.000 0.798 185 A CB 0.441 18.873 19.000 -0.946 0.000 1.033 185 A HN 0.150 nan 8.150 nan 0.000 0.488 186 D N 0.341 120.429 120.400 -0.520 0.000 2.277 186 D HA 0.236 4.875 4.640 -0.001 0.000 0.208 186 D C 0.863 176.529 176.300 -1.057 0.000 0.962 186 D CA 1.752 55.413 54.000 -0.564 0.000 0.865 186 D CB 0.387 40.972 40.800 -0.358 0.000 0.939 186 D HN 0.799 nan 8.370 nan 0.000 0.510 187 G N -0.359 107.682 108.800 -1.265 0.000 2.349 187 G HA2 0.397 4.356 3.960 -0.001 0.000 0.294 187 G HA3 0.397 4.356 3.960 -0.001 0.000 0.294 187 G C -1.543 173.048 174.900 -0.516 0.000 1.380 187 G CA -0.275 44.060 45.100 -1.275 0.000 0.811 187 G HN 0.091 nan 8.290 nan 0.000 0.519 188 V N -2.548 117.343 119.914 -0.038 0.000 2.914 188 V HA 0.919 5.038 4.120 -0.001 0.000 0.314 188 V C -0.550 175.756 176.094 0.353 0.000 1.084 188 V CA -0.886 61.507 62.300 0.155 0.000 0.963 188 V CB 1.904 33.757 31.823 0.050 0.000 1.025 188 V HN 1.065 nan 8.190 nan 0.000 0.432 189 E N 2.773 123.145 120.200 0.286 0.000 2.176 189 E HA 0.568 4.917 4.350 -0.001 0.000 0.267 189 E C -1.258 175.419 176.600 0.128 0.000 0.893 189 E CA -0.923 55.603 56.400 0.210 0.000 0.761 189 E CB 1.937 31.821 29.700 0.306 0.000 1.133 189 E HN 0.813 nan 8.360 nan 0.000 0.409 190 I N 4.215 124.814 120.570 0.047 0.000 2.337 190 I HA 0.092 4.261 4.170 -0.001 0.000 0.291 190 I C 0.208 176.360 176.117 0.058 0.000 1.046 190 I CA -0.494 60.836 61.300 0.050 0.000 1.324 190 I CB 0.551 38.506 38.000 -0.075 0.000 1.409 190 I HN 0.416 nan 8.210 nan 0.000 0.494 191 N N 4.778 123.562 118.700 0.140 0.000 2.439 191 N HA 0.060 4.800 4.740 -0.001 0.000 0.243 191 N C 0.028 175.638 175.510 0.166 0.000 1.088 191 N CA 0.323 53.468 53.050 0.158 0.000 0.940 191 N CB 0.931 39.545 38.487 0.211 0.000 1.180 191 N HN 0.482 nan 8.380 nan 0.000 0.505 192 S N 1.758 117.515 115.700 0.096 0.000 2.651 192 S HA 0.577 5.047 4.470 -0.001 0.000 0.246 192 S C -0.171 174.502 174.600 0.121 0.000 1.039 192 S CA -0.356 57.885 58.200 0.067 0.000 1.013 192 S CB -0.315 62.877 63.200 -0.013 0.000 0.861 192 S HN 0.690 nan 8.310 nan 0.000 0.485 193 A N 1.031 123.953 122.820 0.170 0.000 2.470 193 A HA 0.745 5.064 4.320 -0.001 0.000 0.271 193 A C 0.187 177.893 177.584 0.203 0.000 1.269 193 A CA -0.582 51.548 52.037 0.155 0.000 0.828 193 A CB 0.304 19.357 19.000 0.087 0.000 1.374 193 A HN 0.293 nan 8.150 nan 0.000 0.454 194 N N -1.024 117.760 118.700 0.140 0.000 2.714 194 N HA -0.186 4.554 4.740 -0.001 0.000 0.250 194 N C 0.820 176.211 175.510 -0.198 0.000 1.117 194 N CA 2.676 55.790 53.050 0.108 0.000 0.719 194 N CB -1.527 37.127 38.487 0.279 0.000 1.081 194 N HN 2.234 nan 8.380 nan 0.000 0.557 195 G N -2.558 106.185 108.800 -0.095 0.000 2.153 195 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.252 195 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.252 195 G C 0.053 174.839 174.900 -0.190 0.000 0.994 195 G CA 0.665 45.688 45.100 -0.127 0.000 0.698 195 G HN 0.472 nan 8.290 nan 0.000 0.521 196 Y N -1.362 119.021 120.300 0.139 0.000 2.344 196 Y HA 0.589 5.139 4.550 -0.001 0.000 0.330 196 Y C 1.719 177.595 175.900 -0.039 0.000 1.330 196 Y CA -0.812 57.348 58.100 0.100 0.000 1.479 196 Y CB -0.056 38.558 38.460 0.256 0.000 1.428 196 Y HN 0.047 nan 8.280 nan 0.000 0.544 197 L N 0.683 121.964 121.223 0.096 0.000 2.017 197 L HA -0.341 3.999 4.340 -0.001 0.000 0.234 197 L C 1.963 178.843 176.870 0.017 0.000 1.097 197 L CA 2.003 56.829 54.840 -0.024 0.000 0.816 197 L CB -1.120 40.870 42.059 -0.115 0.000 0.914 197 L HN 0.753 nan 8.230 nan 0.000 0.444 198 L N -1.014 120.155 121.223 -0.090 0.000 2.081 198 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 198 L C 2.365 179.235 176.870 0.000 0.000 1.080 198 L CA 2.036 56.773 54.840 -0.170 0.000 0.754 198 L CB -0.786 41.105 42.059 -0.281 0.000 0.893 198 L HN 0.563 nan 8.230 nan 0.000 0.433 199 N N -0.437 118.277 118.700 0.023 0.000 2.244 199 N HA -0.213 4.526 4.740 -0.001 0.000 0.183 199 N C 1.892 177.372 175.510 -0.050 0.000 1.016 199 N CA 0.693 53.761 53.050 0.031 0.000 0.866 199 N CB 0.116 38.639 38.487 0.060 0.000 0.980 199 N HN 0.390 nan 8.380 nan 0.000 0.430 200 Q N -0.832 118.874 119.800 -0.157 0.000 2.226 200 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 200 Q C 1.102 176.916 176.000 -0.311 0.000 0.975 200 Q CA 1.117 56.679 55.803 -0.402 0.000 0.866 200 Q CB 0.039 28.348 28.738 -0.715 0.000 0.915 200 Q HN 0.435 nan 8.270 nan 0.000 0.440 201 F N -0.462 119.382 119.950 -0.176 0.000 2.335 201 F HA -0.009 4.518 4.527 -0.001 0.000 0.296 201 F C 1.706 177.458 175.800 -0.080 0.000 1.091 201 F CA 0.612 58.562 58.000 -0.083 0.000 1.399 201 F CB 0.163 39.194 39.000 0.052 0.000 1.067 201 F HN -0.000 nan 8.300 nan 0.000 0.520 202 L N -0.916 120.351 121.223 0.073 0.000 2.156 202 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 202 L C 0.695 177.520 176.870 -0.075 0.000 1.095 202 L CA 0.771 55.589 54.840 -0.038 0.000 0.770 202 L CB -0.241 41.758 42.059 -0.099 0.000 0.914 202 L HN -0.037 nan 8.230 nan 0.000 0.439 203 D N 0.724 121.090 120.400 -0.057 0.000 2.317 203 D HA 0.067 4.707 4.640 -0.001 0.000 0.252 203 D C -1.570 174.696 176.300 -0.056 0.000 1.174 203 D CA -1.689 52.289 54.000 -0.036 0.000 0.866 203 D CB 1.782 42.581 40.800 -0.002 0.000 1.127 203 D HN -0.015 nan 8.370 nan 0.000 0.467 204 P HA -0.170 nan 4.420 nan 0.000 0.225 204 P C 0.955 178.256 177.300 0.002 0.000 1.148 204 P CA 1.063 64.147 63.100 -0.026 0.000 0.779 204 P CB 0.341 32.035 31.700 -0.011 0.000 0.780 205 H N 1.169 120.214 119.070 -0.042 0.000 2.384 205 H HA 0.006 4.561 4.556 -0.001 0.000 0.300 205 H C 1.940 177.248 175.328 -0.033 0.000 1.057 205 H CA 2.114 58.153 56.048 -0.015 0.000 1.370 205 H CB -0.337 29.446 29.762 0.035 0.000 1.417 205 H HN 0.025 nan 8.280 nan 0.000 0.527 206 S N -1.083 114.469 115.700 -0.247 0.000 2.496 206 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 206 S C 0.830 175.161 174.600 -0.449 0.000 0.996 206 S CA 0.092 58.030 58.200 -0.436 0.000 0.927 206 S CB -0.045 62.749 63.200 -0.677 0.000 0.774 206 S HN 0.357 nan 8.310 nan 0.000 0.524 207 N N 2.298 120.797 118.700 -0.335 0.000 2.564 207 N HA 0.246 4.986 4.740 -0.001 0.000 0.248 207 N C -0.342 175.036 175.510 -0.221 0.000 0.986 207 N CA -0.041 52.814 53.050 -0.325 0.000 0.921 207 N CB 1.639 39.959 38.487 -0.278 0.000 1.136 207 N HN 0.300 nan 8.380 nan 0.000 0.509 208 T N 0.124 114.543 114.554 -0.224 0.000 3.293 208 T HA 0.372 4.722 4.350 -0.001 0.000 0.276 208 T C 0.514 175.136 174.700 -0.131 0.000 1.003 208 T CA -0.524 61.482 62.100 -0.157 0.000 0.916 208 T CB -0.061 68.713 68.868 -0.158 0.000 1.134 208 T HN 0.259 nan 8.240 nan 0.000 0.530 209 R N 0.745 121.169 120.500 -0.127 0.000 2.637 209 R HA 0.455 4.795 4.340 -0.001 0.000 0.269 209 R C 1.358 177.632 176.300 -0.044 0.000 1.089 209 R CA 0.250 56.303 56.100 -0.079 0.000 1.177 209 R CB 0.383 30.660 30.300 -0.040 0.000 1.091 209 R HN 0.438 nan 8.270 nan 0.000 0.540 210 T N -3.939 110.599 114.554 -0.027 0.000 3.003 210 T HA 0.019 4.368 4.350 -0.001 0.000 0.261 210 T C 0.350 175.045 174.700 -0.009 0.000 1.003 210 T CA -0.445 61.642 62.100 -0.023 0.000 0.917 210 T CB -0.040 68.812 68.868 -0.027 0.000 1.084 210 T HN 0.642 nan 8.240 nan 0.000 0.522 211 D N 1.802 122.213 120.400 0.018 0.000 2.425 211 D HA 0.039 4.679 4.640 -0.001 0.000 0.274 211 D C 1.183 177.492 176.300 0.015 0.000 1.242 211 D CA -0.706 53.313 54.000 0.033 0.000 1.060 211 D CB 0.270 41.120 40.800 0.082 0.000 1.112 211 D HN 0.253 nan 8.370 nan 0.000 0.561 212 E N -1.178 119.011 120.200 -0.018 0.000 2.510 212 E HA -0.197 4.153 4.350 -0.001 0.000 0.202 212 E C 0.088 176.486 176.600 -0.336 0.000 1.072 212 E CA 0.541 56.834 56.400 -0.180 0.000 0.883 212 E CB -0.242 29.315 29.700 -0.239 0.000 0.818 212 E HN 0.510 nan 8.360 nan 0.000 0.548 213 Y N -0.894 119.415 120.300 0.015 0.000 2.612 213 Y HA 0.414 4.963 4.550 -0.001 0.000 0.250 213 Y C 0.729 176.693 175.900 0.108 0.000 1.175 213 Y CA 0.063 58.211 58.100 0.080 0.000 1.205 213 Y CB 1.668 40.214 38.460 0.143 0.000 1.201 213 Y HN 0.091 nan 8.280 nan 0.000 0.532 214 G N -2.277 106.593 108.800 0.116 0.000 2.649 214 G HA2 0.459 4.418 3.960 -0.001 0.000 0.290 214 G HA3 0.459 4.418 3.960 -0.001 0.000 0.290 214 G C 0.372 175.260 174.900 -0.020 0.000 1.426 214 G CA -0.277 44.846 45.100 0.039 0.000 0.794 214 G HN 0.309 nan 8.290 nan 0.000 0.483 215 G N -1.357 107.417 108.800 -0.044 0.000 2.213 215 G HA2 0.188 4.147 3.960 -0.001 0.000 0.236 215 G HA3 0.188 4.147 3.960 -0.001 0.000 0.236 215 G C 0.561 175.419 174.900 -0.071 0.000 0.991 215 G CA 1.250 46.316 45.100 -0.055 0.000 0.629 215 G HN 2.488 nan 8.290 nan 0.000 0.517 216 S N -1.551 114.095 115.700 -0.090 0.000 2.587 216 S HA 0.685 5.155 4.470 -0.001 0.000 0.269 216 S C 0.931 175.428 174.600 -0.171 0.000 1.154 216 S CA -0.135 57.991 58.200 -0.123 0.000 0.824 216 S CB 0.878 64.000 63.200 -0.130 0.000 1.118 216 S HN 0.409 nan 8.310 nan 0.000 0.462 217 I N 1.207 121.641 120.570 -0.227 0.000 2.163 217 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 217 I C 2.469 178.288 176.117 -0.495 0.000 1.085 217 I CA 1.813 62.916 61.300 -0.328 0.000 1.347 217 I CB -0.435 37.344 38.000 -0.368 0.000 1.044 217 I HN 0.758 nan 8.210 nan 0.000 0.408 218 E N 0.759 120.622 120.200 -0.561 0.000 2.110 218 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 218 E C 1.867 178.328 176.600 -0.233 0.000 0.988 218 E CA 1.175 57.252 56.400 -0.538 0.000 0.804 218 E CB -0.159 29.338 29.700 -0.338 0.000 0.745 218 E HN 0.420 nan 8.360 nan 0.000 0.458 219 N N 0.048 118.641 118.700 -0.177 0.000 2.300 219 N HA -0.021 4.719 4.740 -0.001 0.000 0.179 219 N C 1.458 176.959 175.510 -0.016 0.000 1.016 219 N CA 0.649 53.631 53.050 -0.114 0.000 0.876 219 N CB -0.032 38.395 38.487 -0.100 0.000 0.979 219 N HN 0.085 nan 8.380 nan 0.000 0.432 220 R N 0.440 120.924 120.500 -0.026 0.000 2.115 220 R HA 0.095 4.435 4.340 -0.001 0.000 0.230 220 R C 1.697 178.040 176.300 0.072 0.000 1.111 220 R CA 1.142 57.269 56.100 0.045 0.000 0.976 220 R CB -0.116 30.161 30.300 -0.038 0.000 0.870 220 R HN 0.154 nan 8.270 nan 0.000 0.445 221 A N 0.757 123.592 122.820 0.026 0.000 2.169 221 A HA -0.038 4.281 4.320 -0.001 0.000 0.212 221 A C 1.964 179.611 177.584 0.105 0.000 1.153 221 A CA 0.221 52.305 52.037 0.078 0.000 0.756 221 A CB -0.255 18.870 19.000 0.208 0.000 0.813 221 A HN 0.188 nan 8.150 nan 0.000 0.471 222 R N -0.859 119.697 120.500 0.093 0.000 2.115 222 R HA -0.224 4.115 4.340 -0.001 0.000 0.239 222 R C 1.898 178.316 176.300 0.196 0.000 1.133 222 R CA 2.255 58.399 56.100 0.072 0.000 0.935 222 R CB -0.583 29.639 30.300 -0.130 0.000 0.853 222 R HN 0.406 nan 8.270 nan 0.000 0.433 223 F N 1.617 121.612 119.950 0.075 0.000 2.091 223 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 223 F C 2.151 177.869 175.800 -0.135 0.000 1.103 223 F CA 2.199 60.154 58.000 -0.075 0.000 1.228 223 F CB -1.090 37.627 39.000 -0.470 0.000 0.984 223 F HN 0.093 nan 8.300 nan 0.000 0.477 224 T N 1.561 116.091 114.554 -0.039 0.000 2.652 224 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 224 T C 2.296 176.934 174.700 -0.104 0.000 1.039 224 T CA 1.747 63.747 62.100 -0.167 0.000 1.153 224 T CB -0.578 68.219 68.868 -0.117 0.000 0.863 224 T HN 0.234 nan 8.240 nan 0.000 0.428 225 L N 0.613 121.821 121.223 -0.026 0.000 2.201 225 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 225 L C 2.660 179.522 176.870 -0.014 0.000 1.105 225 L CA 1.225 56.048 54.840 -0.029 0.000 0.775 225 L CB -0.521 41.535 42.059 -0.005 0.000 0.913 225 L HN 0.360 nan 8.230 nan 0.000 0.440 226 E N -0.454 119.767 120.200 0.036 0.000 2.152 226 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 226 E C 2.282 178.887 176.600 0.009 0.000 0.983 226 E CA 0.938 57.369 56.400 0.051 0.000 0.818 226 E CB 0.045 29.817 29.700 0.121 0.000 0.758 226 E HN 0.292 nan 8.360 nan 0.000 0.467 227 V N 0.952 120.829 119.914 -0.061 0.000 2.358 227 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 227 V C 2.337 178.335 176.094 -0.161 0.000 1.047 227 V CA 1.139 63.311 62.300 -0.213 0.000 1.035 227 V CB -0.334 31.151 31.823 -0.563 0.000 0.658 227 V HN 0.113 nan 8.190 nan 0.000 0.452 228 V N 0.411 120.244 119.914 -0.136 0.000 2.220 228 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 228 V C 2.364 178.432 176.094 -0.044 0.000 1.049 228 V CA 2.487 64.729 62.300 -0.096 0.000 1.003 228 V CB -0.722 31.043 31.823 -0.097 0.000 0.634 228 V HN 0.563 nan 8.190 nan 0.000 0.444 229 D N 0.175 120.558 120.400 -0.028 0.000 2.133 229 D HA -0.179 4.461 4.640 -0.001 0.000 0.195 229 D C 2.154 178.460 176.300 0.009 0.000 0.997 229 D CA 1.771 55.770 54.000 -0.003 0.000 0.840 229 D CB -0.451 40.350 40.800 0.000 0.000 0.947 229 D HN 0.470 nan 8.370 nan 0.000 0.452 230 A N 0.692 123.517 122.820 0.008 0.000 1.877 230 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 230 A C 2.424 180.025 177.584 0.029 0.000 1.186 230 A CA 0.923 52.975 52.037 0.026 0.000 0.620 230 A CB -0.737 18.287 19.000 0.040 0.000 0.822 230 A HN 0.207 nan 8.150 nan 0.000 0.443 231 L N -0.415 120.817 121.223 0.014 0.000 2.093 231 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 231 L C 2.502 179.387 176.870 0.025 0.000 1.085 231 L CA 0.939 55.794 54.840 0.024 0.000 0.755 231 L CB -0.622 41.444 42.059 0.013 0.000 0.904 231 L HN 0.249 nan 8.230 nan 0.000 0.435 232 V N 0.874 120.805 119.914 0.029 0.000 2.343 232 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 232 V C 2.501 178.628 176.094 0.054 0.000 1.051 232 V CA 2.105 64.439 62.300 0.056 0.000 1.036 232 V CB -0.671 31.199 31.823 0.078 0.000 0.654 232 V HN 0.600 nan 8.190 nan 0.000 0.451 233 E N 1.891 122.116 120.200 0.042 0.000 2.106 233 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 233 E C 1.985 178.603 176.600 0.030 0.000 0.984 233 E CA 1.613 58.035 56.400 0.038 0.000 0.806 233 E CB -0.712 29.007 29.700 0.032 0.000 0.750 233 E HN 0.449 nan 8.360 nan 0.000 0.458 234 A N 1.422 124.259 122.820 0.028 0.000 1.872 234 A HA 0.061 4.381 4.320 -0.001 0.000 0.214 234 A C 2.284 179.874 177.584 0.010 0.000 1.187 234 A CA 1.615 53.667 52.037 0.024 0.000 0.614 234 A CB -0.530 18.491 19.000 0.035 0.000 0.826 234 A HN 0.554 nan 8.150 nan 0.000 0.442 235 I N -5.796 114.775 120.570 0.000 0.000 4.338 235 I HA 0.557 4.727 4.170 -0.001 0.000 0.329 235 I C 0.569 176.654 176.117 -0.055 0.000 1.378 235 I CA 0.168 61.452 61.300 -0.027 0.000 1.170 235 I CB 0.455 38.431 38.000 -0.039 0.000 1.206 235 I HN 0.509 nan 8.210 nan 0.000 0.432 236 G N 3.114 111.889 108.800 -0.041 0.000 2.907 236 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 236 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 236 G C 0.452 175.277 174.900 -0.124 0.000 1.115 236 G CA 0.012 45.047 45.100 -0.109 0.000 0.760 236 G HN 0.619 nan 8.290 nan 0.000 0.620 237 H N 1.029 120.116 119.070 0.029 0.000 2.456 237 H HA -0.092 4.464 4.556 -0.001 0.000 0.296 237 H C 1.783 177.163 175.328 0.087 0.000 1.079 237 H CA 1.624 57.701 56.048 0.047 0.000 1.322 237 H CB 0.101 29.890 29.762 0.045 0.000 1.388 237 H HN 0.678 nan 8.280 nan 0.000 0.538 238 E N 2.224 122.248 120.200 -0.293 0.000 2.494 238 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 238 E C 0.705 177.375 176.600 0.117 0.000 1.074 238 E CA 0.147 56.544 56.400 -0.006 0.000 0.867 238 E CB -0.075 29.570 29.700 -0.091 0.000 0.924 238 E HN 0.515 nan 8.360 nan 0.000 0.502 239 K N 0.460 120.886 120.400 0.043 0.000 2.469 239 K HA 0.272 4.591 4.320 -0.001 0.000 0.204 239 K C -0.468 176.216 176.600 0.139 0.000 1.047 239 K CA -0.093 56.168 56.287 -0.044 0.000 1.072 239 K CB 1.810 34.201 32.500 -0.182 0.000 0.863 239 K HN -0.088 nan 8.250 nan 0.000 0.530 240 V N 0.524 120.589 119.914 0.252 0.000 2.604 240 V HA 0.617 4.737 4.120 -0.001 0.000 0.305 240 V C 0.080 176.168 176.094 -0.009 0.000 1.043 240 V CA -0.951 61.448 62.300 0.165 0.000 0.888 240 V CB 1.870 33.721 31.823 0.047 0.000 0.995 240 V HN 0.274 nan 8.190 nan 0.000 0.429 241 G N 2.576 111.231 108.800 -0.242 0.000 2.574 241 G HA2 0.710 4.670 3.960 -0.001 0.000 0.299 241 G HA3 0.710 4.670 3.960 -0.001 0.000 0.299 241 G C -2.090 172.452 174.900 -0.597 0.000 1.298 241 G CA -0.664 43.823 45.100 -1.022 0.000 0.952 241 G HN 0.569 nan 8.290 nan 0.000 0.477 242 L N 0.623 121.468 121.223 -0.630 0.000 2.376 242 L HA 0.666 5.006 4.340 -0.001 0.000 0.275 242 L C 0.047 176.802 176.870 -0.193 0.000 0.987 242 L CA -0.837 53.810 54.840 -0.322 0.000 0.828 242 L CB 1.772 43.639 42.059 -0.320 0.000 1.249 242 L HN 0.563 nan 8.230 nan 0.000 0.409 243 R N 4.297 124.760 120.500 -0.062 0.000 2.265 243 R HA 0.729 5.069 4.340 -0.001 0.000 0.319 243 R C -1.607 174.681 176.300 -0.021 0.000 1.006 243 R CA -0.574 55.521 56.100 -0.009 0.000 0.880 243 R CB 0.835 31.131 30.300 -0.006 0.000 1.077 243 R HN 0.554 nan 8.270 nan 0.000 0.454 244 L N 2.252 123.453 121.223 -0.038 0.000 2.371 244 L HA 0.460 4.799 4.340 -0.001 0.000 0.262 244 L C -0.619 176.197 176.870 -0.090 0.000 1.006 244 L CA -0.346 54.486 54.840 -0.013 0.000 0.818 244 L CB 2.231 44.298 42.059 0.013 0.000 1.354 244 L HN 0.782 nan 8.230 nan 0.000 0.415 245 S N 0.001 115.618 115.700 -0.139 0.000 2.293 245 S HA 0.435 4.904 4.470 -0.001 0.000 0.154 245 S C -2.367 172.010 174.600 -0.371 0.000 1.602 245 S CA -0.921 57.183 58.200 -0.160 0.000 1.260 245 S CB 1.077 64.251 63.200 -0.042 0.000 1.270 245 S HN 0.396 nan 8.310 nan 0.000 0.416 246 P HA -0.173 nan 4.420 nan 0.000 0.217 246 P C 0.390 177.292 177.300 -0.664 0.000 1.162 246 P CA 1.583 64.014 63.100 -1.114 0.000 0.901 246 P CB -0.121 31.140 31.700 -0.732 0.000 0.793 247 Y N -1.438 118.765 120.300 -0.160 0.000 2.461 247 Y HA 0.324 4.874 4.550 -0.001 0.000 0.277 247 Y C 1.719 177.551 175.900 -0.114 0.000 1.182 247 Y CA -0.368 57.652 58.100 -0.133 0.000 1.276 247 Y CB -0.756 37.652 38.460 -0.086 0.000 1.087 247 Y HN -0.152 nan 8.280 nan 0.000 0.519 248 G N 0.451 109.268 108.800 0.029 0.000 2.491 248 G HA2 0.302 4.262 3.960 -0.001 0.000 0.238 248 G HA3 0.302 4.262 3.960 -0.001 0.000 0.238 248 G C 0.857 175.805 174.900 0.080 0.000 1.277 248 G CA 0.242 45.382 45.100 0.067 0.000 0.851 248 G HN 0.268 nan 8.290 nan 0.000 0.573 249 V N -0.020 119.967 119.914 0.122 0.000 3.432 249 V HA 0.373 4.493 4.120 -0.001 0.000 0.298 249 V C 0.754 176.972 176.094 0.206 0.000 1.464 249 V CA -0.508 61.867 62.300 0.124 0.000 1.046 249 V CB -0.898 30.974 31.823 0.083 0.000 0.887 249 V HN 0.479 nan 8.190 nan 0.000 0.441 250 F N 3.671 123.668 119.950 0.078 0.000 2.607 250 F HA 0.323 4.850 4.527 -0.001 0.000 0.374 250 F C 1.172 177.037 175.800 0.109 0.000 1.104 250 F CA 0.459 58.523 58.000 0.107 0.000 1.296 250 F CB -0.157 38.915 39.000 0.120 0.000 1.085 250 F HN 0.383 nan 8.300 nan 0.000 0.584 251 N N 2.581 120.984 118.700 -0.495 0.000 2.776 251 N HA -0.238 4.502 4.740 -0.001 0.000 0.250 251 N C 0.043 175.607 175.510 0.089 0.000 1.112 251 N CA 1.184 54.033 53.050 -0.335 0.000 0.733 251 N CB -1.589 36.674 38.487 -0.373 0.000 1.097 251 N HN 0.654 nan 8.380 nan 0.000 0.558 252 S N -2.468 113.282 115.700 0.083 0.000 3.867 252 S HA -0.203 4.267 4.470 -0.001 0.000 0.334 252 S C 0.305 175.095 174.600 0.318 0.000 1.069 252 S CA 0.810 59.123 58.200 0.189 0.000 0.977 252 S CB -0.724 62.563 63.200 0.145 0.000 0.889 252 S HN 0.377 nan 8.310 nan 0.000 0.484 253 M N 0.380 120.100 119.600 0.199 0.000 2.444 253 M HA 0.449 4.928 4.480 -0.001 0.000 0.319 253 M C 1.766 178.122 176.300 0.092 0.000 1.183 253 M CA -0.278 55.122 55.300 0.167 0.000 1.032 253 M CB 0.862 33.538 32.600 0.127 0.000 1.569 253 M HN 0.128 nan 8.290 nan 0.000 0.468 254 S N 0.889 116.637 115.700 0.079 0.000 2.338 254 S HA 0.109 4.578 4.470 -0.001 0.000 0.218 254 S C 1.114 175.711 174.600 -0.006 0.000 1.032 254 S CA 1.047 59.262 58.200 0.024 0.000 0.999 254 S CB -0.400 62.827 63.200 0.045 0.000 0.905 254 S HN 1.028 nan 8.310 nan 0.000 0.439 255 G N 0.432 109.228 108.800 -0.008 0.000 2.598 255 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.244 255 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.244 255 G C 0.767 175.615 174.900 -0.087 0.000 1.302 255 G CA -0.050 45.011 45.100 -0.065 0.000 0.903 255 G HN 0.786 nan 8.290 nan 0.000 0.575 256 G N -0.230 108.433 108.800 -0.229 0.000 2.499 256 G HA2 0.209 4.168 3.960 -0.001 0.000 0.221 256 G HA3 0.209 4.168 3.960 -0.001 0.000 0.221 256 G C 2.047 176.960 174.900 0.022 0.000 1.109 256 G CA 2.749 47.757 45.100 -0.152 0.000 0.749 256 G HN 1.959 nan 8.290 nan 0.000 0.568 257 A N 0.355 123.166 122.820 -0.014 0.000 1.972 257 A HA 0.067 4.387 4.320 -0.001 0.000 0.219 257 A C 1.480 179.083 177.584 0.032 0.000 1.169 257 A CA 1.305 53.358 52.037 0.026 0.000 0.635 257 A CB -0.162 18.839 19.000 0.002 0.000 0.810 257 A HN 0.355 nan 8.150 nan 0.000 0.446 258 E N 1.009 121.222 120.200 0.022 0.000 2.104 258 E HA 0.207 4.557 4.350 -0.001 0.000 0.278 258 E C 1.250 177.870 176.600 0.034 0.000 1.127 258 E CA 0.589 57.004 56.400 0.025 0.000 0.897 258 E CB 0.249 29.963 29.700 0.023 0.000 1.043 258 E HN 0.442 nan 8.360 nan 0.000 0.410 259 T N 0.678 115.253 114.554 0.035 0.000 2.803 259 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 259 T C 1.571 176.282 174.700 0.018 0.000 1.052 259 T CA 1.019 63.142 62.100 0.037 0.000 1.136 259 T CB -0.203 68.683 68.868 0.030 0.000 0.864 259 T HN 0.412 nan 8.240 nan 0.000 0.467 260 G N -0.039 108.763 108.800 0.004 0.000 3.181 260 G HA2 0.266 4.225 3.960 -0.001 0.000 0.219 260 G HA3 0.266 4.225 3.960 -0.001 0.000 0.219 260 G C 1.117 176.004 174.900 -0.021 0.000 1.182 260 G CA -0.148 44.943 45.100 -0.016 0.000 0.791 260 G HN 0.447 nan 8.290 nan 0.000 0.537 261 I N 0.446 121.013 120.570 -0.005 0.000 2.252 261 I HA -0.107 4.063 4.170 -0.001 0.000 0.245 261 I C 2.675 178.798 176.117 0.010 0.000 1.102 261 I CA 0.957 62.267 61.300 0.018 0.000 1.385 261 I CB 0.092 38.089 38.000 -0.004 0.000 1.064 261 I HN 0.066 nan 8.210 nan 0.000 0.414 262 V N 0.682 120.530 119.914 -0.110 0.000 2.407 262 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 262 V C 2.628 178.589 176.094 -0.222 0.000 1.055 262 V CA 1.683 63.798 62.300 -0.308 0.000 1.049 262 V CB -1.302 30.281 31.823 -0.401 0.000 0.662 262 V HN 0.528 nan 8.190 nan 0.000 0.455 263 A N -0.527 122.228 122.820 -0.108 0.000 1.930 263 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 263 A C 2.165 179.741 177.584 -0.013 0.000 1.175 263 A CA 1.913 53.920 52.037 -0.051 0.000 0.627 263 A CB -0.479 18.495 19.000 -0.042 0.000 0.815 263 A HN 0.521 nan 8.150 nan 0.000 0.443 264 Q N -0.972 118.794 119.800 -0.057 0.000 2.096 264 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 264 Q C 1.570 177.456 176.000 -0.190 0.000 0.982 264 Q CA 2.198 57.907 55.803 -0.157 0.000 0.850 264 Q CB -0.540 28.036 28.738 -0.270 0.000 0.901 264 Q HN 0.746 nan 8.270 nan 0.000 0.422 265 Y N -0.912 119.422 120.300 0.056 0.000 2.365 265 Y HA 0.180 4.730 4.550 -0.001 0.000 0.293 265 Y C 2.151 178.190 175.900 0.231 0.000 1.119 265 Y CA 0.712 58.896 58.100 0.142 0.000 1.203 265 Y CB -0.454 38.121 38.460 0.192 0.000 1.026 265 Y HN 0.223 nan 8.280 nan 0.000 0.549 266 A N -0.589 122.421 122.820 0.316 0.000 1.972 266 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 266 A C 1.993 179.698 177.584 0.201 0.000 1.169 266 A CA 1.547 53.768 52.037 0.308 0.000 0.635 266 A CB -1.194 17.903 19.000 0.161 0.000 0.810 266 A HN 0.617 nan 8.150 nan 0.000 0.446 267 Y N 0.377 120.708 120.300 0.051 0.000 2.200 267 Y HA -0.154 4.396 4.550 -0.001 0.000 0.290 267 Y C 2.255 178.161 175.900 0.010 0.000 1.137 267 Y CA 1.903 60.011 58.100 0.013 0.000 1.163 267 Y CB -0.353 38.087 38.460 -0.033 0.000 0.988 267 Y HN 0.053 nan 8.280 nan 0.000 0.518 268 V N 0.713 120.606 119.914 -0.036 0.000 2.261 268 V HA -0.342 3.778 4.120 -0.001 0.000 0.246 268 V C 2.723 178.734 176.094 -0.138 0.000 1.047 268 V CA 1.993 64.218 62.300 -0.125 0.000 1.015 268 V CB -1.570 30.241 31.823 -0.021 0.000 0.642 268 V HN 0.588 nan 8.190 nan 0.000 0.446 269 A N 0.227 123.032 122.820 -0.025 0.000 1.978 269 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 269 A C 2.365 179.967 177.584 0.030 0.000 1.170 269 A CA 2.023 54.057 52.037 -0.006 0.000 0.636 269 A CB -1.108 17.945 19.000 0.087 0.000 0.810 269 A HN 0.556 nan 8.150 nan 0.000 0.448 270 G N -0.744 108.041 108.800 -0.025 0.000 2.394 270 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.214 270 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.214 270 G C 1.389 176.231 174.900 -0.097 0.000 1.176 270 G CA 0.812 45.891 45.100 -0.036 0.000 0.786 270 G HN 0.452 nan 8.290 nan 0.000 0.533 271 E N 0.151 120.199 120.200 -0.254 0.000 2.110 271 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 271 E C 2.574 179.115 176.600 -0.097 0.000 0.988 271 E CA 0.436 56.695 56.400 -0.235 0.000 0.804 271 E CB -0.258 29.205 29.700 -0.394 0.000 0.745 271 E HN 0.272 nan 8.360 nan 0.000 0.458 272 L N 1.063 122.249 121.223 -0.062 0.000 1.994 272 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 272 L C 2.374 179.377 176.870 0.220 0.000 1.071 272 L CA 1.670 56.532 54.840 0.037 0.000 0.745 272 L CB -0.744 41.261 42.059 -0.089 0.000 0.892 272 L HN 0.048 nan 8.230 nan 0.000 0.431 273 E N -0.443 119.913 120.200 0.260 0.000 2.268 273 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 273 E C 2.182 178.809 176.600 0.044 0.000 0.995 273 E CA 1.075 57.582 56.400 0.178 0.000 0.836 273 E CB -0.057 29.728 29.700 0.141 0.000 0.763 273 E HN 0.316 nan 8.360 nan 0.000 0.491 274 K N 0.025 120.437 120.400 0.020 0.000 2.002 274 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 274 K C 2.141 178.730 176.600 -0.018 0.000 1.048 274 K CA 1.530 57.809 56.287 -0.014 0.000 0.930 274 K CB -0.024 32.454 32.500 -0.036 0.000 0.714 274 K HN 0.012 nan 8.250 nan 0.000 0.438 275 R N -0.036 120.459 120.500 -0.009 0.000 2.120 275 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 275 R C 2.295 178.570 176.300 -0.042 0.000 1.123 275 R CA 1.065 57.152 56.100 -0.022 0.000 0.975 275 R CB -0.300 29.993 30.300 -0.011 0.000 0.866 275 R HN 0.251 nan 8.270 nan 0.000 0.446 276 A N 1.480 124.292 122.820 -0.014 0.000 1.908 276 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 276 A C 1.865 179.388 177.584 -0.101 0.000 1.181 276 A CA 1.498 53.493 52.037 -0.071 0.000 0.627 276 A CB -0.247 18.683 19.000 -0.115 0.000 0.818 276 A HN 0.208 nan 8.150 nan 0.000 0.445 277 K N -0.432 119.922 120.400 -0.076 0.000 2.057 277 K HA 0.038 4.357 4.320 -0.001 0.000 0.206 277 K C 1.877 178.437 176.600 -0.067 0.000 1.050 277 K CA 0.979 57.224 56.287 -0.070 0.000 0.935 277 K CB -0.276 32.193 32.500 -0.051 0.000 0.715 277 K HN 0.398 nan 8.250 nan 0.000 0.439 278 A N 0.343 123.126 122.820 -0.062 0.000 2.263 278 A HA 0.105 4.425 4.320 -0.001 0.000 0.205 278 A C 1.405 178.938 177.584 -0.085 0.000 1.226 278 A CA 1.143 53.144 52.037 -0.060 0.000 0.810 278 A CB -0.842 18.130 19.000 -0.048 0.000 0.784 278 A HN 0.506 nan 8.150 nan 0.000 0.486 279 G N -0.865 107.866 108.800 -0.115 0.000 2.317 279 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.227 279 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.227 279 G C 0.479 175.172 174.900 -0.346 0.000 1.042 279 G CA 0.376 45.379 45.100 -0.162 0.000 0.623 279 G HN 0.463 nan 8.290 nan 0.000 0.509 280 K N 1.574 121.761 120.400 -0.356 0.000 2.737 280 K HA 0.400 4.720 4.320 -0.001 0.000 0.251 280 K C 0.689 177.094 176.600 -0.325 0.000 1.280 280 K CA -0.162 55.776 56.287 -0.582 0.000 1.219 280 K CB 0.272 32.636 32.500 -0.227 0.000 1.587 280 K HN 0.487 nan 8.250 nan 0.000 0.279 281 R N 2.145 122.473 120.500 -0.286 0.000 2.298 281 R HA 0.192 4.532 4.340 -0.001 0.000 0.310 281 R C -0.324 176.118 176.300 0.236 0.000 1.068 281 R CA -0.404 55.711 56.100 0.024 0.000 0.957 281 R CB 0.394 30.660 30.300 -0.056 0.000 1.003 281 R HN 0.316 nan 8.270 nan 0.000 0.454 282 L N 3.694 125.122 121.223 0.341 0.000 2.482 282 L HA -0.006 4.334 4.340 -0.001 0.000 0.273 282 L C 1.771 178.817 176.870 0.295 0.000 1.228 282 L CA 0.189 55.182 54.840 0.256 0.000 0.827 282 L CB 0.391 42.476 42.059 0.042 0.000 1.099 282 L HN 0.873 nan 8.230 nan 0.000 0.494 283 A N 2.432 125.374 122.820 0.203 0.000 1.940 283 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 283 A C 0.490 178.279 177.584 0.343 0.000 1.176 283 A CA 1.822 54.024 52.037 0.274 0.000 0.631 283 A CB -0.378 18.850 19.000 0.380 0.000 0.814 283 A HN 0.728 nan 8.150 nan 0.000 0.446 284 F N -5.918 114.051 119.950 0.031 0.000 3.194 284 F HA 0.633 5.160 4.527 -0.001 0.000 0.327 284 F C -1.382 174.302 175.800 -0.194 0.000 1.141 284 F CA -1.521 56.480 58.000 0.002 0.000 0.862 284 F CB 0.890 39.774 39.000 -0.193 0.000 1.447 284 F HN -0.154 nan 8.300 nan 0.000 0.479 285 V N 1.080 120.953 119.914 -0.069 0.000 2.638 285 V HA 0.448 4.568 4.120 -0.001 0.000 0.306 285 V C -1.558 174.585 176.094 0.081 0.000 1.052 285 V CA -0.401 61.700 62.300 -0.332 0.000 0.885 285 V CB 1.592 32.958 31.823 -0.762 0.000 0.999 285 V HN 0.963 nan 8.190 nan 0.000 0.424 286 H N 5.609 124.684 119.070 0.008 0.000 2.511 286 H HA 0.693 5.248 4.556 -0.001 0.000 0.328 286 H C -1.219 174.102 175.328 -0.011 0.000 1.044 286 H CA -0.717 55.382 56.048 0.086 0.000 1.212 286 H CB 1.273 31.154 29.762 0.199 0.000 1.428 286 H HN 0.499 nan 8.280 nan 0.000 0.483 287 L N 5.210 126.582 121.223 0.249 0.000 2.341 287 L HA 0.379 4.719 4.340 -0.001 0.000 0.278 287 L C -0.288 176.610 176.870 0.046 0.000 1.005 287 L CA -1.215 53.657 54.840 0.054 0.000 0.818 287 L CB 2.238 44.308 42.059 0.019 0.000 1.259 287 L HN 0.268 nan 8.230 nan 0.000 0.418 288 V N 2.938 122.829 119.914 -0.039 0.000 2.432 288 V HA 0.160 4.279 4.120 -0.001 0.000 0.271 288 V C 0.429 176.538 176.094 0.025 0.000 1.046 288 V CA -0.673 61.610 62.300 -0.028 0.000 0.945 288 V CB 0.978 32.767 31.823 -0.057 0.000 0.992 288 V HN 0.628 nan 8.190 nan 0.000 0.471 289 E N 7.781 128.002 120.200 0.035 0.000 2.404 289 E HA 0.115 4.465 4.350 -0.001 0.000 0.261 289 E C -1.524 175.094 176.600 0.031 0.000 1.074 289 E CA -1.656 54.769 56.400 0.042 0.000 0.917 289 E CB 0.809 30.488 29.700 -0.035 0.000 0.965 289 E HN 0.415 nan 8.360 nan 0.000 0.433 290 P HA -0.020 nan 4.420 nan 0.000 0.237 290 P C 0.784 178.097 177.300 0.023 0.000 1.178 290 P CA 0.643 63.798 63.100 0.091 0.000 0.766 290 P CB 0.274 32.017 31.700 0.071 0.000 0.876 291 R N -0.210 120.253 120.500 -0.061 0.000 2.159 291 R HA 0.007 4.347 4.340 -0.001 0.000 0.237 291 R C 0.372 176.617 176.300 -0.092 0.000 1.131 291 R CA 0.800 56.825 56.100 -0.126 0.000 0.982 291 R CB -0.144 29.990 30.300 -0.278 0.000 0.868 291 R HN 0.094 nan 8.270 nan 0.000 0.453 292 V N 1.030 120.900 119.914 -0.073 0.000 2.385 292 V HA 0.051 4.171 4.120 -0.001 0.000 0.277 292 V C 0.732 176.814 176.094 -0.021 0.000 1.012 292 V CA -0.384 61.881 62.300 -0.058 0.000 0.832 292 V CB 1.380 33.142 31.823 -0.102 0.000 1.028 292 V HN 0.270 nan 8.190 nan 0.000 0.436 293 T N -0.886 113.680 114.554 0.019 0.000 3.088 293 T HA 0.083 4.433 4.350 -0.001 0.000 0.259 293 T C 0.705 175.444 174.700 0.065 0.000 1.122 293 T CA 0.434 62.567 62.100 0.055 0.000 1.095 293 T CB 0.093 69.004 68.868 0.072 0.000 0.930 293 T HN 0.477 nan 8.240 nan 0.000 0.508 294 N N 1.199 119.901 118.700 0.004 0.000 2.549 294 N HA 0.220 4.959 4.740 -0.001 0.000 0.290 294 N C -2.687 172.694 175.510 -0.216 0.000 1.122 294 N CA -1.651 51.364 53.050 -0.058 0.000 0.885 294 N CB 2.485 41.029 38.487 0.094 0.000 1.455 294 N HN -0.117 nan 8.380 nan 0.000 0.521 295 P HA -0.010 nan 4.420 nan 0.000 0.231 295 P C 0.270 177.053 177.300 -0.863 0.000 1.158 295 P CA 0.742 63.455 63.100 -0.645 0.000 0.763 295 P CB -0.092 31.134 31.700 -0.790 0.000 0.805 296 F N -0.539 119.321 119.950 -0.151 0.000 2.684 296 F HA 0.317 4.844 4.527 -0.001 0.000 0.298 296 F C 1.044 176.857 175.800 0.020 0.000 1.120 296 F CA -0.248 57.738 58.000 -0.023 0.000 1.332 296 F CB 0.013 39.029 39.000 0.026 0.000 0.986 296 F HN -0.235 nan 8.300 nan 0.000 0.524 297 L N -0.085 121.167 121.223 0.050 0.000 2.346 297 L HA 0.436 4.775 4.340 -0.001 0.000 0.274 297 L C 0.410 177.316 176.870 0.060 0.000 1.007 297 L CA -0.784 54.100 54.840 0.074 0.000 0.818 297 L CB 1.860 43.956 42.059 0.060 0.000 1.284 297 L HN -0.098 nan 8.230 nan 0.000 0.424 298 T N 1.053 115.658 114.554 0.087 0.000 2.937 298 T HA -0.002 4.347 4.350 -0.001 0.000 0.316 298 T C 0.069 174.830 174.700 0.102 0.000 1.079 298 T CA -0.283 61.884 62.100 0.111 0.000 1.131 298 T CB 0.249 69.174 68.868 0.095 0.000 1.000 298 T HN 0.415 nan 8.240 nan 0.000 0.549 299 E N 1.089 121.375 120.200 0.145 0.000 2.694 299 E HA 0.283 4.633 4.350 -0.001 0.000 0.250 299 E C 1.302 177.968 176.600 0.111 0.000 0.963 299 E CA 1.568 58.051 56.400 0.139 0.000 0.949 299 E CB -0.322 29.513 29.700 0.224 0.000 0.911 299 E HN 0.925 nan 8.360 nan 0.000 0.500 300 G N 3.165 112.006 108.800 0.068 0.000 2.201 300 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.212 300 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.212 300 G C -0.064 174.860 174.900 0.039 0.000 0.994 300 G CA -0.226 44.905 45.100 0.053 0.000 0.644 300 G HN 0.489 nan 8.290 nan 0.000 0.508 301 E N -0.032 120.194 120.200 0.044 0.000 2.166 301 E HA 0.498 4.848 4.350 -0.001 0.000 0.275 301 E C 0.883 177.508 176.600 0.041 0.000 0.941 301 E CA -0.228 56.199 56.400 0.046 0.000 0.784 301 E CB 1.336 31.070 29.700 0.056 0.000 1.115 301 E HN 1.334 nan 8.360 nan 0.000 0.399 302 G N 3.064 111.895 108.800 0.051 0.000 2.171 302 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.238 302 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.238 302 G C -0.112 174.824 174.900 0.061 0.000 1.039 302 G CA -0.021 45.117 45.100 0.062 0.000 0.759 302 G HN 0.526 nan 8.290 nan 0.000 0.501 303 E N -0.406 119.823 120.200 0.049 0.000 2.194 303 E HA 0.520 4.869 4.350 -0.001 0.000 0.284 303 E C -0.450 176.198 176.600 0.079 0.000 1.035 303 E CA -0.923 55.496 56.400 0.032 0.000 0.836 303 E CB 0.476 30.167 29.700 -0.015 0.000 1.070 303 E HN 0.302 nan 8.360 nan 0.000 0.401 304 Y N 3.072 123.332 120.300 -0.066 0.000 2.341 304 Y HA 0.202 4.751 4.550 -0.001 0.000 0.340 304 Y C 0.285 176.105 175.900 -0.133 0.000 0.997 304 Y CA -0.338 57.708 58.100 -0.089 0.000 1.149 304 Y CB 1.271 39.669 38.460 -0.104 0.000 1.171 304 Y HN 0.594 nan 8.280 nan 0.000 0.494 305 E N 2.130 121.988 120.200 -0.569 0.000 2.489 305 E HA 0.204 4.553 4.350 -0.001 0.000 0.204 305 E C 1.675 177.892 176.600 -0.639 0.000 1.006 305 E CA 0.503 56.621 56.400 -0.470 0.000 0.936 305 E CB 0.571 30.117 29.700 -0.257 0.000 1.002 305 E HN 0.907 nan 8.360 nan 0.000 0.488 306 G N -0.190 107.879 108.800 -1.218 0.000 3.026 306 G HA2 0.306 4.265 3.960 -0.001 0.000 0.208 306 G HA3 0.306 4.265 3.960 -0.001 0.000 0.208 306 G C 0.487 175.073 174.900 -0.523 0.000 1.169 306 G CA 0.367 44.983 45.100 -0.807 0.000 0.788 306 G HN 0.219 nan 8.290 nan 0.000 0.533 307 G N -1.326 107.090 108.800 -0.640 0.000 2.704 307 G HA2 0.503 4.463 3.960 -0.001 0.000 0.293 307 G HA3 0.503 4.463 3.960 -0.001 0.000 0.293 307 G C -1.536 173.111 174.900 -0.422 0.000 1.421 307 G CA -0.091 44.788 45.100 -0.368 0.000 0.870 307 G HN 0.423 nan 8.290 nan 0.000 0.492 308 S N -0.560 115.105 115.700 -0.057 0.000 2.549 308 S HA 0.452 4.921 4.470 -0.001 0.000 0.280 308 S C 0.069 174.943 174.600 0.456 0.000 1.109 308 S CA -0.760 57.517 58.200 0.129 0.000 0.905 308 S CB 1.794 65.063 63.200 0.115 0.000 1.081 308 S HN 0.371 nan 8.310 nan 0.000 0.477 309 N N 2.068 120.949 118.700 0.302 0.000 2.461 309 N HA 0.052 4.792 4.740 -0.001 0.000 0.188 309 N C 0.408 175.924 175.510 0.009 0.000 1.134 309 N CA 0.351 53.498 53.050 0.161 0.000 0.878 309 N CB -0.103 38.458 38.487 0.124 0.000 0.972 309 N HN 0.587 nan 8.380 nan 0.000 0.456 310 D N 0.146 120.636 120.400 0.150 0.000 2.221 310 D HA -0.173 4.467 4.640 -0.001 0.000 0.204 310 D C 1.633 178.050 176.300 0.194 0.000 0.982 310 D CA 0.608 54.696 54.000 0.147 0.000 0.857 310 D CB -0.374 40.474 40.800 0.080 0.000 0.934 310 D HN 0.509 nan 8.370 nan 0.000 0.475 311 F N -0.126 119.958 119.950 0.224 0.000 2.250 311 F HA -0.130 4.397 4.527 -0.001 0.000 0.301 311 F C 1.962 177.888 175.800 0.210 0.000 1.077 311 F CA 0.431 58.548 58.000 0.195 0.000 1.348 311 F CB -1.007 38.095 39.000 0.169 0.000 1.040 311 F HN -0.172 nan 8.300 nan 0.000 0.509 312 V N 0.246 119.860 119.914 -0.500 0.000 2.407 312 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 312 V C 2.191 178.300 176.094 0.026 0.000 1.055 312 V CA 1.877 64.009 62.300 -0.279 0.000 1.049 312 V CB -1.128 30.435 31.823 -0.432 0.000 0.662 312 V HN 0.392 nan 8.190 nan 0.000 0.455 313 Y N 0.193 120.495 120.300 0.002 0.000 2.333 313 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 313 Y C 2.794 178.737 175.900 0.073 0.000 1.144 313 Y CA 1.526 59.662 58.100 0.060 0.000 1.228 313 Y CB -0.558 37.922 38.460 0.034 0.000 0.985 313 Y HN 0.158 nan 8.280 nan 0.000 0.542 314 S N -0.368 115.478 115.700 0.243 0.000 2.423 314 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 314 S C 1.753 176.443 174.600 0.150 0.000 1.014 314 S CA 1.252 59.560 58.200 0.179 0.000 0.965 314 S CB -0.234 63.081 63.200 0.191 0.000 0.785 314 S HN 0.378 nan 8.310 nan 0.000 0.495 315 I N -1.290 119.384 120.570 0.174 0.000 2.900 315 I HA 0.126 4.296 4.170 -0.001 0.000 0.251 315 I C 0.857 177.077 176.117 0.171 0.000 1.102 315 I CA -0.003 61.394 61.300 0.162 0.000 1.457 315 I CB -0.094 38.023 38.000 0.195 0.000 1.285 315 I HN 0.308 nan 8.210 nan 0.000 0.459 316 W N 3.861 125.136 121.300 -0.041 0.000 2.287 316 W HA 0.167 4.827 4.660 -0.001 0.000 0.313 316 W C 0.084 176.551 176.519 -0.087 0.000 1.267 316 W CA -0.304 56.990 57.345 -0.084 0.000 1.201 316 W CB 0.943 30.321 29.460 -0.136 0.000 1.196 316 W HN 0.028 nan 8.180 nan 0.000 0.536 317 K N 4.189 124.211 120.400 -0.630 0.000 2.373 317 K HA 0.199 4.519 4.320 -0.001 0.000 0.202 317 K C 0.826 176.954 176.600 -0.787 0.000 1.025 317 K CA -0.072 55.886 56.287 -0.548 0.000 1.115 317 K CB 0.891 33.190 32.500 -0.336 0.000 0.858 317 K HN 0.555 nan 8.250 nan 0.000 0.525 318 G N 2.072 109.892 108.800 -1.633 0.000 2.531 318 G HA2 0.369 4.328 3.960 -0.001 0.000 0.281 318 G HA3 0.369 4.328 3.960 -0.001 0.000 0.281 318 G C -2.735 172.049 174.900 -0.192 0.000 1.382 318 G CA -1.223 43.310 45.100 -0.946 0.000 1.045 318 G HN -0.122 nan 8.290 nan 0.000 0.533 319 P HA 0.302 nan 4.420 nan 0.000 0.271 319 P C -0.630 176.834 177.300 0.272 0.000 1.218 319 P CA -0.202 62.984 63.100 0.143 0.000 0.780 319 P CB 1.499 33.250 31.700 0.086 0.000 0.901 320 V N 4.375 124.340 119.914 0.086 0.000 2.524 320 V HA 0.475 4.595 4.120 -0.001 0.000 0.297 320 V C -0.979 175.096 176.094 -0.030 0.000 1.035 320 V CA -0.777 61.530 62.300 0.012 0.000 0.867 320 V CB 0.776 32.482 31.823 -0.195 0.000 1.004 320 V HN 0.297 nan 8.190 nan 0.000 0.426 321 I N 7.207 127.737 120.570 -0.067 0.000 2.342 321 I HA 0.545 4.714 4.170 -0.001 0.000 0.291 321 I C 0.379 176.515 176.117 0.032 0.000 1.010 321 I CA -0.350 60.844 61.300 -0.178 0.000 1.308 321 I CB 1.085 38.736 38.000 -0.581 0.000 1.400 321 I HN 0.546 nan 8.210 nan 0.000 0.488 322 R N 5.426 125.955 120.500 0.048 0.000 2.387 322 R HA 0.802 5.141 4.340 -0.001 0.000 0.314 322 R C -0.882 175.597 176.300 0.298 0.000 0.958 322 R CA -0.684 55.537 56.100 0.202 0.000 0.846 322 R CB 2.046 32.466 30.300 0.199 0.000 1.147 322 R HN 0.707 nan 8.270 nan 0.000 0.447 323 A N 1.354 124.378 122.820 0.340 0.000 2.386 323 A HA 0.863 5.183 4.320 -0.001 0.000 0.311 323 A C -0.377 177.257 177.584 0.084 0.000 1.068 323 A CA -0.745 51.458 52.037 0.277 0.000 0.743 323 A CB 1.922 21.075 19.000 0.256 0.000 1.258 323 A HN 0.814 nan 8.150 nan 0.000 0.429 324 G N 1.614 110.367 108.800 -0.078 0.000 2.308 324 G HA2 0.391 4.351 3.960 -0.001 0.000 0.182 324 G HA3 0.391 4.351 3.960 -0.001 0.000 0.182 324 G C -0.223 174.330 174.900 -0.578 0.000 1.488 324 G CA 0.069 44.989 45.100 -0.301 0.000 1.144 324 G HN 2.119 nan 8.290 nan 0.000 0.608 325 N N -0.308 118.251 118.700 -0.234 0.000 2.721 325 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 325 N C 0.628 176.091 175.510 -0.079 0.000 1.072 325 N CA 1.632 54.621 53.050 -0.103 0.000 0.710 325 N CB -1.260 37.145 38.487 -0.136 0.000 0.993 325 N HN 0.537 nan 8.380 nan 0.000 0.547 326 F N -0.605 119.434 119.950 0.149 0.000 2.569 326 F HA 0.389 4.916 4.527 -0.001 0.000 0.295 326 F C 2.289 178.294 175.800 0.340 0.000 1.115 326 F CA 0.786 58.882 58.000 0.161 0.000 1.450 326 F CB -0.668 38.280 39.000 -0.086 0.000 1.107 326 F HN 0.311 nan 8.300 nan 0.000 0.563 327 A N 0.320 123.466 122.820 0.543 0.000 1.883 327 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 327 A C 1.980 179.448 177.584 -0.193 0.000 1.186 327 A CA 1.441 53.582 52.037 0.174 0.000 0.624 327 A CB -1.089 17.868 19.000 -0.071 0.000 0.822 327 A HN 0.360 nan 8.150 nan 0.000 0.444 328 L N -0.858 120.226 121.223 -0.231 0.000 2.627 328 L HA 0.087 4.427 4.340 -0.001 0.000 0.232 328 L C -0.086 176.576 176.870 -0.347 0.000 1.150 328 L CA 0.085 54.649 54.840 -0.459 0.000 0.917 328 L CB -0.319 41.470 42.059 -0.450 0.000 1.104 328 L HN 0.455 nan 8.230 nan 0.000 0.445 329 H N -1.508 117.663 119.070 0.170 0.000 2.439 329 H HA 0.150 4.706 4.556 -0.001 0.000 0.228 329 H C -1.710 173.750 175.328 0.220 0.000 1.423 329 H CA -1.258 54.911 56.048 0.202 0.000 1.386 329 H CB 0.434 30.302 29.762 0.178 0.000 1.641 329 H HN -0.090 nan 8.280 nan 0.000 0.508 330 P HA -0.230 nan 4.420 nan 0.000 0.216 330 P C 1.423 178.812 177.300 0.148 0.000 1.150 330 P CA 1.320 64.536 63.100 0.193 0.000 0.837 330 P CB 0.633 32.416 31.700 0.138 0.000 0.786 331 E N 0.638 120.918 120.200 0.133 0.000 2.118 331 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 331 E C 2.000 178.669 176.600 0.114 0.000 0.992 331 E CA 1.213 57.672 56.400 0.099 0.000 0.804 331 E CB -1.662 28.088 29.700 0.083 0.000 0.741 331 E HN 0.123 nan 8.360 nan 0.000 0.458 332 V N 1.594 121.617 119.914 0.181 0.000 2.323 332 V HA -0.195 3.925 4.120 -0.001 0.000 0.244 332 V C 2.797 178.959 176.094 0.113 0.000 1.041 332 V CA 1.456 63.862 62.300 0.176 0.000 1.025 332 V CB -0.435 31.546 31.823 0.263 0.000 0.656 332 V HN 0.096 nan 8.190 nan 0.000 0.451 333 V N 0.436 120.418 119.914 0.113 0.000 2.332 333 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 333 V C 2.617 178.689 176.094 -0.037 0.000 1.055 333 V CA 2.538 64.806 62.300 -0.054 0.000 1.038 333 V CB -0.856 30.979 31.823 0.020 0.000 0.651 333 V HN 0.563 nan 8.190 nan 0.000 0.450 334 R N -0.085 120.431 120.500 0.025 0.000 2.139 334 R HA -0.202 4.137 4.340 -0.001 0.000 0.243 334 R C 2.153 178.452 176.300 -0.002 0.000 1.145 334 R CA 1.805 57.918 56.100 0.021 0.000 0.976 334 R CB -0.100 30.221 30.300 0.036 0.000 0.866 334 R HN 0.511 nan 8.270 nan 0.000 0.449 335 E N 0.304 120.501 120.200 -0.004 0.000 2.086 335 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 335 E C 1.913 178.485 176.600 -0.048 0.000 0.975 335 E CA 0.669 57.058 56.400 -0.017 0.000 0.813 335 E CB -0.066 29.632 29.700 -0.003 0.000 0.768 335 E HN 0.395 nan 8.360 nan 0.000 0.457 336 E N 0.932 121.089 120.200 -0.071 0.000 2.153 336 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 336 E C 2.182 178.711 176.600 -0.119 0.000 0.988 336 E CA 1.284 57.613 56.400 -0.119 0.000 0.811 336 E CB -0.198 29.382 29.700 -0.201 0.000 0.746 336 E HN 0.248 nan 8.360 nan 0.000 0.466 337 V N -1.581 118.272 119.914 -0.103 0.000 3.573 337 V HA 0.068 4.187 4.120 -0.001 0.000 0.270 337 V C 1.847 177.914 176.094 -0.045 0.000 1.221 337 V CA 0.573 62.826 62.300 -0.077 0.000 1.163 337 V CB -0.392 31.387 31.823 -0.073 0.000 0.847 337 V HN -0.015 nan 8.190 nan 0.000 0.468 338 K N 1.153 121.527 120.400 -0.043 0.000 2.209 338 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 338 K C 0.889 177.470 176.600 -0.032 0.000 1.048 338 K CA 1.411 57.680 56.287 -0.030 0.000 0.940 338 K CB -0.190 32.292 32.500 -0.030 0.000 0.729 338 K HN 0.736 nan 8.250 nan 0.000 0.451 339 D N 0.897 121.269 120.400 -0.047 0.000 2.389 339 D HA -0.048 4.592 4.640 -0.001 0.000 0.247 339 D C 1.009 177.305 176.300 -0.007 0.000 1.128 339 D CA -0.070 53.908 54.000 -0.035 0.000 0.884 339 D CB 0.856 41.617 40.800 -0.065 0.000 1.194 339 D HN 0.005 nan 8.370 nan 0.000 0.441 340 K N 3.467 123.870 120.400 0.005 0.000 2.486 340 K HA -0.087 4.232 4.320 -0.001 0.000 0.194 340 K C 0.541 177.146 176.600 0.008 0.000 1.033 340 K CA 0.430 56.719 56.287 0.003 0.000 1.004 340 K CB 0.042 32.541 32.500 -0.002 0.000 0.798 340 K HN 0.535 nan 8.250 nan 0.000 0.495 341 R N 0.412 120.938 120.500 0.042 0.000 2.700 341 R HA 0.252 4.591 4.340 -0.001 0.000 0.399 341 R C -0.933 175.405 176.300 0.064 0.000 1.115 341 R CA -0.480 55.642 56.100 0.037 0.000 1.058 341 R CB 0.386 30.705 30.300 0.032 0.000 1.389 341 R HN -0.193 nan 8.270 nan 0.000 0.582 342 T N 1.540 116.123 114.554 0.049 0.000 2.779 342 T HA 0.489 4.838 4.350 -0.001 0.000 0.280 342 T C -0.790 173.869 174.700 -0.067 0.000 0.987 342 T CA -0.481 61.641 62.100 0.037 0.000 0.966 342 T CB 1.575 70.481 68.868 0.063 0.000 0.933 342 T HN 0.034 nan 8.240 nan 0.000 0.442 343 L N 3.522 124.677 121.223 -0.112 0.000 2.330 343 L HA 0.613 4.953 4.340 -0.001 0.000 0.271 343 L C -0.460 176.279 176.870 -0.218 0.000 1.013 343 L CA -0.843 53.889 54.840 -0.179 0.000 0.816 343 L CB 1.345 43.261 42.059 -0.239 0.000 1.287 343 L HN 0.476 nan 8.230 nan 0.000 0.435 344 I N 1.442 121.859 120.570 -0.256 0.000 2.362 344 I HA 0.441 4.610 4.170 -0.001 0.000 0.289 344 I C 0.516 176.443 176.117 -0.317 0.000 0.994 344 I CA -0.411 60.660 61.300 -0.383 0.000 1.158 344 I CB 1.233 38.866 38.000 -0.612 0.000 1.315 344 I HN 0.621 nan 8.210 nan 0.000 0.451 345 G N 6.175 114.867 108.800 -0.180 0.000 2.322 345 G HA2 0.469 4.429 3.960 -0.001 0.000 0.309 345 G HA3 0.469 4.429 3.960 -0.001 0.000 0.309 345 G C -1.358 173.534 174.900 -0.013 0.000 1.121 345 G CA -0.194 44.892 45.100 -0.024 0.000 0.886 345 G HN 0.409 nan 8.290 nan 0.000 0.447 346 Y N 2.396 122.863 120.300 0.278 0.000 2.417 346 Y HA 0.426 4.975 4.550 -0.001 0.000 0.336 346 Y C 1.271 177.342 175.900 0.286 0.000 0.961 346 Y CA -0.037 58.232 58.100 0.281 0.000 1.215 346 Y CB 1.994 40.580 38.460 0.211 0.000 1.120 346 Y HN 0.612 nan 8.280 nan 0.000 0.499 347 G N 2.544 111.514 108.800 0.283 0.000 2.583 347 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.215 347 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.215 347 G C 1.407 176.318 174.900 0.018 0.000 1.481 347 G CA -0.063 45.109 45.100 0.121 0.000 0.948 347 G HN 0.610 nan 8.290 nan 0.000 0.511 348 R N -0.629 119.775 120.500 -0.160 0.000 2.174 348 R HA -0.109 4.231 4.340 -0.001 0.000 0.253 348 R C 2.246 178.300 176.300 -0.410 0.000 1.165 348 R CA 1.472 57.294 56.100 -0.464 0.000 0.984 348 R CB -0.414 29.475 30.300 -0.686 0.000 0.873 348 R HN 0.384 nan 8.270 nan 0.000 0.456 349 F N -1.926 118.049 119.950 0.042 0.000 2.780 349 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 349 F C 1.366 177.122 175.800 -0.074 0.000 1.146 349 F CA 0.265 58.273 58.000 0.015 0.000 1.428 349 F CB 0.169 39.153 39.000 -0.027 0.000 1.115 349 F HN -0.074 nan 8.300 nan 0.000 0.583 350 F N -0.390 119.580 119.950 0.033 0.000 2.776 350 F HA 0.162 4.689 4.527 -0.001 0.000 0.300 350 F C 1.856 177.586 175.800 -0.117 0.000 1.116 350 F CA 0.141 58.130 58.000 -0.019 0.000 1.375 350 F CB -0.329 38.684 39.000 0.021 0.000 1.109 350 F HN -0.090 nan 8.300 nan 0.000 0.585 351 I N -0.876 119.693 120.570 -0.002 0.000 2.235 351 I HA -0.220 3.950 4.170 -0.001 0.000 0.241 351 I C 2.278 178.140 176.117 -0.425 0.000 1.085 351 I CA 1.553 62.778 61.300 -0.125 0.000 1.378 351 I CB -0.431 37.394 38.000 -0.292 0.000 1.076 351 I HN 0.047 nan 8.210 nan 0.000 0.415 352 S N -0.457 114.865 115.700 -0.630 0.000 2.558 352 S HA 0.120 4.590 4.470 -0.001 0.000 0.217 352 S C 0.585 174.979 174.600 -0.343 0.000 0.975 352 S CA -0.060 57.432 58.200 -1.179 0.000 0.912 352 S CB -0.213 62.642 63.200 -0.575 0.000 0.776 352 S HN 0.329 nan 8.310 nan 0.000 0.526 353 N N 2.396 121.029 118.700 -0.112 0.000 2.716 353 N HA 0.249 4.989 4.740 -0.001 0.000 0.253 353 N C -2.529 172.997 175.510 0.027 0.000 1.170 353 N CA -1.194 51.862 53.050 0.010 0.000 0.807 353 N CB 2.004 40.480 38.487 -0.018 0.000 1.183 353 N HN 0.178 nan 8.380 nan 0.000 0.524 354 P HA -0.112 nan 4.420 nan 0.000 0.221 354 P C 0.099 177.478 177.300 0.131 0.000 1.145 354 P CA 1.391 64.562 63.100 0.119 0.000 0.795 354 P CB 0.278 32.031 31.700 0.090 0.000 0.775 355 D N -1.081 119.359 120.400 0.067 0.000 2.892 355 D HA 0.040 4.680 4.640 -0.001 0.000 0.291 355 D C 1.331 177.588 176.300 -0.071 0.000 1.341 355 D CA -0.706 53.316 54.000 0.037 0.000 0.844 355 D CB -0.463 40.369 40.800 0.053 0.000 1.093 355 D HN -0.061 nan 8.370 nan 0.000 0.480 356 L N 0.712 121.801 121.223 -0.223 0.000 1.990 356 L HA -0.221 4.118 4.340 -0.001 0.000 0.213 356 L C 2.049 178.717 176.870 -0.337 0.000 1.072 356 L CA 1.728 56.303 54.840 -0.443 0.000 0.755 356 L CB -0.576 40.856 42.059 -1.045 0.000 0.889 356 L HN 0.052 nan 8.230 nan 0.000 0.432 357 V N 0.008 119.773 119.914 -0.248 0.000 2.250 357 V HA -0.401 3.718 4.120 -0.001 0.000 0.253 357 V C 2.334 178.402 176.094 -0.044 0.000 1.065 357 V CA 2.234 64.452 62.300 -0.136 0.000 1.039 357 V CB -1.070 30.656 31.823 -0.161 0.000 0.647 357 V HN 0.499 nan 8.190 nan 0.000 0.446 358 D N -0.310 120.052 120.400 -0.064 0.000 2.144 358 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 358 D C 2.412 178.628 176.300 -0.140 0.000 0.984 358 D CA 1.161 55.112 54.000 -0.081 0.000 0.834 358 D CB -0.266 40.502 40.800 -0.053 0.000 0.955 358 D HN 0.470 nan 8.370 nan 0.000 0.465 359 R N -0.144 120.257 120.500 -0.165 0.000 2.148 359 R HA -0.029 4.311 4.340 -0.001 0.000 0.223 359 R C 1.931 178.117 176.300 -0.190 0.000 1.088 359 R CA 0.274 56.238 56.100 -0.226 0.000 0.985 359 R CB -0.030 30.134 30.300 -0.227 0.000 0.880 359 R HN 0.109 nan 8.270 nan 0.000 0.451 360 L N 0.928 122.066 121.223 -0.140 0.000 2.095 360 L HA -0.056 4.284 4.340 -0.001 0.000 0.204 360 L C 2.353 179.223 176.870 -0.000 0.000 1.080 360 L CA 1.635 56.439 54.840 -0.059 0.000 0.759 360 L CB -0.557 41.471 42.059 -0.051 0.000 0.914 360 L HN 0.141 nan 8.230 nan 0.000 0.439 361 E N -0.258 119.896 120.200 -0.076 0.000 2.077 361 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 361 E C 1.665 178.054 176.600 -0.352 0.000 0.989 361 E CA 1.290 57.368 56.400 -0.536 0.000 0.800 361 E CB 0.112 29.323 29.700 -0.814 0.000 0.746 361 E HN 0.385 nan 8.360 nan 0.000 0.452 362 K N -0.876 119.369 120.400 -0.257 0.000 2.393 362 K HA 0.126 4.446 4.320 -0.001 0.000 0.193 362 K C 0.682 177.160 176.600 -0.203 0.000 1.026 362 K CA 0.436 56.590 56.287 -0.222 0.000 1.064 362 K CB 0.704 33.075 32.500 -0.215 0.000 0.833 362 K HN 0.278 nan 8.250 nan 0.000 0.521 363 G N 2.234 110.922 108.800 -0.186 0.000 2.272 363 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.280 363 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.280 363 G C -0.173 174.590 174.900 -0.228 0.000 1.067 363 G CA -0.046 44.950 45.100 -0.173 0.000 0.902 363 G HN 0.130 nan 8.290 nan 0.000 0.500 364 L N 0.584 121.627 121.223 -0.299 0.000 2.399 364 L HA 0.527 4.866 4.340 -0.001 0.000 0.265 364 L C -1.123 175.522 176.870 -0.374 0.000 1.089 364 L CA -2.467 52.096 54.840 -0.463 0.000 0.802 364 L CB 0.914 42.489 42.059 -0.807 0.000 1.180 364 L HN -0.002 nan 8.230 nan 0.000 0.454 365 P HA 0.035 nan 4.420 nan 0.000 0.269 365 P C -1.095 176.021 177.300 -0.306 0.000 1.217 365 P CA -0.269 62.608 63.100 -0.371 0.000 0.783 365 P CB 0.699 31.967 31.700 -0.721 0.000 0.898 366 L N 2.629 123.799 121.223 -0.090 0.000 2.296 366 L HA 0.336 4.676 4.340 -0.001 0.000 0.286 366 L C 0.553 177.624 176.870 0.334 0.000 1.023 366 L CA -0.546 54.307 54.840 0.022 0.000 0.812 366 L CB 0.218 42.123 42.059 -0.256 0.000 1.223 366 L HN 0.233 nan 8.230 nan 0.000 0.421 367 N N 2.629 121.633 118.700 0.506 0.000 2.492 367 N HA 0.102 4.842 4.740 -0.001 0.000 0.260 367 N C -0.058 175.711 175.510 0.431 0.000 1.215 367 N CA 0.003 53.429 53.050 0.628 0.000 0.923 367 N CB 0.711 39.596 38.487 0.663 0.000 1.092 367 N HN 0.409 nan 8.380 nan 0.000 0.448 368 K N 1.304 121.874 120.400 0.283 0.000 2.219 368 K HA 0.096 4.416 4.320 -0.001 0.000 0.258 368 K C -0.366 176.318 176.600 0.140 0.000 1.008 368 K CA -0.238 56.117 56.287 0.112 0.000 0.928 368 K CB 0.335 32.811 32.500 -0.039 0.000 0.983 368 K HN 0.509 nan 8.250 nan 0.000 0.484 369 Y N -1.055 119.263 120.300 0.030 0.000 2.342 369 Y HA 0.306 4.855 4.550 -0.001 0.000 0.334 369 Y C -0.496 175.461 175.900 0.094 0.000 1.067 369 Y CA -2.086 56.056 58.100 0.070 0.000 1.128 369 Y CB 0.748 39.165 38.460 -0.073 0.000 1.200 369 Y HN 0.466 nan 8.280 nan 0.000 0.464 370 D N 3.769 124.432 120.400 0.438 0.000 2.339 370 D HA 0.142 4.781 4.640 -0.001 0.000 0.241 370 D C 1.089 177.351 176.300 -0.064 0.000 1.183 370 D CA -0.692 53.394 54.000 0.143 0.000 0.859 370 D CB 0.929 41.769 40.800 0.067 0.000 1.067 370 D HN 0.637 nan 8.370 nan 0.000 0.484 371 R N 3.235 123.564 120.500 -0.285 0.000 2.152 371 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 371 R C 0.349 176.273 176.300 -0.626 0.000 1.117 371 R CA 0.974 56.551 56.100 -0.871 0.000 0.981 371 R CB -0.681 29.366 30.300 -0.422 0.000 0.870 371 R HN 0.422 nan 8.270 nan 0.000 0.451 372 D N 1.200 121.453 120.400 -0.245 0.000 2.269 372 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 372 D C 1.040 177.328 176.300 -0.020 0.000 0.963 372 D CA 1.858 55.798 54.000 -0.099 0.000 0.864 372 D CB -0.042 40.737 40.800 -0.035 0.000 0.936 372 D HN 0.507 nan 8.370 nan 0.000 0.505 373 T N -1.865 112.697 114.554 0.012 0.000 3.122 373 T HA 0.076 4.425 4.350 -0.001 0.000 0.250 373 T C 1.530 176.351 174.700 0.203 0.000 1.067 373 T CA -0.393 61.758 62.100 0.085 0.000 0.966 373 T CB -0.241 68.630 68.868 0.005 0.000 1.002 373 T HN -0.166 nan 8.240 nan 0.000 0.542 374 F N 1.908 121.798 119.950 -0.100 0.000 2.126 374 F HA 0.075 4.602 4.527 -0.001 0.000 0.299 374 F C 0.415 176.055 175.800 -0.267 0.000 1.096 374 F CA 0.106 57.939 58.000 -0.278 0.000 1.255 374 F CB -0.535 38.142 39.000 -0.539 0.000 0.997 374 F HN 0.269 nan 8.300 nan 0.000 0.479 375 Y N 0.346 120.795 120.300 0.249 0.000 2.748 375 Y HA 0.489 5.038 4.550 -0.001 0.000 0.359 375 Y C -0.078 175.865 175.900 0.073 0.000 1.030 375 Y CA -1.256 56.921 58.100 0.128 0.000 1.169 375 Y CB 0.065 38.601 38.460 0.126 0.000 1.127 375 Y HN -0.101 nan 8.280 nan 0.000 0.644 376 Q N 1.660 121.559 119.800 0.165 0.000 2.345 376 Q HA 0.335 4.674 4.340 -0.001 0.000 0.275 376 Q C -0.884 175.148 176.000 0.053 0.000 1.063 376 Q CA -1.047 54.814 55.803 0.098 0.000 0.819 376 Q CB 2.921 31.703 28.738 0.074 0.000 1.356 376 Q HN 0.592 nan 8.270 nan 0.000 0.418 377 M N 2.813 122.467 119.600 0.090 0.000 3.436 377 M HA 0.176 4.655 4.480 -0.001 0.000 0.240 377 M C -1.075 175.336 176.300 0.185 0.000 1.469 377 M CA 0.110 55.505 55.300 0.158 0.000 1.622 377 M CB -0.877 31.812 32.600 0.147 0.000 1.098 377 M HN 0.503 nan 8.290 nan 0.000 0.568 378 S N 0.861 116.563 115.700 0.004 0.000 2.596 378 S HA 0.859 5.328 4.470 -0.001 0.000 0.270 378 S C 0.250 174.339 174.600 -0.851 0.000 1.155 378 S CA -0.492 57.543 58.200 -0.274 0.000 0.827 378 S CB 1.088 64.240 63.200 -0.081 0.000 1.130 378 S HN 0.441 nan 8.310 nan 0.000 0.467 379 A N 0.361 122.520 122.820 -1.102 0.000 1.984 379 A HA 0.185 4.505 4.320 -0.001 0.000 0.214 379 A C 1.027 178.413 177.584 -0.330 0.000 1.173 379 A CA 0.443 51.847 52.037 -1.055 0.000 0.673 379 A CB -0.893 17.465 19.000 -1.070 0.000 0.830 379 A HN 0.948 nan 8.150 nan 0.000 0.453 380 H N -0.061 118.829 119.070 -0.301 0.000 2.964 380 H HA 0.277 4.833 4.556 -0.001 0.000 0.328 380 H C 1.289 176.549 175.328 -0.114 0.000 1.030 380 H CA 1.029 56.973 56.048 -0.173 0.000 1.445 380 H CB 0.219 29.901 29.762 -0.133 0.000 1.449 380 H HN 0.574 nan 8.280 nan 0.000 0.581 381 G N 3.918 112.357 108.800 -0.600 0.000 2.148 381 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 381 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 381 G C -0.060 174.921 174.900 0.135 0.000 0.981 381 G CA 0.711 45.585 45.100 -0.377 0.000 0.670 381 G HN 0.680 nan 8.290 nan 0.000 0.528 382 Y N -0.144 120.107 120.300 -0.081 0.000 3.011 382 Y HA 0.439 4.989 4.550 -0.001 0.000 0.231 382 Y C 2.136 178.132 175.900 0.160 0.000 0.983 382 Y CA 1.108 59.204 58.100 -0.006 0.000 1.429 382 Y CB 0.065 38.402 38.460 -0.205 0.000 1.491 382 Y HN 0.437 nan 8.280 nan 0.000 0.444 383 I N -1.425 119.166 120.570 0.036 0.000 4.154 383 I HA 0.318 4.488 4.170 -0.001 0.000 0.334 383 I C 0.253 176.397 176.117 0.044 0.000 1.371 383 I CA 0.361 61.670 61.300 0.015 0.000 1.110 383 I CB 0.270 38.254 38.000 -0.027 0.000 1.085 383 I HN 0.123 nan 8.210 nan 0.000 0.398 384 D N -0.103 120.304 120.400 0.011 0.000 2.363 384 D HA -0.005 4.635 4.640 -0.001 0.000 0.214 384 D C 0.048 176.357 176.300 0.017 0.000 1.093 384 D CA -0.254 53.745 54.000 -0.002 0.000 0.837 384 D CB -0.475 40.316 40.800 -0.015 0.000 0.948 384 D HN 0.332 nan 8.370 nan 0.000 0.507 385 Y N 2.406 122.753 120.300 0.077 0.000 2.465 385 Y HA 0.223 4.772 4.550 -0.001 0.000 0.331 385 Y C -1.588 174.350 175.900 0.064 0.000 1.102 385 Y CA -1.496 56.681 58.100 0.128 0.000 1.358 385 Y CB 0.481 39.034 38.460 0.155 0.000 1.213 385 Y HN -0.005 nan 8.280 nan 0.000 0.525 386 P HA 0.120 nan 4.420 nan 0.000 0.279 386 P C -0.428 176.893 177.300 0.034 0.000 1.252 386 P CA -0.517 62.562 63.100 -0.035 0.000 0.811 386 P CB 1.260 32.748 31.700 -0.354 0.000 1.035 387 T N -1.196 113.367 114.554 0.015 0.000 2.816 387 T HA 0.040 4.390 4.350 -0.001 0.000 0.282 387 T C 1.130 175.888 174.700 0.097 0.000 0.993 387 T CA -0.213 61.934 62.100 0.078 0.000 0.994 387 T CB 0.007 68.912 68.868 0.060 0.000 1.025 387 T HN 0.358 nan 8.240 nan 0.000 0.529 388 Y N 1.286 121.615 120.300 0.048 0.000 2.151 388 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 388 Y C 2.451 178.380 175.900 0.048 0.000 1.166 388 Y CA 2.242 60.398 58.100 0.094 0.000 1.163 388 Y CB -0.477 38.010 38.460 0.046 0.000 0.974 388 Y HN 0.728 nan 8.280 nan 0.000 0.511 389 E N 0.372 120.540 120.200 -0.054 0.000 2.038 389 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 389 E C 2.060 178.541 176.600 -0.198 0.000 1.000 389 E CA 1.906 58.218 56.400 -0.146 0.000 0.803 389 E CB -0.407 29.268 29.700 -0.042 0.000 0.750 389 E HN 0.697 nan 8.360 nan 0.000 0.448 390 E N 0.843 120.939 120.200 -0.174 0.000 2.110 390 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 390 E C 2.034 178.386 176.600 -0.413 0.000 0.988 390 E CA 0.974 57.234 56.400 -0.233 0.000 0.804 390 E CB -0.139 29.447 29.700 -0.190 0.000 0.745 390 E HN 0.221 nan 8.360 nan 0.000 0.458 391 A N 1.109 123.620 122.820 -0.515 0.000 1.972 391 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 391 A C 2.142 179.369 177.584 -0.595 0.000 1.169 391 A CA 0.919 52.410 52.037 -0.910 0.000 0.635 391 A CB -0.430 18.224 19.000 -0.577 0.000 0.810 391 A HN 0.134 nan 8.150 nan 0.000 0.446 392 L N -0.805 120.192 121.223 -0.377 0.000 2.044 392 L HA -0.151 4.188 4.340 -0.001 0.000 0.205 392 L C 2.471 179.224 176.870 -0.194 0.000 1.075 392 L CA 1.609 56.295 54.840 -0.257 0.000 0.747 392 L CB -0.502 41.371 42.059 -0.309 0.000 0.903 392 L HN 0.390 nan 8.230 nan 0.000 0.435 393 K N 0.130 120.407 120.400 -0.206 0.000 2.209 393 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 393 K C 1.926 178.440 176.600 -0.144 0.000 1.048 393 K CA 0.973 57.172 56.287 -0.146 0.000 0.940 393 K CB -0.057 32.364 32.500 -0.132 0.000 0.729 393 K HN 0.321 nan 8.250 nan 0.000 0.451 394 L N -0.218 120.865 121.223 -0.234 0.000 2.418 394 L HA 0.053 4.393 4.340 -0.001 0.000 0.218 394 L C 0.968 177.812 176.870 -0.042 0.000 1.125 394 L CA 0.500 55.229 54.840 -0.185 0.000 0.835 394 L CB -0.339 41.486 42.059 -0.391 0.000 0.953 394 L HN 0.438 nan 8.230 nan 0.000 0.454 395 G N -0.942 107.824 108.800 -0.057 0.000 2.248 395 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.252 395 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.252 395 G C -0.266 174.738 174.900 0.174 0.000 1.085 395 G CA -0.479 44.649 45.100 0.047 0.000 0.845 395 G HN 0.300 nan 8.290 nan 0.000 0.494 396 W N 1.625 122.797 121.300 -0.213 0.000 2.423 396 W HA 0.420 5.079 4.660 -0.001 0.000 0.447 396 W C 0.508 176.901 176.519 -0.209 0.000 0.711 396 W CA -0.494 56.637 57.345 -0.356 0.000 2.283 396 W CB -0.958 28.011 29.460 -0.818 0.000 0.914 396 W HN 0.416 nan 8.180 nan 0.000 0.641 397 D N 1.805 122.281 120.400 0.127 0.000 3.729 397 D HA -0.195 4.445 4.640 -0.001 0.000 0.242 397 D C -0.114 176.296 176.300 0.183 0.000 1.091 397 D CA 0.949 55.027 54.000 0.131 0.000 1.096 397 D CB -0.370 40.494 40.800 0.107 0.000 0.901 397 D HN 0.077 nan 8.370 nan 0.000 0.416 398 K N 0.365 120.839 120.400 0.124 0.000 2.546 398 K HA 0.019 4.339 4.320 -0.001 0.000 0.457 398 K C -0.721 175.907 176.600 0.046 0.000 1.479 398 K CA -0.241 56.106 56.287 0.100 0.000 1.185 398 K CB -0.094 32.498 32.500 0.153 0.000 1.556 398 K HN 0.184 nan 8.250 nan 0.000 0.440 399 S N 0.000 115.715 115.700 0.024 0.000 2.498 399 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 399 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 399 S CB 0.000 63.204 63.200 0.006 0.000 0.593 399 S HN 0.000 nan 8.310 nan 0.000 0.517