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 1p7g_1_M DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.591 174.600 -0.015 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 12 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 13 V N 2.199 122.104 119.914 -0.014 0.000 2.443 13 V HA 0.716 4.840 4.120 0.006 0.000 0.293 13 V C -0.178 175.915 176.094 -0.002 0.000 1.021 13 V CA -0.191 62.103 62.300 -0.011 0.000 0.848 13 V CB 1.237 33.049 31.823 -0.019 0.000 0.998 13 V HN 0.339 nan 8.190 nan 0.000 0.424 14 T N 2.900 117.455 114.554 0.002 0.000 2.916 14 T HA 0.819 5.173 4.350 0.006 0.000 0.292 14 T C -0.600 174.106 174.700 0.010 0.000 1.055 14 T CA -0.112 61.990 62.100 0.002 0.000 1.009 14 T CB 1.936 70.801 68.868 -0.005 0.000 1.118 14 T HN 0.911 nan 8.240 nan 0.000 0.497 15 T N 1.395 115.952 114.554 0.005 0.000 3.109 15 T HA 0.538 4.892 4.350 0.006 0.000 0.311 15 T C -1.051 173.631 174.700 -0.030 0.000 1.011 15 T CA -1.135 60.971 62.100 0.010 0.000 1.026 15 T CB 1.111 70.003 68.868 0.041 0.000 1.047 15 T HN 0.453 nan 8.240 nan 0.000 0.448 16 K N 3.310 123.670 120.400 -0.068 0.000 2.451 16 K HA 0.312 4.636 4.320 0.006 0.000 0.280 16 K C 0.366 176.799 176.600 -0.278 0.000 1.020 16 K CA -0.395 55.795 56.287 -0.162 0.000 1.008 16 K CB 0.442 32.825 32.500 -0.196 0.000 0.917 16 K HN 0.518 nan 8.250 nan 0.000 0.478 17 R N 2.067 122.411 120.500 -0.260 0.000 2.573 17 R HA 0.344 4.688 4.340 0.006 0.000 0.272 17 R C -0.118 175.927 176.300 -0.424 0.000 1.009 17 R CA -0.704 55.251 56.100 -0.242 0.000 1.059 17 R CB 0.341 30.588 30.300 -0.088 0.000 1.112 17 R HN 0.432 nan 8.270 nan 0.000 0.517 18 Y N -0.582 119.702 120.300 -0.027 0.000 2.453 18 Y HA 0.416 4.969 4.550 0.006 0.000 0.326 18 Y C 0.960 176.787 175.900 -0.120 0.000 1.186 18 Y CA -0.317 57.745 58.100 -0.063 0.000 1.200 18 Y CB 1.716 40.078 38.460 -0.164 0.000 1.247 18 Y HN 0.562 nan 8.280 nan 0.000 0.482 19 T N -0.584 113.990 114.554 0.033 0.000 2.903 19 T HA 0.469 4.823 4.350 0.006 0.000 0.299 19 T C -1.300 173.398 174.700 -0.003 0.000 1.093 19 T CA -0.981 61.110 62.100 -0.016 0.000 1.002 19 T CB 1.370 70.244 68.868 0.010 0.000 1.127 19 T HN 0.485 nan 8.240 nan 0.000 0.488 20 L N 4.249 125.426 121.223 -0.077 0.000 2.433 20 L HA 0.401 4.745 4.340 0.006 0.000 0.275 20 L C -1.937 174.958 176.870 0.043 0.000 1.128 20 L CA -1.187 53.580 54.840 -0.121 0.000 0.875 20 L CB 0.011 41.913 42.059 -0.262 0.000 1.171 20 L HN 0.545 nan 8.230 nan 0.000 0.463 21 P HA 0.357 nan 4.420 nan 0.000 0.277 21 P C -2.775 174.660 177.300 0.225 0.000 1.240 21 P CA -1.558 61.674 63.100 0.220 0.000 0.798 21 P CB 0.292 32.174 31.700 0.304 0.000 0.979 22 P HA 0.248 nan 4.420 nan 0.000 0.274 22 P C -0.116 177.048 177.300 -0.227 0.000 1.231 22 P CA -0.193 62.897 63.100 -0.017 0.000 0.790 22 P CB 0.486 32.158 31.700 -0.046 0.000 0.951 23 L N 4.007 124.913 121.223 -0.527 0.000 2.395 23 L HA 0.204 4.547 4.340 0.006 0.000 0.269 23 L C -1.245 175.230 176.870 -0.659 0.000 1.133 23 L CA -1.434 52.917 54.840 -0.816 0.000 0.812 23 L CB 0.718 42.114 42.059 -1.105 0.000 1.125 23 L HN 0.353 nan 8.230 nan 0.000 0.452 24 P HA 0.033 nan 4.420 nan 0.000 0.245 24 P C -1.420 175.599 177.300 -0.468 0.000 1.212 24 P CA 0.615 63.389 63.100 -0.543 0.000 0.774 24 P CB 0.080 31.531 31.700 -0.415 0.000 0.999 25 Y N -3.805 116.378 120.300 -0.195 0.000 2.725 25 Y HA 0.722 5.276 4.550 0.006 0.000 0.333 25 Y C -0.448 175.288 175.900 -0.273 0.000 1.242 25 Y CA -3.075 54.919 58.100 -0.177 0.000 1.059 25 Y CB -0.033 38.356 38.460 -0.117 0.000 1.306 25 Y HN -0.218 nan 8.280 nan 0.000 0.454 26 A N 0.050 122.907 122.820 0.060 0.000 2.406 26 A HA 0.317 4.641 4.320 0.006 0.000 0.243 26 A C -0.120 177.445 177.584 -0.031 0.000 1.082 26 A CA -0.236 51.764 52.037 -0.061 0.000 0.786 26 A CB -0.306 18.700 19.000 0.010 0.000 1.029 26 A HN 0.805 nan 8.150 nan 0.000 0.495 27 Y N 0.660 121.004 120.300 0.073 0.000 2.403 27 Y HA -0.164 4.389 4.550 0.006 0.000 0.291 27 Y C 2.052 177.995 175.900 0.072 0.000 1.143 27 Y CA 1.954 60.098 58.100 0.073 0.000 1.257 27 Y CB -0.231 38.261 38.460 0.053 0.000 0.984 27 Y HN 0.838 nan 8.280 nan 0.000 0.550 28 N N -0.710 118.094 118.700 0.175 0.000 2.236 28 N HA 0.121 4.865 4.740 0.006 0.000 0.196 28 N C 1.389 176.925 175.510 0.043 0.000 1.114 28 N CA 0.694 53.807 53.050 0.106 0.000 0.859 28 N CB -0.588 37.949 38.487 0.083 0.000 0.982 28 N HN 0.103 nan 8.380 nan 0.000 0.493 29 A N 0.573 123.400 122.820 0.012 0.000 2.125 29 A HA 0.061 4.385 4.320 0.006 0.000 0.219 29 A C 1.783 179.293 177.584 -0.123 0.000 1.156 29 A CA 0.728 52.725 52.037 -0.067 0.000 0.671 29 A CB -0.508 18.432 19.000 -0.099 0.000 0.794 29 A HN 0.347 nan 8.150 nan 0.000 0.459 30 L N -0.369 120.799 121.223 -0.091 0.000 2.640 30 L HA 0.126 4.470 4.340 0.006 0.000 0.230 30 L C 0.177 177.086 176.870 0.065 0.000 1.123 30 L CA -0.331 54.497 54.840 -0.020 0.000 0.900 30 L CB -0.202 41.853 42.059 -0.006 0.000 1.146 30 L HN 0.338 nan 8.230 nan 0.000 0.484 31 E N 2.326 122.525 120.200 -0.001 0.000 2.418 31 E HA -0.014 4.340 4.350 0.006 0.000 0.261 31 E C -1.474 174.954 176.600 -0.287 0.000 1.070 31 E CA -0.982 55.368 56.400 -0.084 0.000 0.931 31 E CB 0.649 30.318 29.700 -0.051 0.000 0.954 31 E HN 0.023 nan 8.360 nan 0.000 0.439 32 P HA -0.042 nan 4.420 nan 0.000 0.255 32 P C 0.433 177.557 177.300 -0.293 0.000 1.248 32 P CA 0.657 63.526 63.100 -0.384 0.000 0.807 32 P CB 0.135 31.617 31.700 -0.365 0.000 1.150 33 Y N 1.023 121.418 120.300 0.159 0.000 2.163 33 Y HA 0.058 4.611 4.550 0.006 0.000 0.288 33 Y C 1.694 177.839 175.900 0.408 0.000 1.136 33 Y CA 0.623 58.890 58.100 0.279 0.000 1.147 33 Y CB -0.621 37.968 38.460 0.215 0.000 0.987 33 Y HN -0.142 nan 8.280 nan 0.000 0.509 34 I N 0.489 121.313 120.570 0.423 0.000 2.468 34 I HA 0.216 4.390 4.170 0.006 0.000 0.285 34 I C -0.210 176.070 176.117 0.272 0.000 1.039 34 I CA -1.027 60.536 61.300 0.438 0.000 1.074 34 I CB 1.632 39.928 38.000 0.493 0.000 1.228 34 I HN -0.063 nan 8.210 nan 0.000 0.436 35 S N 4.319 120.157 115.700 0.229 0.000 2.584 35 S HA 0.332 4.806 4.470 0.006 0.000 0.270 35 S C 1.260 175.965 174.600 0.176 0.000 1.346 35 S CA 0.025 58.315 58.200 0.150 0.000 1.018 35 S CB 1.685 64.948 63.200 0.104 0.000 0.899 35 S HN 0.743 nan 8.310 nan 0.000 0.542 36 A N 0.955 123.858 122.820 0.138 0.000 1.930 36 A HA -0.082 4.241 4.320 0.006 0.000 0.217 36 A C 2.127 179.783 177.584 0.120 0.000 1.175 36 A CA 1.579 53.712 52.037 0.159 0.000 0.627 36 A CB -1.165 17.913 19.000 0.130 0.000 0.815 36 A HN 1.051 nan 8.150 nan 0.000 0.443 37 E N 0.052 120.308 120.200 0.092 0.000 2.049 37 E HA -0.169 4.185 4.350 0.006 0.000 0.198 37 E C 0.728 177.390 176.600 0.103 0.000 1.007 37 E CA 0.919 57.360 56.400 0.069 0.000 0.809 37 E CB -0.275 29.463 29.700 0.064 0.000 0.749 37 E HN 0.642 nan 8.360 nan 0.000 0.450 41 L N 1.137 122.391 121.223 0.053 0.000 2.046 41 L HA -0.146 4.198 4.340 0.006 0.000 0.208 41 L C 2.353 179.409 176.870 0.310 0.000 1.077 41 L CA 1.977 56.884 54.840 0.111 0.000 0.747 41 L CB -0.586 41.554 42.059 0.136 0.000 0.896 41 L HN 0.433 nan 8.230 nan 0.000 0.432 42 H N -1.478 117.794 119.070 0.337 0.000 2.352 42 H HA -0.233 4.327 4.556 0.006 0.000 0.299 42 H C 2.399 178.108 175.328 0.635 0.000 1.097 42 H CA 1.798 58.133 56.048 0.479 0.000 1.311 42 H CB 0.230 30.374 29.762 0.636 0.000 1.377 42 H HN 0.386 nan 8.280 nan 0.000 0.504 43 H N 0.056 119.433 119.070 0.512 0.000 2.287 43 H HA -0.072 4.488 4.556 0.006 0.000 0.309 43 H C 2.257 177.706 175.328 0.202 0.000 1.059 43 H CA 1.075 57.354 56.048 0.385 0.000 1.357 43 H CB 0.327 30.146 29.762 0.094 0.000 1.409 43 H HN 0.459 nan 8.280 nan 0.000 0.515 44 Q N 0.175 119.981 119.800 0.011 0.000 2.045 44 Q HA -0.150 4.193 4.340 0.006 0.000 0.206 44 Q C 2.296 178.204 176.000 -0.153 0.000 0.991 44 Q CA 1.428 57.146 55.803 -0.142 0.000 0.851 44 Q CB 0.199 28.863 28.738 -0.122 0.000 0.911 44 Q HN 0.340 nan 8.270 nan 0.000 0.418 45 K N -0.569 119.747 120.400 -0.140 0.000 2.102 45 K HA 0.034 4.358 4.320 0.006 0.000 0.206 45 K C 2.019 178.410 176.600 -0.348 0.000 1.031 45 K CA 0.829 56.957 56.287 -0.265 0.000 0.962 45 K CB -0.656 31.623 32.500 -0.368 0.000 0.811 45 K HN 0.310 nan 8.250 nan 0.000 0.453 46 H N 0.553 119.511 119.070 -0.185 0.000 2.253 46 H HA -0.137 4.422 4.556 0.006 0.000 0.296 46 H C 2.287 177.249 175.328 -0.611 0.000 1.074 46 H CA 1.902 57.707 56.048 -0.404 0.000 1.263 46 H CB -0.653 28.847 29.762 -0.436 0.000 1.363 46 H HN 0.462 nan 8.280 nan 0.000 0.489 47 H N 0.475 119.429 119.070 -0.192 0.000 2.319 47 H HA -0.205 4.354 4.556 0.006 0.000 0.297 47 H C 2.570 177.782 175.328 -0.193 0.000 1.097 47 H CA 1.494 57.438 56.048 -0.175 0.000 1.285 47 H CB 0.320 30.270 29.762 0.314 0.000 1.368 47 H HN 0.190 nan 8.280 nan 0.000 0.495 48 Q N 0.661 120.380 119.800 -0.134 0.000 2.112 48 Q HA -0.108 4.236 4.340 0.006 0.000 0.206 48 Q C 2.518 178.409 176.000 -0.181 0.000 0.987 48 Q CA 1.984 57.663 55.803 -0.207 0.000 0.858 48 Q CB -0.927 27.683 28.738 -0.214 0.000 0.905 48 Q HN 0.574 nan 8.270 nan 0.000 0.420 49 G N -1.141 107.502 108.800 -0.262 0.000 2.442 49 G HA2 -0.263 3.701 3.960 0.006 0.000 0.219 49 G HA3 -0.263 3.701 3.960 0.006 0.000 0.219 49 G C 0.830 175.693 174.900 -0.060 0.000 1.141 49 G CA 1.119 46.091 45.100 -0.213 0.000 0.763 49 G HN 0.437 nan 8.290 nan 0.000 0.554 50 Y N 0.422 120.803 120.300 0.135 0.000 2.263 50 Y HA 0.033 4.587 4.550 0.006 0.000 0.292 50 Y C 2.945 178.860 175.900 0.025 0.000 1.130 50 Y CA -0.046 58.178 58.100 0.206 0.000 1.179 50 Y CB -0.970 37.491 38.460 0.002 0.000 0.998 50 Y HN 0.041 nan 8.280 nan 0.000 0.532 51 V N 0.748 120.693 119.914 0.053 0.000 2.343 51 V HA -0.296 3.828 4.120 0.006 0.000 0.247 51 V C 1.994 178.033 176.094 -0.092 0.000 1.051 51 V CA 2.030 64.237 62.300 -0.155 0.000 1.036 51 V CB -0.609 31.058 31.823 -0.260 0.000 0.654 51 V HN 0.421 nan 8.190 nan 0.000 0.451 52 N N 1.044 119.687 118.700 -0.095 0.000 2.120 52 N HA -0.119 4.624 4.740 0.006 0.000 0.188 52 N C 1.898 177.310 175.510 -0.162 0.000 1.024 52 N CA 1.726 54.714 53.050 -0.104 0.000 0.852 52 N CB -0.797 37.629 38.487 -0.101 0.000 1.003 52 N HN 0.522 nan 8.380 nan 0.000 0.424 53 G N 0.451 109.053 108.800 -0.330 0.000 2.402 53 G HA2 -0.093 3.871 3.960 0.006 0.000 0.216 53 G HA3 -0.093 3.871 3.960 0.006 0.000 0.216 53 G C 1.666 176.335 174.900 -0.385 0.000 1.162 53 G CA 1.023 45.661 45.100 -0.770 0.000 0.777 53 G HN 0.444 nan 8.290 nan 0.000 0.539 54 A N 1.424 124.163 122.820 -0.134 0.000 1.902 54 A HA -0.111 4.213 4.320 0.006 0.000 0.217 54 A C 2.280 179.902 177.584 0.064 0.000 1.181 54 A CA 1.906 53.951 52.037 0.014 0.000 0.623 54 A CB -0.441 18.496 19.000 -0.105 0.000 0.818 54 A HN 0.343 nan 8.150 nan 0.000 0.443 55 N N 0.409 119.144 118.700 0.059 0.000 2.188 55 N HA -0.073 4.671 4.740 0.006 0.000 0.184 55 N C 1.869 177.403 175.510 0.040 0.000 1.018 55 N CA 1.454 54.555 53.050 0.086 0.000 0.858 55 N CB -0.598 37.921 38.487 0.054 0.000 0.989 55 N HN 0.469 nan 8.380 nan 0.000 0.426 56 A N 1.027 123.842 122.820 -0.008 0.000 1.933 56 A HA -0.008 4.316 4.320 0.006 0.000 0.218 56 A C 2.360 179.961 177.584 0.028 0.000 1.175 56 A CA 1.912 53.946 52.037 -0.005 0.000 0.628 56 A CB -0.725 18.250 19.000 -0.040 0.000 0.814 56 A HN 0.319 nan 8.150 nan 0.000 0.444 57 A N -0.262 122.585 122.820 0.044 0.000 1.898 57 A HA -0.001 4.323 4.320 0.006 0.000 0.216 57 A C 2.150 179.784 177.584 0.085 0.000 1.181 57 A CA 1.386 53.468 52.037 0.075 0.000 0.620 57 A CB -0.593 18.471 19.000 0.107 0.000 0.819 57 A HN 0.466 nan 8.150 nan 0.000 0.442 58 L N -0.661 120.622 121.223 0.100 0.000 2.042 58 L HA -0.232 4.112 4.340 0.006 0.000 0.210 58 L C 2.681 179.603 176.870 0.086 0.000 1.076 58 L CA 1.824 56.730 54.840 0.109 0.000 0.749 58 L CB -0.486 41.652 42.059 0.131 0.000 0.893 58 L HN 0.528 nan 8.230 nan 0.000 0.432 59 E N 0.972 121.212 120.200 0.067 0.000 2.051 59 E HA -0.228 4.126 4.350 0.006 0.000 0.192 59 E C 2.053 178.696 176.600 0.070 0.000 0.991 59 E CA 1.633 58.067 56.400 0.056 0.000 0.799 59 E CB -0.038 29.685 29.700 0.038 0.000 0.748 59 E HN 0.273 nan 8.360 nan 0.000 0.449 60 K N -0.057 120.385 120.400 0.069 0.000 2.063 60 K HA -0.125 4.199 4.320 0.006 0.000 0.208 60 K C 2.330 179.004 176.600 0.123 0.000 1.048 60 K CA 1.520 57.854 56.287 0.078 0.000 0.928 60 K CB -0.281 32.251 32.500 0.052 0.000 0.713 60 K HN 0.200 nan 8.250 nan 0.000 0.442 61 L N 0.775 122.074 121.223 0.126 0.000 2.093 61 L HA -0.169 4.175 4.340 0.006 0.000 0.208 61 L C 2.600 179.603 176.870 0.221 0.000 1.085 61 L CA 1.149 56.107 54.840 0.196 0.000 0.755 61 L CB -0.259 41.893 42.059 0.154 0.000 0.904 61 L HN 0.275 nan 8.230 nan 0.000 0.435 62 E N 0.328 120.609 120.200 0.134 0.000 2.051 62 E HA -0.235 4.119 4.350 0.006 0.000 0.192 62 E C 2.179 178.827 176.600 0.080 0.000 0.991 62 E CA 1.161 57.615 56.400 0.090 0.000 0.799 62 E CB 0.172 29.907 29.700 0.059 0.000 0.748 62 E HN 0.310 nan 8.360 nan 0.000 0.449 63 K N -0.037 120.420 120.400 0.095 0.000 2.001 63 K HA -0.204 4.119 4.320 0.006 0.000 0.214 63 K C 2.126 178.787 176.600 0.103 0.000 1.050 63 K CA 1.665 58.002 56.287 0.083 0.000 0.934 63 K CB -0.496 32.057 32.500 0.088 0.000 0.718 63 K HN 0.168 nan 8.250 nan 0.000 0.443 64 F N 2.262 122.223 119.950 0.017 0.000 2.065 64 F HA -0.254 4.275 4.527 0.004 0.000 0.298 64 F C 2.085 177.894 175.800 0.016 0.000 1.112 64 F CA 1.655 59.665 58.000 0.017 0.000 1.212 64 F CB -0.259 38.753 39.000 0.021 0.000 0.975 64 F HN -0.094 nan 8.300 nan 0.000 0.476 65 R N 0.246 120.579 120.500 -0.279 0.000 2.152 65 R HA -0.101 4.242 4.340 0.006 0.000 0.232 65 R C 1.824 177.979 176.300 -0.241 0.000 1.117 65 R CA 1.503 57.378 56.100 -0.375 0.000 0.981 65 R CB -0.348 29.893 30.300 -0.099 0.000 0.870 65 R HN 0.339 nan 8.270 nan 0.000 0.451 66 K N -0.298 120.024 120.400 -0.130 0.000 2.458 66 K HA 0.089 4.413 4.320 0.006 0.000 0.194 66 K C 0.725 177.273 176.600 -0.086 0.000 1.024 66 K CA 0.459 56.696 56.287 -0.083 0.000 1.108 66 K CB 0.761 33.241 32.500 -0.034 0.000 0.846 66 K HN 0.331 nan 8.250 nan 0.000 0.518 67 G N 2.167 110.886 108.800 -0.135 0.000 2.187 67 G HA2 -0.318 3.645 3.960 0.006 0.000 0.261 67 G HA3 -0.318 3.645 3.960 0.006 0.000 0.261 67 G C 0.461 175.346 174.900 -0.025 0.000 1.000 67 G CA 0.746 45.789 45.100 -0.094 0.000 0.718 67 G HN 0.515 nan 8.290 nan 0.000 0.519 68 E N -0.364 119.833 120.200 -0.004 0.000 2.442 68 E HA 0.459 4.813 4.350 0.006 0.000 0.195 68 E C 1.136 177.760 176.600 0.041 0.000 1.030 68 E CA 0.732 57.142 56.400 0.016 0.000 0.869 68 E CB 0.323 30.032 29.700 0.016 0.000 0.857 68 E HN 0.966 nan 8.360 nan 0.000 0.505 69 A N 0.496 123.359 122.820 0.072 0.000 2.612 69 A HA 0.343 4.667 4.320 0.006 0.000 0.293 69 A C -0.923 176.761 177.584 0.167 0.000 1.075 69 A CA -0.854 51.242 52.037 0.098 0.000 0.680 69 A CB 1.514 20.568 19.000 0.089 0.000 1.279 69 A HN -0.135 nan 8.150 nan 0.000 0.411 70 Q N -0.133 119.745 119.800 0.130 0.000 2.316 70 Q HA 0.655 4.999 4.340 0.006 0.000 0.215 70 Q C -0.880 175.176 176.000 0.093 0.000 1.020 70 Q CA -0.113 55.774 55.803 0.141 0.000 0.970 70 Q CB 1.688 30.472 28.738 0.077 0.000 1.187 70 Q HN 0.761 nan 8.270 nan 0.000 0.546 71 I N 0.249 120.813 120.570 -0.010 0.000 2.785 71 I HA 0.066 4.240 4.170 0.006 0.000 0.293 71 I C -1.668 174.351 176.117 -0.164 0.000 1.446 71 I CA -0.488 60.735 61.300 -0.129 0.000 1.028 71 I CB 2.321 40.127 38.000 -0.324 0.000 1.349 71 I HN 0.475 nan 8.210 nan 0.000 0.438 72 D N 6.651 126.984 120.400 -0.111 0.000 2.468 72 D HA 0.153 4.797 4.640 0.006 0.000 0.218 72 D C 0.816 177.048 176.300 -0.114 0.000 1.155 72 D CA -0.214 53.733 54.000 -0.089 0.000 0.924 72 D CB 0.886 41.659 40.800 -0.046 0.000 1.029 72 D HN 0.487 nan 8.370 nan 0.000 0.515 73 I N 4.115 124.590 120.570 -0.159 0.000 2.163 73 I HA -0.195 3.978 4.170 0.006 0.000 0.243 73 I C 2.237 178.308 176.117 -0.076 0.000 1.085 73 I CA 1.487 62.692 61.300 -0.158 0.000 1.347 73 I CB -0.167 37.728 38.000 -0.175 0.000 1.044 73 I HN 0.456 nan 8.210 nan 0.000 0.408 74 R N 0.345 120.814 120.500 -0.052 0.000 2.073 74 R HA -0.171 4.173 4.340 0.006 0.000 0.234 74 R C 2.261 178.555 176.300 -0.012 0.000 1.134 74 R CA 1.715 57.800 56.100 -0.024 0.000 0.952 74 R CB -0.511 29.778 30.300 -0.019 0.000 0.850 74 R HN 0.429 nan 8.270 nan 0.000 0.433 75 A N 0.341 123.151 122.820 -0.016 0.000 1.858 75 A HA -0.111 4.213 4.320 0.006 0.000 0.216 75 A C 2.315 179.909 177.584 0.017 0.000 1.190 75 A CA 1.733 53.769 52.037 -0.001 0.000 0.617 75 A CB -0.754 18.242 19.000 -0.006 0.000 0.827 75 A HN 0.234 nan 8.150 nan 0.000 0.443 76 V N 0.335 120.250 119.914 0.002 0.000 2.287 76 V HA -0.287 3.837 4.120 0.006 0.000 0.248 76 V C 2.556 178.679 176.094 0.049 0.000 1.053 76 V CA 2.128 64.440 62.300 0.021 0.000 1.027 76 V CB -0.824 30.989 31.823 -0.016 0.000 0.646 76 V HN 0.572 nan 8.190 nan 0.000 0.447 77 L N -0.897 120.344 121.223 0.030 0.000 2.217 77 L HA -0.102 4.241 4.340 0.006 0.000 0.211 77 L C 2.720 179.634 176.870 0.072 0.000 1.107 77 L CA 1.242 56.111 54.840 0.049 0.000 0.783 77 L CB -0.610 41.466 42.059 0.029 0.000 0.919 77 L HN 0.237 nan 8.230 nan 0.000 0.442 78 R N 0.161 120.698 120.500 0.063 0.000 2.081 78 R HA -0.138 4.206 4.340 0.006 0.000 0.235 78 R C 1.859 178.237 176.300 0.131 0.000 1.131 78 R CA 1.492 57.638 56.100 0.076 0.000 0.960 78 R CB -0.235 30.089 30.300 0.041 0.000 0.856 78 R HN 0.418 nan 8.270 nan 0.000 0.436 79 D N 0.730 121.218 120.400 0.146 0.000 2.103 79 D HA -0.142 4.501 4.640 0.006 0.000 0.199 79 D C 1.939 178.448 176.300 0.349 0.000 0.978 79 D CA 0.774 54.928 54.000 0.257 0.000 0.829 79 D CB -0.221 40.720 40.800 0.236 0.000 0.981 79 D HN 0.063 nan 8.370 nan 0.000 0.464 80 L N 1.086 122.444 121.223 0.224 0.000 2.012 80 L HA -0.182 4.162 4.340 0.006 0.000 0.210 80 L C 2.362 179.324 176.870 0.154 0.000 1.073 80 L CA 1.805 56.754 54.840 0.182 0.000 0.748 80 L CB -0.885 41.246 42.059 0.119 0.000 0.891 80 L HN -0.097 nan 8.230 nan 0.000 0.431 81 S N -1.344 114.439 115.700 0.138 0.000 2.370 81 S HA -0.267 4.206 4.470 0.006 0.000 0.226 81 S C 2.002 176.675 174.600 0.122 0.000 1.033 81 S CA 1.603 59.867 58.200 0.107 0.000 1.011 81 S CB -0.742 62.523 63.200 0.109 0.000 0.852 81 S HN 0.565 nan 8.310 nan 0.000 0.457 82 F N 1.594 121.568 119.950 0.040 0.000 2.051 82 F HA -0.051 4.479 4.527 0.006 0.000 0.296 82 F C 2.121 177.911 175.800 -0.017 0.000 1.122 82 F CA 2.381 60.386 58.000 0.008 0.000 1.201 82 F CB -0.977 37.975 39.000 -0.079 0.000 0.978 82 F HN 0.336 nan 8.300 nan 0.000 0.472 83 H N -0.530 118.551 119.070 0.018 0.000 2.353 83 H HA -0.133 4.427 4.556 0.006 0.000 0.300 83 H C 1.973 177.188 175.328 -0.189 0.000 1.090 83 H CA 1.746 57.739 56.048 -0.092 0.000 1.327 83 H CB -0.477 29.393 29.762 0.180 0.000 1.383 83 H HN 0.322 nan 8.280 nan 0.000 0.508 84 L N 0.943 122.144 121.223 -0.036 0.000 2.042 84 L HA -0.192 4.152 4.340 0.006 0.000 0.210 84 L C 1.372 178.117 176.870 -0.208 0.000 1.076 84 L CA 1.850 56.586 54.840 -0.173 0.000 0.749 84 L CB -0.562 41.397 42.059 -0.166 0.000 0.893 84 L HN 0.191 nan 8.230 nan 0.000 0.432 85 N N -0.843 117.722 118.700 -0.225 0.000 2.270 85 N HA -0.075 4.668 4.740 0.006 0.000 0.181 85 N C 1.743 176.954 175.510 -0.497 0.000 1.016 85 N CA 0.964 53.844 53.050 -0.283 0.000 0.870 85 N CB -0.375 38.042 38.487 -0.116 0.000 0.979 85 N HN 0.504 nan 8.380 nan 0.000 0.431 86 G N -0.436 107.902 108.800 -0.770 0.000 2.422 86 G HA2 -0.290 3.674 3.960 0.006 0.000 0.218 86 G HA3 -0.290 3.674 3.960 0.006 0.000 0.218 86 G C 1.351 175.875 174.900 -0.627 0.000 1.140 86 G CA 0.871 45.087 45.100 -1.472 0.000 0.775 86 G HN 0.373 nan 8.290 nan 0.000 0.545 87 H N 0.743 119.592 119.070 -0.369 0.000 2.343 87 H HA 0.145 4.704 4.556 0.006 0.000 0.303 87 H C 2.468 177.728 175.328 -0.114 0.000 1.068 87 H CA 1.170 57.169 56.048 -0.081 0.000 1.359 87 H CB -0.277 29.481 29.762 -0.007 0.000 1.402 87 H HN 0.298 nan 8.280 nan 0.000 0.515 88 I N 0.040 120.397 120.570 -0.355 0.000 2.127 88 I HA -0.281 3.893 4.170 0.006 0.000 0.241 88 I C 2.423 178.299 176.117 -0.403 0.000 1.075 88 I CA 1.285 62.352 61.300 -0.387 0.000 1.334 88 I CB -0.375 37.434 38.000 -0.319 0.000 1.040 88 I HN 0.222 nan 8.210 nan 0.000 0.405 89 L N -0.311 120.587 121.223 -0.542 0.000 2.042 89 L HA -0.258 4.086 4.340 0.006 0.000 0.210 89 L C 2.701 179.203 176.870 -0.613 0.000 1.076 89 L CA 1.553 55.908 54.840 -0.809 0.000 0.749 89 L CB -0.913 40.143 42.059 -1.671 0.000 0.893 89 L HN 0.296 nan 8.230 nan 0.000 0.432 90 H N -0.924 117.782 119.070 -0.608 0.000 2.321 90 H HA -0.114 4.446 4.556 0.006 0.000 0.300 90 H C 2.518 177.500 175.328 -0.577 0.000 1.087 90 H CA 1.577 57.210 56.048 -0.691 0.000 1.319 90 H CB -0.232 28.849 29.762 -1.135 0.000 1.379 90 H HN 0.166 nan 8.280 nan 0.000 0.501 91 S N -0.360 115.241 115.700 -0.166 0.000 2.465 91 S HA -0.095 4.379 4.470 0.006 0.000 0.241 91 S C 1.986 176.603 174.600 0.027 0.000 1.000 91 S CA 1.074 59.321 58.200 0.077 0.000 0.964 91 S CB -0.108 63.053 63.200 -0.064 0.000 0.763 91 S HN 0.328 nan 8.310 nan 0.000 0.512 92 I N -0.770 119.756 120.570 -0.073 0.000 2.810 92 I HA 0.041 4.215 4.170 0.006 0.000 0.262 92 I C 1.898 178.050 176.117 0.059 0.000 1.131 92 I CA 0.324 61.614 61.300 -0.015 0.000 1.453 92 I CB -0.196 37.766 38.000 -0.064 0.000 1.161 92 I HN 0.188 nan 8.210 nan 0.000 0.444 93 F N 1.510 121.349 119.950 -0.184 0.000 2.120 93 F HA -0.256 4.275 4.527 0.006 0.000 0.300 93 F C 2.021 177.836 175.800 0.025 0.000 1.095 93 F CA 1.651 59.581 58.000 -0.117 0.000 1.249 93 F CB -0.476 38.341 39.000 -0.304 0.000 0.995 93 F HN 0.042 nan 8.300 nan 0.000 0.480 94 W N 1.364 122.757 121.300 0.155 0.000 2.353 94 W HA -0.157 4.507 4.660 0.007 0.000 0.319 94 W C -0.200 176.311 176.519 -0.012 0.000 1.207 94 W CA 0.767 58.129 57.345 0.029 0.000 1.291 94 W CB -2.157 27.312 29.460 0.015 0.000 1.159 94 W HN 0.008 nan 8.180 nan 0.000 0.478 95 P HA -0.074 nan 4.420 nan 0.000 0.242 95 P C -0.346 176.989 177.300 0.058 0.000 1.197 95 P CA 1.005 64.168 63.100 0.104 0.000 0.765 95 P CB -0.278 31.464 31.700 0.070 0.000 0.936 99 P HA 0.270 nan 4.420 nan 0.000 0.265 99 P C -2.489 174.785 177.300 -0.045 0.000 1.187 99 P CA -0.189 62.834 63.100 -0.128 0.000 0.766 99 P CB -0.279 31.374 31.700 -0.078 0.000 0.820 100 P HA -0.012 nan 4.420 nan 0.000 0.260 100 P C 0.969 178.287 177.300 0.029 0.000 1.172 100 P CA 1.677 64.811 63.100 0.055 0.000 0.760 100 P CB -0.013 31.797 31.700 0.184 0.000 0.773 101 G N 3.332 112.141 108.800 0.015 0.000 2.483 101 G HA2 -0.204 3.760 3.960 0.006 0.000 0.196 101 G HA3 -0.204 3.760 3.960 0.006 0.000 0.196 101 G C 1.190 176.094 174.900 0.008 0.000 2.335 101 G CA 0.226 45.335 45.100 0.015 0.000 1.576 101 G HN 0.521 nan 8.290 nan 0.000 0.499 102 K N 1.589 121.990 120.400 0.001 0.000 2.097 102 K HA 0.192 4.516 4.320 0.006 0.000 0.205 102 K C 1.409 178.001 176.600 -0.013 0.000 1.050 102 K CA 1.311 57.600 56.287 0.003 0.000 0.938 102 K CB -0.485 32.018 32.500 0.005 0.000 0.718 102 K HN 0.577 nan 8.250 nan 0.000 0.442 103 G N -0.148 108.623 108.800 -0.049 0.000 2.400 103 G HA2 0.498 4.461 3.960 0.006 0.000 0.301 103 G HA3 0.498 4.461 3.960 0.006 0.000 0.301 103 G C -0.270 174.579 174.900 -0.085 0.000 1.154 103 G CA 0.008 45.039 45.100 -0.114 0.000 0.852 103 G HN 0.538 nan 8.290 nan 0.000 0.511 104 G N -0.732 108.006 108.800 -0.103 0.000 2.566 104 G HA2 0.564 4.528 3.960 0.006 0.000 0.599 104 G HA3 0.564 4.528 3.960 0.006 0.000 0.599 104 G C 0.517 175.513 174.900 0.160 0.000 1.292 104 G CA 0.394 45.489 45.100 -0.008 0.000 0.922 104 G HN 2.862 nan 8.290 nan 0.000 0.514 105 G N -1.135 107.747 108.800 0.137 0.000 2.829 105 G HA2 0.207 4.171 3.960 0.006 0.000 0.628 105 G HA3 0.207 4.171 3.960 0.006 0.000 0.628 105 G C -0.076 174.817 174.900 -0.011 0.000 1.412 105 G CA 0.546 45.686 45.100 0.067 0.000 0.864 105 G HN 1.230 nan 8.290 nan 0.000 0.544 106 K N 1.531 121.742 120.400 -0.316 0.000 2.154 106 K HA 0.471 4.795 4.320 0.006 0.000 0.264 106 K C -1.768 174.185 176.600 -1.079 0.000 1.008 106 K CA -0.986 54.767 56.287 -0.890 0.000 0.937 106 K CB 0.978 33.057 32.500 -0.702 0.000 1.002 106 K HN 0.478 nan 8.250 nan 0.000 0.469 107 P HA 0.081 nan 4.420 nan 0.000 0.275 107 P C -0.482 176.383 177.300 -0.726 0.000 1.228 107 P CA -0.270 61.929 63.100 -1.502 0.000 0.786 107 P CB 1.322 31.880 31.700 -1.904 0.000 0.927 108 G N 0.312 108.850 108.800 -0.437 0.000 3.119 108 G HA2 0.602 4.565 3.960 0.006 0.000 0.206 108 G HA3 0.602 4.565 3.960 0.006 0.000 0.206 108 G C 0.297 175.086 174.900 -0.185 0.000 1.313 108 G CA -0.286 44.657 45.100 -0.261 0.000 1.010 108 G HN 0.744 nan 8.290 nan 0.000 0.578 109 G N -0.212 108.517 108.800 -0.118 0.000 2.564 109 G HA2 -0.291 3.673 3.960 0.006 0.000 0.309 109 G HA3 -0.291 3.673 3.960 0.006 0.000 0.309 109 G C 1.208 176.063 174.900 -0.076 0.000 1.320 109 G CA 0.829 45.882 45.100 -0.079 0.000 0.941 109 G HN 0.657 nan 8.290 nan 0.000 0.543 110 K N -0.795 119.577 120.400 -0.046 0.000 2.057 110 K HA -0.050 4.274 4.320 0.006 0.000 0.207 110 K C 2.591 179.175 176.600 -0.027 0.000 1.049 110 K CA 1.557 57.826 56.287 -0.030 0.000 0.931 110 K CB -0.635 31.856 32.500 -0.014 0.000 0.714 110 K HN 0.484 nan 8.250 nan 0.000 0.440 111 I N 1.462 122.013 120.570 -0.032 0.000 2.194 111 I HA -0.260 3.914 4.170 0.006 0.000 0.246 111 I C 1.949 177.989 176.117 -0.128 0.000 1.093 111 I CA 1.532 62.813 61.300 -0.032 0.000 1.355 111 I CB -0.536 37.478 38.000 0.024 0.000 1.046 111 I HN 0.121 nan 8.210 nan 0.000 0.413 112 A N -0.103 122.596 122.820 -0.202 0.000 1.898 112 A HA -0.172 4.152 4.320 0.006 0.000 0.216 112 A C 1.971 179.482 177.584 -0.121 0.000 1.181 112 A CA 1.802 53.691 52.037 -0.247 0.000 0.620 112 A CB -0.836 17.988 19.000 -0.294 0.000 0.819 112 A HN 0.512 nan 8.150 nan 0.000 0.442 113 D N 0.544 120.895 120.400 -0.082 0.000 2.087 113 D HA -0.155 4.489 4.640 0.006 0.000 0.192 113 D C 1.988 178.277 176.300 -0.020 0.000 0.993 113 D CA 1.275 55.245 54.000 -0.050 0.000 0.828 113 D CB -0.560 40.215 40.800 -0.041 0.000 0.968 113 D HN 0.423 nan 8.370 nan 0.000 0.448 114 L N 0.584 121.830 121.223 0.039 0.000 2.083 114 L HA -0.111 4.233 4.340 0.006 0.000 0.209 114 L C 2.657 179.676 176.870 0.249 0.000 1.083 114 L CA 0.564 55.489 54.840 0.143 0.000 0.752 114 L CB -0.336 41.921 42.059 0.330 0.000 0.899 114 L HN 0.026 nan 8.230 nan 0.000 0.433 115 I N 0.130 120.799 120.570 0.166 0.000 2.163 115 I HA -0.322 3.852 4.170 0.006 0.000 0.243 115 I C 2.250 178.546 176.117 0.299 0.000 1.085 115 I CA 1.225 62.661 61.300 0.227 0.000 1.347 115 I CB -0.398 37.511 38.000 -0.151 0.000 1.044 115 I HN 0.368 nan 8.210 nan 0.000 0.408 116 N N 0.933 119.701 118.700 0.114 0.000 2.149 116 N HA -0.236 4.508 4.740 0.006 0.000 0.188 116 N C 1.738 177.265 175.510 0.029 0.000 1.019 116 N CA 1.281 54.377 53.050 0.077 0.000 0.857 116 N CB -0.325 38.165 38.487 0.004 0.000 0.997 116 N HN 0.389 nan 8.380 nan 0.000 0.426 117 K N -0.186 120.163 120.400 -0.085 0.000 2.001 117 K HA -0.054 4.270 4.320 0.006 0.000 0.208 117 K C 1.447 177.842 176.600 -0.342 0.000 1.048 117 K CA 1.156 57.255 56.287 -0.314 0.000 0.932 117 K CB -0.112 32.002 32.500 -0.643 0.000 0.715 117 K HN 0.021 nan 8.250 nan 0.000 0.437 118 F N -0.732 119.225 119.950 0.011 0.000 2.512 118 F HA 0.084 4.615 4.527 0.007 0.000 0.296 118 F C 1.345 176.872 175.800 -0.455 0.000 1.110 118 F CA 0.523 58.386 58.000 -0.230 0.000 1.446 118 F CB 0.117 38.920 39.000 -0.327 0.000 1.092 118 F HN -0.016 nan 8.300 nan 0.000 0.554 119 F N -1.474 118.624 119.950 0.247 0.000 2.724 119 F HA 0.439 4.970 4.527 0.006 0.000 0.306 119 F C 1.993 177.869 175.800 0.128 0.000 1.100 119 F CA 0.395 58.523 58.000 0.212 0.000 1.255 119 F CB 0.106 39.288 39.000 0.303 0.000 1.072 119 F HN 0.008 nan 8.300 nan 0.000 0.589 120 G N 0.587 109.520 108.800 0.222 0.000 2.336 120 G HA2 -0.241 3.723 3.960 0.006 0.000 0.233 120 G HA3 -0.241 3.723 3.960 0.006 0.000 0.233 120 G C 0.334 175.309 174.900 0.125 0.000 1.053 120 G CA 0.311 45.486 45.100 0.126 0.000 0.625 120 G HN 0.831 nan 8.290 nan 0.000 0.511 121 S N -1.737 114.073 115.700 0.183 0.000 2.595 121 S HA 0.606 5.080 4.470 0.006 0.000 0.270 121 S C 0.196 174.916 174.600 0.199 0.000 1.145 121 S CA 0.349 58.638 58.200 0.148 0.000 0.825 121 S CB 0.835 64.092 63.200 0.096 0.000 1.107 121 S HN 1.240 nan 8.310 nan 0.000 0.461 122 F N 1.813 121.770 119.950 0.012 0.000 2.186 122 F HA 0.142 4.672 4.527 0.006 0.000 0.299 122 F C 2.004 177.815 175.800 0.018 0.000 1.090 122 F CA 1.954 59.954 58.000 0.000 0.000 1.307 122 F CB -0.620 38.316 39.000 -0.106 0.000 1.019 122 F HN 0.767 nan 8.300 nan 0.000 0.489 123 E N 0.469 120.594 120.200 -0.125 0.000 2.058 123 E HA -0.247 4.107 4.350 0.006 0.000 0.194 123 E C 2.086 178.562 176.600 -0.207 0.000 0.997 123 E CA 1.705 57.965 56.400 -0.234 0.000 0.801 123 E CB -0.332 29.314 29.700 -0.091 0.000 0.746 123 E HN 0.219 nan 8.360 nan 0.000 0.450 124 K N 0.099 120.470 120.400 -0.048 0.000 2.057 124 K HA -0.097 4.227 4.320 0.006 0.000 0.206 124 K C 1.847 178.460 176.600 0.021 0.000 1.050 124 K CA 0.975 57.278 56.287 0.026 0.000 0.935 124 K CB -0.617 31.968 32.500 0.141 0.000 0.715 124 K HN 0.169 nan 8.250 nan 0.000 0.439 125 F N 1.538 121.413 119.950 -0.125 0.000 2.095 125 F HA -0.168 4.363 4.527 0.006 0.000 0.298 125 F C 1.946 177.577 175.800 -0.282 0.000 1.104 125 F CA 2.083 59.868 58.000 -0.357 0.000 1.232 125 F CB -0.376 38.316 39.000 -0.514 0.000 0.987 125 F HN 0.052 nan 8.300 nan 0.000 0.475 126 K N 0.342 120.312 120.400 -0.717 0.000 2.063 126 K HA -0.270 4.054 4.320 0.006 0.000 0.208 126 K C 2.289 178.614 176.600 -0.457 0.000 1.048 126 K CA 1.811 57.552 56.287 -0.910 0.000 0.928 126 K CB -0.387 31.383 32.500 -1.217 0.000 0.713 126 K HN 0.580 nan 8.250 nan 0.000 0.442 127 E N 0.544 120.555 120.200 -0.315 0.000 2.031 127 E HA -0.263 4.091 4.350 0.006 0.000 0.193 127 E C 1.944 178.488 176.600 -0.093 0.000 0.994 127 E CA 1.494 57.799 56.400 -0.158 0.000 0.800 127 E CB -0.027 29.613 29.700 -0.100 0.000 0.752 127 E HN 0.372 nan 8.360 nan 0.000 0.447 128 E N -0.580 119.575 120.200 -0.075 0.000 2.051 128 E HA -0.197 4.157 4.350 0.006 0.000 0.192 128 E C 1.914 178.494 176.600 -0.033 0.000 0.991 128 E CA 1.143 57.542 56.400 -0.002 0.000 0.799 128 E CB -0.242 29.544 29.700 0.144 0.000 0.748 128 E HN 0.313 nan 8.360 nan 0.000 0.449 129 F N 0.978 120.745 119.950 -0.305 0.000 2.102 129 F HA -0.213 4.317 4.527 0.006 0.000 0.298 129 F C 2.508 178.279 175.800 -0.049 0.000 1.105 129 F CA 1.627 59.502 58.000 -0.208 0.000 1.239 129 F CB -0.332 38.450 39.000 -0.363 0.000 0.991 129 F HN -0.022 nan 8.300 nan 0.000 0.474 130 S N -0.125 115.678 115.700 0.171 0.000 2.353 130 S HA -0.244 4.229 4.470 0.006 0.000 0.222 130 S C 1.940 176.514 174.600 -0.044 0.000 1.035 130 S CA 1.400 59.675 58.200 0.126 0.000 1.025 130 S CB -0.416 62.848 63.200 0.107 0.000 0.902 130 S HN 0.411 nan 8.310 nan 0.000 0.440 131 Q N 0.777 120.544 119.800 -0.056 0.000 2.124 131 Q HA -0.014 4.330 4.340 0.006 0.000 0.202 131 Q C 2.495 178.430 176.000 -0.109 0.000 0.977 131 Q CA 1.423 57.183 55.803 -0.071 0.000 0.850 131 Q CB -0.779 27.930 28.738 -0.048 0.000 0.901 131 Q HN 0.557 nan 8.270 nan 0.000 0.429 132 A N 1.102 123.836 122.820 -0.144 0.000 1.865 132 A HA -0.164 4.159 4.320 0.006 0.000 0.217 132 A C 2.340 179.783 177.584 -0.234 0.000 1.191 132 A CA 2.289 54.216 52.037 -0.183 0.000 0.623 132 A CB -0.841 18.018 19.000 -0.235 0.000 0.826 132 A HN 0.386 nan 8.150 nan 0.000 0.444 133 A N -0.223 122.401 122.820 -0.326 0.000 1.858 133 A HA -0.176 4.148 4.320 0.006 0.000 0.216 133 A C 2.098 179.548 177.584 -0.223 0.000 1.190 133 A CA 1.873 53.714 52.037 -0.326 0.000 0.617 133 A CB -0.518 18.226 19.000 -0.426 0.000 0.827 133 A HN 0.551 nan 8.150 nan 0.000 0.443 134 K N -0.110 120.182 120.400 -0.180 0.000 2.209 134 K HA -0.083 4.241 4.320 0.006 0.000 0.204 134 K C 0.568 177.099 176.600 -0.115 0.000 1.048 134 K CA 1.255 57.459 56.287 -0.139 0.000 0.940 134 K CB -0.146 32.292 32.500 -0.103 0.000 0.729 134 K HN 0.397 nan 8.250 nan 0.000 0.451 135 N N 0.700 119.332 118.700 -0.114 0.000 2.268 135 N HA 0.030 4.774 4.740 0.006 0.000 0.204 135 N C -0.458 174.990 175.510 -0.103 0.000 1.124 135 N CA 0.084 53.078 53.050 -0.094 0.000 0.838 135 N CB 0.547 38.988 38.487 -0.078 0.000 0.994 135 N HN -0.113 nan 8.380 nan 0.000 0.489 136 V N 1.570 121.408 119.914 -0.126 0.000 2.655 136 V HA -0.028 4.096 4.120 0.006 0.000 0.300 136 V C 0.817 176.835 176.094 -0.125 0.000 1.044 136 V CA -0.216 62.005 62.300 -0.131 0.000 1.095 136 V CB 0.986 32.715 31.823 -0.157 0.000 0.952 136 V HN 0.219 nan 8.190 nan 0.000 0.485 137 E N 4.112 124.238 120.200 -0.122 0.000 2.115 137 E HA 0.520 4.873 4.350 0.006 0.000 0.282 137 E C 0.566 177.072 176.600 -0.157 0.000 0.987 137 E CA 0.563 56.893 56.400 -0.117 0.000 0.797 137 E CB 0.601 30.243 29.700 -0.096 0.000 1.086 137 E HN 0.956 nan 8.360 nan 0.000 0.397 138 G N 2.424 111.122 108.800 -0.170 0.000 2.503 138 G HA2 -0.241 3.723 3.960 0.006 0.000 0.235 138 G HA3 -0.241 3.723 3.960 0.006 0.000 0.235 138 G C -0.301 174.399 174.900 -0.333 0.000 1.179 138 G CA -0.315 44.642 45.100 -0.239 0.000 0.944 138 G HN 1.142 nan 8.290 nan 0.000 0.580 139 V N -1.210 118.380 119.914 -0.541 0.000 2.732 139 V HA 1.042 5.166 4.120 0.006 0.000 0.310 139 V C 0.834 176.485 176.094 -0.738 0.000 1.053 139 V CA 0.792 62.583 62.300 -0.847 0.000 0.957 139 V CB 0.932 31.744 31.823 -1.684 0.000 1.018 139 V HN 2.839 nan 8.190 nan 0.000 0.452 140 G N 1.441 109.896 108.800 -0.576 0.000 2.392 140 G HA2 0.458 4.422 3.960 0.006 0.000 0.260 140 G HA3 0.458 4.422 3.960 0.006 0.000 0.260 140 G C -2.378 172.470 174.900 -0.088 0.000 1.226 140 G CA -0.435 44.589 45.100 -0.127 0.000 0.913 140 G HN 0.872 nan 8.290 nan 0.000 0.483 141 W N -0.578 120.667 121.300 -0.092 0.000 3.047 141 W HA 0.811 5.475 4.660 0.007 0.000 0.341 141 W C -0.041 176.342 176.519 -0.227 0.000 1.225 141 W CA -0.281 56.979 57.345 -0.142 0.000 1.150 141 W CB 2.013 31.410 29.460 -0.105 0.000 1.470 141 W HN 1.015 nan 8.180 nan 0.000 0.578 142 A N 2.210 124.994 122.820 -0.059 0.000 2.355 142 A HA 0.929 5.253 4.320 0.006 0.000 0.317 142 A C -1.050 176.448 177.584 -0.143 0.000 1.094 142 A CA -0.777 51.053 52.037 -0.346 0.000 0.764 142 A CB 0.704 19.171 19.000 -0.887 0.000 1.230 142 A HN 0.749 nan 8.150 nan 0.000 0.448 143 I N -0.226 120.359 120.570 0.024 0.000 2.865 143 I HA 0.777 4.951 4.170 0.006 0.000 0.302 143 I C -1.560 174.858 176.117 0.501 0.000 1.140 143 I CA -1.184 60.311 61.300 0.326 0.000 1.021 143 I CB 2.103 40.224 38.000 0.203 0.000 1.233 143 I HN 0.522 nan 8.210 nan 0.000 0.427 144 L N 6.649 128.216 121.223 0.572 0.000 2.298 144 L HA 0.765 5.109 4.340 0.006 0.000 0.284 144 L C -0.516 176.544 176.870 0.318 0.000 1.013 144 L CA -0.315 54.821 54.840 0.494 0.000 0.824 144 L CB 1.425 43.764 42.059 0.466 0.000 1.221 144 L HN 0.655 nan 8.230 nan 0.000 0.418 145 V N 2.686 122.760 119.914 0.267 0.000 3.113 145 V HA 0.597 4.720 4.120 0.006 0.000 0.316 145 V C -1.400 174.818 176.094 0.207 0.000 1.125 145 V CA -0.884 61.537 62.300 0.202 0.000 1.026 145 V CB 1.699 33.608 31.823 0.143 0.000 1.080 145 V HN 0.724 nan 8.190 nan 0.000 0.444 146 Y N 1.191 121.530 120.300 0.065 0.000 2.334 146 Y HA 0.559 5.113 4.550 0.006 0.000 0.336 146 Y C 0.121 176.029 175.900 0.013 0.000 0.960 146 Y CA -0.568 57.552 58.100 0.033 0.000 1.164 146 Y CB 1.311 39.797 38.460 0.042 0.000 1.155 146 Y HN 0.899 nan 8.280 nan 0.000 0.478 147 E N 9.195 129.126 120.200 -0.447 0.000 2.052 147 E HA 0.161 4.515 4.350 0.006 0.000 0.283 147 E C -2.021 174.308 176.600 -0.451 0.000 1.071 147 E CA -2.267 53.944 56.400 -0.314 0.000 0.851 147 E CB 1.364 30.914 29.700 -0.249 0.000 1.066 147 E HN 0.502 nan 8.360 nan 0.000 0.396 148 P HA -0.174 nan 4.420 nan 0.000 0.217 148 P C 1.594 178.865 177.300 -0.047 0.000 1.150 148 P CA 0.421 63.498 63.100 -0.039 0.000 0.832 148 P CB 0.390 32.141 31.700 0.084 0.000 0.787 149 L N 0.710 121.900 121.223 -0.056 0.000 1.978 149 L HA -0.145 4.199 4.340 0.006 0.000 0.218 149 L C 1.853 178.698 176.870 -0.042 0.000 1.075 149 L CA 2.161 56.980 54.840 -0.035 0.000 0.767 149 L CB -1.286 40.753 42.059 -0.034 0.000 0.890 149 L HN -0.113 nan 8.230 nan 0.000 0.434 150 E N -0.174 119.976 120.200 -0.082 0.000 2.501 150 E HA 0.103 4.457 4.350 0.006 0.000 0.200 150 E C -0.518 176.025 176.600 -0.095 0.000 1.016 150 E CA -0.021 56.340 56.400 -0.065 0.000 0.921 150 E CB 0.099 29.763 29.700 -0.059 0.000 1.034 150 E HN 0.519 nan 8.360 nan 0.000 0.468 151 E N 1.667 121.755 120.200 -0.186 0.000 2.811 151 E HA -0.240 4.114 4.350 0.006 0.000 0.150 151 E C -0.118 176.269 176.600 -0.355 0.000 1.823 151 E CA 0.503 56.727 56.400 -0.294 0.000 0.661 151 E CB -1.308 28.440 29.700 0.080 0.000 1.086 151 E HN 0.388 nan 8.360 nan 0.000 0.354 152 Q N 0.509 119.864 119.800 -0.743 0.000 2.578 152 Q HA 0.576 4.920 4.340 0.006 0.000 0.284 152 Q C -1.109 174.411 176.000 -0.799 0.000 0.960 152 Q CA -1.103 54.161 55.803 -0.899 0.000 0.809 152 Q CB 1.128 29.319 28.738 -0.912 0.000 1.462 152 Q HN 0.245 nan 8.270 nan 0.000 0.392 153 L N 1.883 122.591 121.223 -0.858 0.000 2.380 153 L HA 0.506 4.850 4.340 0.006 0.000 0.273 153 L C -0.528 176.279 176.870 -0.104 0.000 1.138 153 L CA -0.314 54.424 54.840 -0.170 0.000 0.832 153 L CB 0.521 42.731 42.059 0.252 0.000 1.124 153 L HN 0.521 nan 8.230 nan 0.000 0.454 154 L N 4.249 125.542 121.223 0.117 0.000 2.434 154 L HA 0.542 4.886 4.340 0.006 0.000 0.260 154 L C -0.759 176.302 176.870 0.317 0.000 0.983 154 L CA -0.542 54.400 54.840 0.170 0.000 0.820 154 L CB 2.860 44.937 42.059 0.031 0.000 1.361 154 L HN 0.471 nan 8.230 nan 0.000 0.410 155 I N 3.175 123.961 120.570 0.360 0.000 2.412 155 I HA 0.496 4.670 4.170 0.006 0.000 0.296 155 I C -0.734 175.485 176.117 0.169 0.000 0.987 155 I CA -0.457 61.047 61.300 0.341 0.000 1.180 155 I CB 1.697 39.929 38.000 0.387 0.000 1.340 155 I HN 0.318 nan 8.210 nan 0.000 0.455 156 L N 5.680 126.970 121.223 0.113 0.000 2.388 156 L HA 0.456 4.800 4.340 0.006 0.000 0.264 156 L C -0.563 176.292 176.870 -0.025 0.000 0.998 156 L CA -0.728 54.135 54.840 0.037 0.000 0.817 156 L CB 2.233 44.316 42.059 0.041 0.000 1.338 156 L HN 0.524 nan 8.230 nan 0.000 0.414 157 Q N 2.697 122.465 119.800 -0.053 0.000 2.274 157 Q HA 0.492 4.835 4.340 0.006 0.000 0.256 157 Q C -1.091 174.854 176.000 -0.092 0.000 0.927 157 Q CA -0.583 55.170 55.803 -0.083 0.000 0.939 157 Q CB 1.863 30.550 28.738 -0.084 0.000 1.201 157 Q HN 0.319 nan 8.270 nan 0.000 0.426 158 I N 2.838 123.360 120.570 -0.080 0.000 2.433 158 I HA 0.319 4.493 4.170 0.006 0.000 0.292 158 I C -0.015 176.086 176.117 -0.026 0.000 1.001 158 I CA -0.431 60.799 61.300 -0.116 0.000 1.119 158 I CB 1.727 39.620 38.000 -0.178 0.000 1.289 158 I HN 0.585 nan 8.210 nan 0.000 0.438 159 E N 5.658 125.824 120.200 -0.056 0.000 2.204 159 E HA 0.399 4.752 4.350 0.006 0.000 0.276 159 E C -0.149 176.444 176.600 -0.011 0.000 0.974 159 E CA -0.567 55.791 56.400 -0.071 0.000 0.815 159 E CB 1.783 31.423 29.700 -0.100 0.000 1.119 159 E HN 0.405 nan 8.360 nan 0.000 0.393 160 K N 0.458 120.808 120.400 -0.082 0.000 1.791 160 K HA -0.342 3.982 4.320 0.006 0.000 0.140 160 K C 0.756 177.572 176.600 0.359 0.000 1.312 160 K CA 1.922 58.242 56.287 0.056 0.000 0.382 160 K CB -0.718 31.873 32.500 0.152 0.000 0.635 160 K HN 0.752 nan 8.250 nan 0.000 0.838 161 H N -0.079 119.230 119.070 0.398 0.000 3.205 161 H HA 0.106 4.666 4.556 0.006 0.000 0.252 161 H C 0.995 176.348 175.328 0.040 0.000 1.015 161 H CA 0.351 56.490 56.048 0.153 0.000 1.192 161 H CB 0.249 29.873 29.762 -0.230 0.000 1.474 161 H HN 0.475 nan 8.280 nan 0.000 0.484 162 N N 0.945 119.757 118.700 0.187 0.000 2.200 162 N HA 0.091 4.835 4.740 0.006 0.000 0.224 162 N C -0.183 175.377 175.510 0.083 0.000 1.179 162 N CA 0.002 53.154 53.050 0.170 0.000 0.877 162 N CB 0.587 39.180 38.487 0.176 0.000 1.072 162 N HN 0.220 nan 8.380 nan 0.000 0.519 166 A N 1.445 124.350 122.820 0.141 0.000 2.276 166 A HA 0.663 4.986 4.320 0.006 0.000 0.300 166 A C 0.479 178.091 177.584 0.047 0.000 1.235 166 A CA 0.098 52.175 52.037 0.067 0.000 0.867 166 A CB 0.144 19.169 19.000 0.042 0.000 1.137 166 A HN 0.755 nan 8.150 nan 0.000 0.527 167 A N 3.269 126.109 122.820 0.033 0.000 2.567 167 A HA 0.383 4.707 4.320 0.006 0.000 0.240 167 A C 0.811 178.402 177.584 0.010 0.000 1.053 167 A CA 0.888 52.937 52.037 0.018 0.000 0.755 167 A CB -0.270 18.740 19.000 0.017 0.000 0.978 167 A HN 1.095 nan 8.150 nan 0.000 0.507 168 D N -1.037 119.366 120.400 0.005 0.000 2.554 168 D HA -0.206 4.438 4.640 0.006 0.000 0.178 168 D C 0.592 176.904 176.300 0.019 0.000 1.054 168 D CA 2.080 56.086 54.000 0.010 0.000 1.052 168 D CB -1.901 38.908 40.800 0.015 0.000 1.112 168 D HN 1.308 nan 8.370 nan 0.000 0.448 169 A N 0.645 123.476 122.820 0.018 0.000 2.483 169 A HA 0.325 4.649 4.320 0.006 0.000 0.238 169 A C 0.546 178.158 177.584 0.047 0.000 1.070 169 A CA 0.314 52.372 52.037 0.036 0.000 0.770 169 A CB 0.432 19.452 19.000 0.032 0.000 1.008 169 A HN 0.026 nan 8.150 nan 0.000 0.497 170 Q N 1.324 121.183 119.800 0.098 0.000 2.303 170 Q HA 0.346 4.690 4.340 0.006 0.000 0.257 170 Q C -0.596 175.464 176.000 0.101 0.000 0.941 170 Q CA -0.428 55.428 55.803 0.088 0.000 0.931 170 Q CB 1.458 30.265 28.738 0.115 0.000 1.215 170 Q HN 0.454 nan 8.270 nan 0.000 0.437 171 V N 5.252 125.196 119.914 0.051 0.000 2.470 171 V HA 0.027 4.151 4.120 0.006 0.000 0.276 171 V C 1.457 177.603 176.094 0.086 0.000 1.040 171 V CA 0.355 62.697 62.300 0.069 0.000 1.008 171 V CB 0.134 31.956 31.823 -0.003 0.000 0.990 171 V HN 0.717 nan 8.190 nan 0.000 0.477 172 L N 4.705 126.010 121.223 0.137 0.000 2.388 172 L HA 0.357 4.700 4.340 0.006 0.000 0.209 172 L C 0.194 177.139 176.870 0.126 0.000 1.061 172 L CA 0.588 55.504 54.840 0.128 0.000 0.834 172 L CB 0.218 42.373 42.059 0.161 0.000 1.029 172 L HN 0.451 nan 8.230 nan 0.000 0.473 173 L N 0.069 121.400 121.223 0.181 0.000 2.455 173 L HA 0.801 5.145 4.340 0.006 0.000 0.264 173 L C -1.241 175.834 176.870 0.341 0.000 0.968 173 L CA -0.482 54.477 54.840 0.197 0.000 0.827 173 L CB 1.859 43.985 42.059 0.112 0.000 1.317 173 L HN -0.067 nan 8.230 nan 0.000 0.407 174 A N 4.231 127.290 122.820 0.399 0.000 2.393 174 A HA 0.819 5.143 4.320 0.006 0.000 0.306 174 A C -2.095 175.847 177.584 0.597 0.000 1.050 174 A CA -0.454 51.870 52.037 0.478 0.000 0.724 174 A CB 1.603 20.779 19.000 0.293 0.000 1.248 174 A HN 0.788 nan 8.150 nan 0.000 0.424 175 L N 1.975 123.407 121.223 0.349 0.000 2.406 175 L HA 0.507 4.851 4.340 0.006 0.000 0.270 175 L C -1.056 175.599 176.870 -0.358 0.000 0.982 175 L CA -0.289 54.447 54.840 -0.172 0.000 0.843 175 L CB 1.641 43.171 42.059 -0.881 0.000 1.225 175 L HN 0.689 nan 8.230 nan 0.000 0.412 176 D N 3.615 123.467 120.400 -0.912 0.000 2.343 176 D HA 0.213 4.857 4.640 0.006 0.000 0.255 176 D C 0.442 176.409 176.300 -0.555 0.000 1.187 176 D CA 0.095 53.196 54.000 -1.497 0.000 0.875 176 D CB 1.312 40.890 40.800 -2.037 0.000 1.136 176 D HN 0.418 nan 8.370 nan 0.000 0.469 177 V N 1.787 121.440 119.914 -0.436 0.000 2.940 177 V HA 0.373 4.497 4.120 0.006 0.000 0.366 177 V C -0.001 176.071 176.094 -0.037 0.000 1.353 177 V CA -1.100 61.152 62.300 -0.081 0.000 1.232 177 V CB -1.092 30.654 31.823 -0.129 0.000 1.278 177 V HN 0.276 nan 8.190 nan 0.000 0.546 178 W N 1.362 122.384 121.300 -0.465 0.000 2.218 178 W HA 0.409 5.073 4.660 0.006 0.000 0.326 178 W C 1.532 177.677 176.519 -0.624 0.000 1.276 178 W CA -0.112 56.890 57.345 -0.572 0.000 1.210 178 W CB 0.712 29.613 29.460 -0.931 0.000 1.143 178 W HN 0.275 nan 8.180 nan 0.000 0.563 179 E N 0.541 120.494 120.200 -0.412 0.000 2.160 179 E HA -0.294 4.060 4.350 0.006 0.000 0.195 179 E C 1.766 177.993 176.600 -0.621 0.000 0.991 179 E CA 1.643 57.626 56.400 -0.694 0.000 0.810 179 E CB -0.248 29.209 29.700 -0.406 0.000 0.742 179 E HN 0.673 nan 8.360 nan 0.000 0.466 180 H N -1.140 117.708 119.070 -0.370 0.000 2.563 180 H HA 0.252 4.812 4.556 0.006 0.000 0.272 180 H C 1.636 176.635 175.328 -0.548 0.000 1.005 180 H CA 0.421 56.211 56.048 -0.431 0.000 1.171 180 H CB 0.144 29.504 29.762 -0.670 0.000 1.351 180 H HN 0.105 nan 8.280 nan 0.000 0.602 181 A N 0.815 123.415 122.820 -0.367 0.000 2.132 181 A HA 0.019 4.343 4.320 0.006 0.000 0.213 181 A C 1.311 178.736 177.584 -0.265 0.000 1.154 181 A CA 0.576 52.413 52.037 -0.334 0.000 0.753 181 A CB -0.337 18.524 19.000 -0.231 0.000 0.826 181 A HN 0.734 nan 8.150 nan 0.000 0.469 182 Y N -7.390 112.697 120.300 -0.355 0.000 2.532 182 Y HA 0.310 4.864 4.550 0.006 0.000 0.282 182 Y C 1.452 177.369 175.900 0.029 0.000 1.013 182 Y CA -0.529 57.382 58.100 -0.314 0.000 1.159 182 Y CB -0.298 37.550 38.460 -1.019 0.000 1.393 182 Y HN -0.017 nan 8.280 nan 0.000 0.580 183 Y N 1.989 122.008 120.300 -0.468 0.000 2.165 183 Y HA -0.177 4.377 4.550 0.006 0.000 0.286 183 Y C 2.004 177.902 175.900 -0.004 0.000 1.155 183 Y CA 2.304 60.287 58.100 -0.194 0.000 1.164 183 Y CB -0.171 38.106 38.460 -0.305 0.000 0.978 183 Y HN 0.233 nan 8.280 nan 0.000 0.513 184 L N -0.178 121.144 121.223 0.165 0.000 2.353 184 L HA -0.235 4.109 4.340 0.006 0.000 0.220 184 L C 2.289 179.200 176.870 0.068 0.000 1.133 184 L CA 1.641 56.559 54.840 0.129 0.000 0.798 184 L CB -0.284 41.841 42.059 0.110 0.000 0.922 184 L HN 0.391 nan 8.230 nan 0.000 0.445 185 Q N -1.631 118.213 119.800 0.073 0.000 2.532 185 Q HA -0.029 4.315 4.340 0.006 0.000 0.247 185 Q C 1.377 177.279 176.000 -0.164 0.000 0.872 185 Q CA 0.216 55.991 55.803 -0.047 0.000 0.963 185 Q CB 0.314 29.021 28.738 -0.052 0.000 1.159 185 Q HN 0.415 nan 8.270 nan 0.000 0.598 186 Y N 0.628 120.952 120.300 0.041 0.000 2.458 186 Y HA 0.253 4.807 4.550 0.006 0.000 0.256 186 Y C 0.349 176.174 175.900 -0.126 0.000 1.159 186 Y CA -0.174 57.945 58.100 0.032 0.000 1.261 186 Y CB 0.649 39.200 38.460 0.150 0.000 1.119 186 Y HN 0.001 nan 8.280 nan 0.000 0.524 187 K N 0.249 120.487 120.400 -0.270 0.000 1.882 187 K HA -0.318 4.006 4.320 0.006 0.000 0.199 187 K C 0.966 177.031 176.600 -0.892 0.000 1.562 187 K CA 1.707 57.445 56.287 -0.915 0.000 0.515 187 K CB -1.392 30.871 32.500 -0.396 0.000 0.682 187 K HN 0.421 nan 8.250 nan 0.000 0.843 188 N N 1.418 119.849 118.700 -0.449 0.000 2.550 188 N HA -0.111 4.633 4.740 0.006 0.000 0.186 188 N C -0.087 175.471 175.510 0.079 0.000 1.110 188 N CA 1.047 54.099 53.050 0.002 0.000 0.912 188 N CB -0.126 38.413 38.487 0.086 0.000 0.968 188 N HN 0.448 nan 8.380 nan 0.000 0.448 189 D N 1.767 122.196 120.400 0.049 0.000 2.600 189 D HA 0.034 4.678 4.640 0.006 0.000 0.226 189 D C 1.208 177.475 176.300 -0.054 0.000 1.119 189 D CA -0.222 53.807 54.000 0.049 0.000 1.051 189 D CB 0.042 40.904 40.800 0.104 0.000 1.106 189 D HN 0.225 nan 8.370 nan 0.000 0.491 190 R N 1.409 121.789 120.500 -0.201 0.000 2.096 190 R HA -0.111 4.233 4.340 0.006 0.000 0.235 190 R C 1.887 177.990 176.300 -0.328 0.000 1.127 190 R CA 1.484 57.225 56.100 -0.598 0.000 0.968 190 R CB -0.234 29.785 30.300 -0.468 0.000 0.861 190 R HN 0.394 nan 8.270 nan 0.000 0.440 191 G N -0.124 108.578 108.800 -0.162 0.000 2.491 191 G HA2 -0.280 3.684 3.960 0.006 0.000 0.218 191 G HA3 -0.280 3.684 3.960 0.006 0.000 0.218 191 G C 1.429 176.287 174.900 -0.069 0.000 1.180 191 G CA 1.056 46.098 45.100 -0.097 0.000 0.774 191 G HN 0.373 nan 8.290 nan 0.000 0.562 192 S N -0.232 115.460 115.700 -0.013 0.000 2.383 192 S HA -0.110 4.363 4.470 0.006 0.000 0.227 192 S C 1.942 176.495 174.600 -0.078 0.000 1.026 192 S CA 1.183 59.431 58.200 0.081 0.000 0.981 192 S CB -0.415 62.944 63.200 0.264 0.000 0.818 192 S HN 0.556 nan 8.310 nan 0.000 0.472 193 Y N 2.858 122.771 120.300 -0.646 0.000 2.128 193 Y HA -0.174 4.379 4.550 0.006 0.000 0.284 193 Y C 2.125 177.795 175.900 -0.384 0.000 1.154 193 Y CA 1.093 58.522 58.100 -1.118 0.000 1.149 193 Y CB -0.901 36.834 38.460 -1.208 0.000 0.976 193 Y HN 0.024 nan 8.280 nan 0.000 0.505 194 V N 1.040 120.594 119.914 -0.600 0.000 2.255 194 V HA -0.322 3.802 4.120 0.006 0.000 0.247 194 V C 2.174 178.271 176.094 0.006 0.000 1.051 194 V CA 2.322 64.342 62.300 -0.466 0.000 1.018 194 V CB -0.815 30.857 31.823 -0.253 0.000 0.641 194 V HN 0.368 nan 8.190 nan 0.000 0.445 195 D N 0.096 120.561 120.400 0.107 0.000 2.123 195 D HA -0.166 4.478 4.640 0.006 0.000 0.196 195 D C 2.038 178.525 176.300 0.313 0.000 0.992 195 D CA 1.373 55.544 54.000 0.285 0.000 0.833 195 D CB -0.460 40.430 40.800 0.150 0.000 0.954 195 D HN 0.328 nan 8.370 nan 0.000 0.455 196 N N -0.693 118.123 118.700 0.193 0.000 2.396 196 N HA -0.089 4.655 4.740 0.006 0.000 0.180 196 N C 1.298 176.872 175.510 0.108 0.000 1.028 196 N CA 0.252 53.430 53.050 0.213 0.000 0.893 196 N CB -0.229 38.520 38.487 0.437 0.000 0.967 196 N HN 0.340 nan 8.380 nan 0.000 0.440 197 W N -0.287 120.907 121.300 -0.176 0.000 2.425 197 W HA -0.075 4.588 4.660 0.006 0.000 0.277 197 W C 0.974 177.315 176.519 -0.296 0.000 1.231 197 W CA 0.661 57.829 57.345 -0.294 0.000 1.248 197 W CB -0.522 28.598 29.460 -0.566 0.000 1.117 197 W HN 0.073 nan 8.180 nan 0.000 0.568 198 W N 0.746 121.940 121.300 -0.175 0.000 2.392 198 W HA -0.115 4.549 4.660 0.006 0.000 0.279 198 W C 1.788 178.069 176.519 -0.397 0.000 1.225 198 W CA 1.618 58.753 57.345 -0.350 0.000 1.233 198 W CB -1.090 28.368 29.460 -0.003 0.000 1.122 198 W HN -0.079 nan 8.180 nan 0.000 0.561 199 N N -0.212 118.339 118.700 -0.249 0.000 2.609 199 N HA -0.075 4.668 4.740 0.006 0.000 0.190 199 N C 1.077 176.332 175.510 -0.426 0.000 1.157 199 N CA 1.097 53.890 53.050 -0.428 0.000 0.918 199 N CB -0.026 37.844 38.487 -1.027 0.000 0.978 199 N HN 0.133 nan 8.380 nan 0.000 0.448 200 V N -4.782 114.843 119.914 -0.483 0.000 3.392 200 V HA 0.267 4.391 4.120 0.006 0.000 0.294 200 V C 0.253 176.000 176.094 -0.577 0.000 1.561 200 V CA -0.461 61.585 62.300 -0.422 0.000 1.056 200 V CB -0.181 31.461 31.823 -0.301 0.000 0.882 200 V HN -0.223 nan 8.190 nan 0.000 0.440 201 V N 3.125 122.533 119.914 -0.842 0.000 2.540 201 V HA 0.035 4.158 4.120 0.006 0.000 0.297 201 V C 0.894 176.503 176.094 -0.808 0.000 1.024 201 V CA 0.802 62.468 62.300 -1.058 0.000 1.105 201 V CB 0.279 31.193 31.823 -1.514 0.000 0.938 201 V HN 0.743 nan 8.190 nan 0.000 0.482 202 N N 4.111 122.466 118.700 -0.576 0.000 2.807 202 N HA 0.077 4.821 4.740 0.006 0.000 0.259 202 N C 0.704 176.048 175.510 -0.278 0.000 1.149 202 N CA -0.442 52.424 53.050 -0.307 0.000 1.042 202 N CB 0.176 38.574 38.487 -0.148 0.000 1.367 202 N HN 0.764 nan 8.380 nan 0.000 0.516 203 W N 1.575 122.821 121.300 -0.089 0.000 2.341 203 W HA -0.154 4.510 4.660 0.006 0.000 0.283 203 W C 1.598 178.082 176.519 -0.058 0.000 1.215 203 W CA 0.025 57.322 57.345 -0.080 0.000 1.211 203 W CB 0.170 29.566 29.460 -0.106 0.000 1.131 203 W HN 0.509 nan 8.180 nan 0.000 0.552 204 D N -0.240 120.240 120.400 0.133 0.000 2.144 204 D HA -0.189 4.455 4.640 0.006 0.000 0.200 204 D C 1.475 177.806 176.300 0.051 0.000 0.978 204 D CA 1.779 55.827 54.000 0.079 0.000 0.833 204 D CB -0.644 40.184 40.800 0.048 0.000 0.961 204 D HN 0.246 nan 8.370 nan 0.000 0.470 205 D N 0.211 120.625 120.400 0.022 0.000 2.117 205 D HA -0.121 4.522 4.640 0.006 0.000 0.198 205 D C 2.023 178.338 176.300 0.024 0.000 0.982 205 D CA 0.727 54.734 54.000 0.012 0.000 0.828 205 D CB 0.206 41.000 40.800 -0.011 0.000 0.967 205 D HN -0.083 nan 8.370 nan 0.000 0.464 206 V N 0.168 120.101 119.914 0.031 0.000 2.427 206 V HA -0.169 3.955 4.120 0.006 0.000 0.248 206 V C 2.339 178.494 176.094 0.101 0.000 1.051 206 V CA 1.889 64.234 62.300 0.075 0.000 1.048 206 V CB -0.622 31.279 31.823 0.130 0.000 0.666 206 V HN 0.245 nan 8.190 nan 0.000 0.456 207 E N 0.715 120.980 120.200 0.108 0.000 2.047 207 E HA -0.198 4.156 4.350 0.006 0.000 0.191 207 E C 2.377 178.997 176.600 0.032 0.000 0.987 207 E CA 1.359 57.800 56.400 0.069 0.000 0.799 207 E CB -0.235 29.500 29.700 0.059 0.000 0.752 207 E HN 0.424 nan 8.360 nan 0.000 0.449 208 R N -0.172 120.345 120.500 0.028 0.000 2.159 208 R HA -0.095 4.248 4.340 0.006 0.000 0.237 208 R C 2.435 178.738 176.300 0.006 0.000 1.131 208 R CA 1.510 57.617 56.100 0.013 0.000 0.982 208 R CB -0.149 30.159 30.300 0.014 0.000 0.868 208 R HN 0.164 nan 8.270 nan 0.000 0.453 209 R N -0.162 120.347 120.500 0.016 0.000 2.080 209 R HA -0.039 4.305 4.340 0.006 0.000 0.222 209 R C 2.194 178.488 176.300 -0.011 0.000 1.107 209 R CA 0.576 56.682 56.100 0.012 0.000 0.980 209 R CB -0.326 29.994 30.300 0.032 0.000 0.879 209 R HN 0.066 nan 8.270 nan 0.000 0.439 210 L N 1.383 122.603 121.223 -0.006 0.000 2.083 210 L HA -0.167 4.176 4.340 0.006 0.000 0.209 210 L C 2.030 178.824 176.870 -0.127 0.000 1.083 210 L CA 1.801 56.605 54.840 -0.060 0.000 0.752 210 L CB -0.401 41.655 42.059 -0.006 0.000 0.899 210 L HN 0.100 nan 8.230 nan 0.000 0.433 211 Q N 0.086 119.844 119.800 -0.070 0.000 2.084 211 Q HA -0.211 4.133 4.340 0.006 0.000 0.202 211 Q C 2.213 178.164 176.000 -0.081 0.000 0.978 211 Q CA 1.714 57.475 55.803 -0.070 0.000 0.844 211 Q CB -0.285 28.432 28.738 -0.035 0.000 0.898 211 Q HN 0.603 nan 8.270 nan 0.000 0.426 212 K N 0.362 120.725 120.400 -0.062 0.000 2.025 212 K HA -0.039 4.285 4.320 0.006 0.000 0.207 212 K C 2.151 178.703 176.600 -0.080 0.000 1.049 212 K CA 1.087 57.345 56.287 -0.050 0.000 0.933 212 K CB -0.208 32.277 32.500 -0.025 0.000 0.714 212 K HN 0.122 nan 8.250 nan 0.000 0.438 213 A N 1.876 124.621 122.820 -0.125 0.000 1.908 213 A HA -0.160 4.163 4.320 0.006 0.000 0.218 213 A C 2.179 179.538 177.584 -0.375 0.000 1.181 213 A CA 1.376 53.291 52.037 -0.204 0.000 0.627 213 A CB -0.783 18.053 19.000 -0.272 0.000 0.818 213 A HN 0.179 nan 8.150 nan 0.000 0.445 214 L N -0.172 120.796 121.223 -0.425 0.000 2.191 214 L HA -0.150 4.193 4.340 0.006 0.000 0.212 214 L C 1.004 177.799 176.870 -0.125 0.000 1.103 214 L CA 0.868 55.507 54.840 -0.334 0.000 0.769 214 L CB -0.446 41.482 42.059 -0.218 0.000 0.908 214 L HN 0.389 nan 8.230 nan 0.000 0.438 215 N N 0.426 119.074 118.700 -0.087 0.000 2.322 215 N HA 0.082 4.826 4.740 0.006 0.000 0.216 215 N C 1.102 176.608 175.510 -0.007 0.000 1.144 215 N CA 0.830 53.861 53.050 -0.032 0.000 0.830 215 N CB 0.634 39.106 38.487 -0.026 0.000 1.034 215 N HN 0.335 nan 8.380 nan 0.000 0.484 216 G N 0.979 109.782 108.800 0.005 0.000 2.198 216 G HA2 -0.292 3.672 3.960 0.006 0.000 0.260 216 G HA3 -0.292 3.672 3.960 0.006 0.000 0.260 216 G C -0.079 174.839 174.900 0.030 0.000 1.025 216 G CA 0.264 45.388 45.100 0.040 0.000 0.769 216 G HN 0.424 nan 8.290 nan 0.000 0.507 217 Q N -1.330 118.477 119.800 0.013 0.000 2.306 217 Q HA 0.700 5.044 4.340 0.006 0.000 0.269 217 Q C 0.395 176.406 176.000 0.019 0.000 1.053 217 Q CA -1.152 54.658 55.803 0.013 0.000 0.879 217 Q CB 1.744 30.483 28.738 0.000 0.000 1.344 217 Q HN 0.330 nan 8.270 nan 0.000 0.464 218 I N 1.437 122.017 120.570 0.017 0.000 2.471 218 I HA 0.083 4.256 4.170 0.006 0.000 0.286 218 I C 0.343 176.466 176.117 0.010 0.000 1.079 218 I CA -0.035 61.275 61.300 0.017 0.000 1.398 218 I CB 0.995 39.003 38.000 0.014 0.000 1.403 218 I HN 0.698 nan 8.210 nan 0.000 0.530 219 A N 8.363 131.190 122.820 0.011 0.000 2.958 219 A HA 0.431 4.755 4.320 0.006 0.000 0.247 219 A C 0.127 177.713 177.584 0.003 0.000 1.679 219 A CA 0.187 52.229 52.037 0.007 0.000 1.345 219 A CB -0.711 18.299 19.000 0.017 0.000 1.013 219 A HN 0.647 nan 8.150 nan 0.000 0.641 220 L N -1.447 119.777 121.223 0.003 0.000 2.183 220 L HA 0.489 4.833 4.340 0.006 0.000 0.253 220 L C -0.162 176.714 176.870 0.010 0.000 1.048 220 L CA -1.482 53.360 54.840 0.004 0.000 0.890 220 L CB 1.143 43.204 42.059 0.002 0.000 1.476 220 L HN 0.376 nan 8.230 nan 0.000 0.455 221 K N 2.388 122.797 120.400 0.015 0.000 4.868 221 K HA -0.163 4.161 4.320 0.006 0.000 0.314 221 K C -1.102 175.505 176.600 0.012 0.000 0.932 221 K CA 0.054 56.350 56.287 0.016 0.000 0.998 221 K CB -0.986 31.523 32.500 0.015 0.000 1.704 221 K HN 0.418 nan 8.250 nan 0.000 0.426 222 L N 0.000 121.231 121.223 0.013 0.000 2.949 222 L HA 0.000 4.344 4.340 0.006 0.000 0.249 222 L CA 0.000 54.846 54.840 0.011 0.000 0.813 222 L CB 0.000 42.064 42.059 0.008 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502