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 1hg3_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKLKEPIIAI NFKTYIEATG KRALEIAKAA EKVYKETGVT IVVAPQLVDL DATA SEQUENCE RMIAESVEIP VFAQHIDPIK PGSHTGHVLP EAVKEAGAVG TLLNHSENRM DATA SEQUENCE ILADLEAAIR RAEEVGLMTM VCSNNPAVSA AVAALNPDYV AVEPPELIGT DATA SEQUENCE GIPVSKAKPE VITNTVELVK KVNPEVKVLC GAGISTGEDV KKAIELGTVG DATA SEQUENCE VLLASGVTKA KDPEKAIWDL VSGI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 K N -0.199 120.248 120.400 0.077 0.000 2.536 3 K HA 0.668 4.988 4.320 0.000 0.000 0.269 3 K C -1.417 175.285 176.600 0.170 0.000 0.965 3 K CA -0.457 55.916 56.287 0.143 0.000 0.860 3 K CB 1.779 34.327 32.500 0.081 0.000 1.423 3 K HN 0.641 nan 8.250 nan 0.000 0.438 4 L N 0.935 122.310 121.223 0.253 0.000 2.375 4 L HA 0.439 4.779 4.340 0.000 0.000 0.268 4 L C 0.644 177.572 176.870 0.097 0.000 1.058 4 L CA -0.857 54.062 54.840 0.132 0.000 0.803 4 L CB 0.853 42.941 42.059 0.050 0.000 1.212 4 L HN 0.418 nan 8.230 nan 0.000 0.451 5 K N 2.027 122.454 120.400 0.045 0.000 2.307 5 K HA -0.032 4.288 4.320 0.000 0.000 0.285 5 K C 0.724 177.346 176.600 0.037 0.000 1.073 5 K CA -0.201 56.113 56.287 0.046 0.000 0.996 5 K CB 0.412 32.938 32.500 0.044 0.000 0.994 5 K HN 0.510 nan 8.250 nan 0.000 0.452 6 E N 2.561 122.796 120.200 0.059 0.000 2.786 6 E HA -0.240 4.110 4.350 0.000 0.000 0.237 6 E C -1.567 175.044 176.600 0.020 0.000 0.950 6 E CA 1.656 58.090 56.400 0.057 0.000 1.380 6 E CB -1.990 27.743 29.700 0.054 0.000 1.351 6 E HN 0.641 nan 8.360 nan 0.000 0.484 7 P HA 0.032 nan 4.420 nan 0.000 0.259 7 P C -0.435 176.842 177.300 -0.038 0.000 1.211 7 P CA 0.735 63.832 63.100 -0.006 0.000 0.810 7 P CB -0.147 31.557 31.700 0.007 0.000 0.815 8 I N 4.615 125.141 120.570 -0.073 0.000 2.441 8 I HA 0.403 4.573 4.170 0.000 0.000 0.295 8 I C 0.073 176.107 176.117 -0.137 0.000 0.994 8 I CA -0.756 60.461 61.300 -0.138 0.000 1.144 8 I CB 1.839 39.697 38.000 -0.236 0.000 1.314 8 I HN 0.073 nan 8.210 nan 0.000 0.445 9 I N 5.375 125.854 120.570 -0.152 0.000 2.437 9 I HA 0.414 4.584 4.170 0.000 0.000 0.279 9 I C 0.013 176.021 176.117 -0.182 0.000 1.028 9 I CA -0.413 60.806 61.300 -0.135 0.000 1.142 9 I CB 1.363 39.299 38.000 -0.107 0.000 1.266 9 I HN 0.575 nan 8.210 nan 0.000 0.461 10 A N 8.131 130.833 122.820 -0.196 0.000 2.258 10 A HA 0.737 5.057 4.320 0.000 0.000 0.316 10 A C -0.225 177.279 177.584 -0.134 0.000 1.279 10 A CA -0.439 51.452 52.037 -0.243 0.000 0.876 10 A CB 0.436 19.235 19.000 -0.336 0.000 1.170 10 A HN 0.632 nan 8.150 nan 0.000 0.520 11 I N 2.913 123.428 120.570 -0.093 0.000 2.304 11 I HA 0.136 4.306 4.170 0.000 0.000 0.291 11 I C 0.094 176.257 176.117 0.078 0.000 1.018 11 I CA -0.522 60.800 61.300 0.036 0.000 1.260 11 I CB 1.121 39.211 38.000 0.150 0.000 1.390 11 I HN 0.638 nan 8.210 nan 0.000 0.475 12 N N 6.446 125.211 118.700 0.109 0.000 2.437 12 N HA 0.160 4.900 4.740 0.000 0.000 0.243 12 N C 0.422 176.120 175.510 0.313 0.000 1.041 12 N CA -0.206 52.915 53.050 0.119 0.000 0.940 12 N CB 0.448 38.969 38.487 0.058 0.000 1.133 12 N HN 0.293 nan 8.380 nan 0.000 0.506 13 F N 3.240 123.209 119.950 0.031 0.000 2.451 13 F HA -0.001 4.526 4.527 0.000 0.000 0.299 13 F C 1.655 177.562 175.800 0.178 0.000 1.101 13 F CA 0.274 58.325 58.000 0.085 0.000 1.436 13 F CB -0.557 38.473 39.000 0.051 0.000 1.074 13 F HN 0.516 nan 8.300 nan 0.000 0.553 14 K N -0.873 119.682 120.400 0.258 0.000 1.699 14 K HA -0.356 3.964 4.320 0.000 0.000 0.127 14 K C 0.970 177.592 176.600 0.037 0.000 1.157 14 K CA 1.875 58.204 56.287 0.070 0.000 0.341 14 K CB -1.627 30.886 32.500 0.022 0.000 0.645 14 K HN 0.149 nan 8.250 nan 0.000 0.848 15 T N 0.132 114.621 114.554 -0.108 0.000 3.399 15 T HA 0.298 4.648 4.350 0.000 0.000 0.305 15 T C -1.163 173.473 174.700 -0.107 0.000 0.983 15 T CA -0.235 61.811 62.100 -0.090 0.000 0.967 15 T CB -0.031 68.760 68.868 -0.129 0.000 1.186 15 T HN 0.262 nan 8.240 nan 0.000 0.504 16 Y N 0.746 121.047 120.300 0.001 0.000 2.511 16 Y HA 0.171 4.721 4.550 0.000 0.000 0.332 16 Y C 1.503 177.388 175.900 -0.026 0.000 1.177 16 Y CA -0.555 57.533 58.100 -0.020 0.000 1.422 16 Y CB 0.343 38.777 38.460 -0.043 0.000 1.271 16 Y HN 0.116 nan 8.280 nan 0.000 0.550 17 I N 1.956 122.603 120.570 0.127 0.000 2.454 17 I HA -0.221 3.949 4.170 0.000 0.000 0.254 17 I C 1.563 177.705 176.117 0.042 0.000 1.156 17 I CA 1.497 62.835 61.300 0.063 0.000 1.433 17 I CB -0.225 37.800 38.000 0.042 0.000 1.082 17 I HN 0.678 nan 8.210 nan 0.000 0.432 18 E N 0.521 120.745 120.200 0.041 0.000 2.347 18 E HA 0.088 4.438 4.350 0.000 0.000 0.196 18 E C 1.178 177.716 176.600 -0.102 0.000 1.008 18 E CA 0.926 57.302 56.400 -0.039 0.000 0.852 18 E CB -0.173 29.477 29.700 -0.083 0.000 0.783 18 E HN 0.494 nan 8.360 nan 0.000 0.505 19 A N 0.576 123.354 122.820 -0.070 0.000 2.855 19 A HA 0.322 4.642 4.320 0.000 0.000 0.301 19 A C -0.178 177.425 177.584 0.032 0.000 1.076 19 A CA -0.433 51.498 52.037 -0.177 0.000 1.004 19 A CB 0.197 18.995 19.000 -0.336 0.000 1.152 19 A HN -0.017 nan 8.150 nan 0.000 0.531 20 T N -0.520 114.056 114.554 0.036 0.000 2.885 20 T HA 0.594 4.944 4.350 0.000 0.000 0.285 20 T C 1.273 176.008 174.700 0.058 0.000 1.019 20 T CA 0.392 62.533 62.100 0.068 0.000 1.010 20 T CB 1.601 70.498 68.868 0.048 0.000 1.022 20 T HN 1.312 nan 8.240 nan 0.000 0.466 21 G N 2.742 111.583 108.800 0.069 0.000 2.698 21 G HA2 -0.393 3.567 3.960 0.000 0.000 0.346 21 G HA3 -0.393 3.567 3.960 0.000 0.000 0.346 21 G C 1.182 176.114 174.900 0.053 0.000 1.287 21 G CA 1.286 46.420 45.100 0.056 0.000 0.990 21 G HN 0.748 nan 8.290 nan 0.000 0.545 22 K N 0.306 120.728 120.400 0.036 0.000 2.103 22 K HA -0.088 4.232 4.320 0.000 0.000 0.207 22 K C 2.826 179.439 176.600 0.022 0.000 1.048 22 K CA 1.611 57.916 56.287 0.030 0.000 0.930 22 K CB -0.189 32.323 32.500 0.021 0.000 0.716 22 K HN 0.441 nan 8.250 nan 0.000 0.444 23 R N 0.185 120.690 120.500 0.009 0.000 2.148 23 R HA -0.036 4.304 4.340 0.000 0.000 0.227 23 R C 2.311 178.585 176.300 -0.044 0.000 1.103 23 R CA 0.938 57.026 56.100 -0.020 0.000 0.983 23 R CB -0.206 30.076 30.300 -0.030 0.000 0.874 23 R HN 0.172 nan 8.270 nan 0.000 0.451 24 A N 1.317 124.139 122.820 0.004 0.000 1.897 24 A HA -0.124 4.196 4.320 0.000 0.000 0.215 24 A C 2.046 179.719 177.584 0.149 0.000 1.181 24 A CA 0.829 52.899 52.037 0.056 0.000 0.620 24 A CB -0.359 18.775 19.000 0.224 0.000 0.821 24 A HN 0.213 nan 8.150 nan 0.000 0.443 25 L N 0.433 121.723 121.223 0.111 0.000 2.083 25 L HA -0.159 4.181 4.340 0.000 0.000 0.209 25 L C 2.093 179.008 176.870 0.074 0.000 1.083 25 L CA 2.316 57.216 54.840 0.101 0.000 0.752 25 L CB -0.752 41.348 42.059 0.067 0.000 0.899 25 L HN 0.536 nan 8.230 nan 0.000 0.433 26 E N -0.350 119.871 120.200 0.034 0.000 2.058 26 E HA -0.246 4.104 4.350 0.000 0.000 0.194 26 E C 2.250 178.855 176.600 0.008 0.000 0.997 26 E CA 1.853 58.262 56.400 0.015 0.000 0.801 26 E CB -0.272 29.422 29.700 -0.009 0.000 0.746 26 E HN 0.570 nan 8.360 nan 0.000 0.450 27 I N 1.073 121.619 120.570 -0.041 0.000 2.315 27 I HA -0.233 3.937 4.170 0.000 0.000 0.248 27 I C 2.549 178.715 176.117 0.082 0.000 1.117 27 I CA 0.796 62.054 61.300 -0.070 0.000 1.404 27 I CB -0.308 37.481 38.000 -0.352 0.000 1.071 27 I HN 0.076 nan 8.210 nan 0.000 0.419 28 A N 0.843 123.788 122.820 0.208 0.000 1.933 28 A HA -0.211 4.109 4.320 0.000 0.000 0.218 28 A C 2.321 179.965 177.584 0.100 0.000 1.175 28 A CA 1.571 53.737 52.037 0.215 0.000 0.628 28 A CB -0.388 18.735 19.000 0.204 0.000 0.814 28 A HN 0.314 nan 8.150 nan 0.000 0.444 29 K N -0.449 120.000 120.400 0.081 0.000 2.097 29 K HA 0.024 4.344 4.320 0.000 0.000 0.205 29 K C 2.300 178.936 176.600 0.060 0.000 1.050 29 K CA 0.906 57.232 56.287 0.066 0.000 0.938 29 K CB -0.263 32.274 32.500 0.061 0.000 0.718 29 K HN 0.438 nan 8.250 nan 0.000 0.442 30 A N 1.543 124.391 122.820 0.047 0.000 1.902 30 A HA -0.138 4.182 4.320 0.000 0.000 0.217 30 A C 2.362 179.918 177.584 -0.045 0.000 1.181 30 A CA 1.896 53.954 52.037 0.036 0.000 0.623 30 A CB -0.692 18.319 19.000 0.019 0.000 0.818 30 A HN 0.328 nan 8.150 nan 0.000 0.443 31 A N -0.366 122.428 122.820 -0.043 0.000 1.902 31 A HA -0.198 4.122 4.320 0.000 0.000 0.217 31 A C 2.063 179.610 177.584 -0.061 0.000 1.181 31 A CA 1.827 53.808 52.037 -0.093 0.000 0.623 31 A CB -0.568 18.421 19.000 -0.019 0.000 0.818 31 A HN 0.684 nan 8.150 nan 0.000 0.443 32 E N -0.118 120.093 120.200 0.019 0.000 2.110 32 E HA -0.239 4.111 4.350 0.000 0.000 0.193 32 E C 2.054 178.719 176.600 0.108 0.000 0.988 32 E CA 1.441 57.897 56.400 0.094 0.000 0.804 32 E CB -0.138 29.617 29.700 0.092 0.000 0.745 32 E HN 0.634 nan 8.360 nan 0.000 0.458 33 K N 0.279 120.723 120.400 0.073 0.000 2.002 33 K HA -0.133 4.187 4.320 0.000 0.000 0.209 33 K C 2.080 178.749 176.600 0.114 0.000 1.048 33 K CA 1.576 57.948 56.287 0.141 0.000 0.930 33 K CB -0.066 32.572 32.500 0.230 0.000 0.714 33 K HN 0.044 nan 8.250 nan 0.000 0.438 34 V N 1.082 120.819 119.914 -0.296 0.000 2.469 34 V HA -0.255 3.865 4.120 0.000 0.000 0.251 34 V C 2.150 178.039 176.094 -0.342 0.000 1.064 34 V CA 1.890 63.487 62.300 -1.172 0.000 1.066 34 V CB -0.752 29.920 31.823 -1.918 0.000 0.667 34 V HN 0.417 nan 8.190 nan 0.000 0.461 35 Y N 1.343 121.507 120.300 -0.225 0.000 2.184 35 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 35 Y C 2.430 178.325 175.900 -0.009 0.000 1.129 35 Y CA 1.598 59.637 58.100 -0.103 0.000 1.144 35 Y CB -0.343 38.068 38.460 -0.083 0.000 0.995 35 Y HN 0.136 nan 8.280 nan 0.000 0.513 36 K N 0.303 120.521 120.400 -0.303 0.000 2.103 36 K HA -0.187 4.133 4.320 0.000 0.000 0.207 36 K C 1.125 177.616 176.600 -0.181 0.000 1.048 36 K CA 1.765 57.855 56.287 -0.328 0.000 0.930 36 K CB -0.223 32.236 32.500 -0.069 0.000 0.716 36 K HN 0.651 nan 8.250 nan 0.000 0.444 37 E N -0.507 119.702 120.200 0.015 0.000 2.423 37 E HA 0.100 4.450 4.350 0.000 0.000 0.198 37 E C 0.280 176.964 176.600 0.140 0.000 1.038 37 E CA 0.072 56.535 56.400 0.106 0.000 1.011 37 E CB 0.911 30.743 29.700 0.220 0.000 1.118 37 E HN -0.070 nan 8.360 nan 0.000 0.451 38 T N -1.240 113.326 114.554 0.020 0.000 3.491 38 T HA 0.238 4.588 4.350 0.000 0.000 0.284 38 T C 1.198 175.889 174.700 -0.015 0.000 0.905 38 T CA 0.297 62.428 62.100 0.052 0.000 1.017 38 T CB 0.757 69.693 68.868 0.114 0.000 1.202 38 T HN 0.386 nan 8.240 nan 0.000 0.518 39 G N 1.471 110.201 108.800 -0.117 0.000 2.217 39 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 39 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 39 G C 0.216 175.225 174.900 0.182 0.000 0.990 39 G CA 0.189 45.266 45.100 -0.038 0.000 0.627 39 G HN 0.636 nan 8.290 nan 0.000 0.522 40 V N 2.409 122.415 119.914 0.153 0.000 2.637 40 V HA 0.378 4.498 4.120 0.000 0.000 0.296 40 V C 1.257 177.447 176.094 0.161 0.000 1.046 40 V CA 0.615 62.990 62.300 0.126 0.000 1.066 40 V CB 1.241 33.095 31.823 0.052 0.000 0.968 40 V HN 0.345 nan 8.190 nan 0.000 0.483 41 T N 7.121 121.701 114.554 0.043 0.000 2.829 41 T HA 0.222 4.572 4.350 0.000 0.000 0.293 41 T C -0.030 174.590 174.700 -0.134 0.000 0.970 41 T CA 0.281 62.328 62.100 -0.087 0.000 1.168 41 T CB -0.261 68.543 68.868 -0.108 0.000 0.911 41 T HN 0.319 nan 8.240 nan 0.000 0.535 42 I N 4.840 125.289 120.570 -0.201 0.000 2.437 42 I HA 0.276 4.446 4.170 0.000 0.000 0.279 42 I C 0.014 175.993 176.117 -0.230 0.000 1.028 42 I CA -0.723 60.467 61.300 -0.184 0.000 1.142 42 I CB 1.126 39.044 38.000 -0.138 0.000 1.266 42 I HN 0.311 nan 8.210 nan 0.000 0.461 43 V N 6.945 126.694 119.914 -0.274 0.000 2.509 43 V HA 0.414 4.534 4.120 0.000 0.000 0.284 43 V C 0.258 176.182 176.094 -0.283 0.000 1.047 43 V CA -0.540 61.551 62.300 -0.347 0.000 0.952 43 V CB 2.488 33.931 31.823 -0.633 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.469 44 V N 3.735 123.494 119.914 -0.259 0.000 2.540 44 V HA 0.747 4.867 4.120 0.000 0.000 0.302 44 V C 0.159 176.017 176.094 -0.393 0.000 1.035 44 V CA -0.429 61.668 62.300 -0.338 0.000 0.873 44 V CB 1.892 33.523 31.823 -0.320 0.000 0.992 44 V HN 0.971 nan 8.190 nan 0.000 0.428 45 A N 7.588 130.099 122.820 -0.515 0.000 2.664 45 A HA 0.817 5.137 4.320 0.000 0.000 0.338 45 A C -2.809 174.484 177.584 -0.485 0.000 1.280 45 A CA -1.541 50.301 52.037 -0.325 0.000 0.809 45 A CB 0.542 19.468 19.000 -0.124 0.000 1.114 45 A HN 0.591 nan 8.150 nan 0.000 0.479 46 P HA 0.254 nan 4.420 nan 0.000 0.276 46 P C -0.391 176.881 177.300 -0.047 0.000 1.252 46 P CA -0.425 62.504 63.100 -0.285 0.000 0.802 46 P CB 0.497 32.079 31.700 -0.197 0.000 1.035 47 Q N 0.502 120.337 119.800 0.060 0.000 2.361 47 Q HA 0.009 4.349 4.340 0.000 0.000 0.276 47 Q C 1.048 177.063 176.000 0.024 0.000 1.022 47 Q CA -0.334 55.497 55.803 0.047 0.000 0.898 47 Q CB 0.202 28.979 28.738 0.066 0.000 1.246 47 Q HN 0.329 nan 8.270 nan 0.000 0.410 48 L N 3.866 125.100 121.223 0.018 0.000 2.051 48 L HA -0.213 4.127 4.340 0.000 0.000 0.214 48 L C 1.899 178.779 176.870 0.016 0.000 1.076 48 L CA 1.693 56.542 54.840 0.015 0.000 0.758 48 L CB -0.543 41.530 42.059 0.023 0.000 0.890 48 L HN 0.673 nan 8.230 nan 0.000 0.433 49 V N -0.706 119.221 119.914 0.022 0.000 3.026 49 V HA -0.207 3.913 4.120 0.000 0.000 0.265 49 V C 1.212 177.322 176.094 0.027 0.000 1.121 49 V CA 2.060 64.374 62.300 0.023 0.000 1.142 49 V CB -0.605 31.232 31.823 0.023 0.000 0.730 49 V HN 0.572 nan 8.190 nan 0.000 0.503 50 D N -1.566 118.853 120.400 0.032 0.000 2.474 50 D HA 0.112 4.752 4.640 0.000 0.000 0.213 50 D C 1.687 178.002 176.300 0.024 0.000 1.120 50 D CA 0.024 54.048 54.000 0.040 0.000 0.836 50 D CB 0.568 41.411 40.800 0.071 0.000 1.019 50 D HN 0.418 nan 8.370 nan 0.000 0.507 51 L N 1.126 122.353 121.223 0.007 0.000 1.990 51 L HA -0.213 4.127 4.340 0.000 0.000 0.213 51 L C 2.565 179.431 176.870 -0.007 0.000 1.072 51 L CA 1.633 56.466 54.840 -0.012 0.000 0.755 51 L CB 0.052 42.099 42.059 -0.020 0.000 0.889 51 L HN -0.084 nan 8.230 nan 0.000 0.432 52 R N -0.271 120.228 120.500 -0.000 0.000 2.080 52 R HA -0.267 4.073 4.340 0.000 0.000 0.236 52 R C 2.443 178.748 176.300 0.007 0.000 1.137 52 R CA 2.365 58.466 56.100 0.001 0.000 0.943 52 R CB -0.501 29.801 30.300 0.003 0.000 0.846 52 R HN 0.484 nan 8.270 nan 0.000 0.431 53 M N 0.428 120.037 119.600 0.015 0.000 2.082 53 M HA -0.222 4.258 4.480 0.000 0.000 0.258 53 M C 1.967 178.282 176.300 0.025 0.000 1.069 53 M CA 1.915 57.228 55.300 0.022 0.000 1.102 53 M CB -0.200 32.417 32.600 0.029 0.000 1.336 53 M HN 0.316 nan 8.290 nan 0.000 0.404 54 I N 0.536 121.121 120.570 0.026 0.000 2.252 54 I HA -0.222 3.948 4.170 0.000 0.000 0.245 54 I C 2.696 178.819 176.117 0.011 0.000 1.102 54 I CA 1.210 62.526 61.300 0.027 0.000 1.385 54 I CB -0.654 37.358 38.000 0.020 0.000 1.064 54 I HN 0.447 nan 8.210 nan 0.000 0.414 55 A N 0.342 123.162 122.820 -0.001 0.000 2.019 55 A HA -0.193 4.127 4.320 0.000 0.000 0.219 55 A C 2.076 179.662 177.584 0.004 0.000 1.164 55 A CA 1.447 53.481 52.037 -0.005 0.000 0.644 55 A CB -0.493 18.500 19.000 -0.012 0.000 0.805 55 A HN 0.477 nan 8.150 nan 0.000 0.449 56 E N 0.047 120.252 120.200 0.009 0.000 2.435 56 E HA -0.035 4.315 4.350 0.000 0.000 0.195 56 E C 1.113 177.724 176.600 0.018 0.000 1.029 56 E CA 0.853 57.260 56.400 0.012 0.000 0.865 56 E CB 0.010 29.717 29.700 0.012 0.000 0.833 56 E HN 0.714 nan 8.360 nan 0.000 0.510 57 S N -0.455 115.259 115.700 0.022 0.000 2.749 57 S HA 0.321 4.791 4.470 0.000 0.000 0.246 57 S C -0.032 174.588 174.600 0.034 0.000 1.023 57 S CA -0.562 57.655 58.200 0.029 0.000 1.012 57 S CB 0.895 64.114 63.200 0.032 0.000 0.942 57 S HN -0.071 nan 8.310 nan 0.000 0.531 58 V N 1.062 120.994 119.914 0.029 0.000 2.932 58 V HA 0.350 4.470 4.120 0.000 0.000 0.307 58 V C 0.012 176.120 176.094 0.024 0.000 1.147 58 V CA -0.669 61.650 62.300 0.032 0.000 0.951 58 V CB 2.415 34.255 31.823 0.029 0.000 1.031 58 V HN 0.324 nan 8.190 nan 0.000 0.426 59 E N 2.981 123.203 120.200 0.037 0.000 2.170 59 E HA 0.062 4.412 4.350 0.000 0.000 0.191 59 E C 0.925 177.507 176.600 -0.031 0.000 0.981 59 E CA 0.536 56.955 56.400 0.032 0.000 0.830 59 E CB 0.287 30.043 29.700 0.094 0.000 0.775 59 E HN 0.739 nan 8.360 nan 0.000 0.470 60 I N 0.439 120.964 120.570 -0.075 0.000 3.045 60 I HA 0.103 4.273 4.170 0.000 0.000 0.288 60 I C -2.363 173.682 176.117 -0.119 0.000 1.238 60 I CA -1.986 59.196 61.300 -0.196 0.000 1.396 60 I CB -0.191 37.685 38.000 -0.208 0.000 1.355 60 I HN -0.303 nan 8.210 nan 0.000 0.601 61 P HA 0.128 nan 4.420 nan 0.000 0.267 61 P C -0.862 176.466 177.300 0.046 0.000 1.205 61 P CA -0.061 63.041 63.100 0.004 0.000 0.765 61 P CB 0.777 32.503 31.700 0.043 0.000 0.828 62 V N 5.552 125.526 119.914 0.099 0.000 2.357 62 V HA 0.343 4.463 4.120 0.000 0.000 0.284 62 V C -0.224 175.990 176.094 0.201 0.000 1.018 62 V CA -0.319 62.026 62.300 0.075 0.000 0.841 62 V CB 0.262 32.077 31.823 -0.013 0.000 0.991 62 V HN 0.350 nan 8.190 nan 0.000 0.437 63 F N 2.890 122.753 119.950 -0.145 0.000 2.425 63 F HA 0.771 5.298 4.527 0.000 0.000 0.331 63 F C 0.736 176.469 175.800 -0.111 0.000 1.085 63 F CA -0.838 57.095 58.000 -0.111 0.000 1.028 63 F CB 1.623 40.560 39.000 -0.105 0.000 1.177 63 F HN 0.536 nan 8.300 nan 0.000 0.487 64 A N 2.261 125.098 122.820 0.028 0.000 2.287 64 A HA 0.322 4.642 4.320 0.000 0.000 0.273 64 A C 0.737 178.353 177.584 0.054 0.000 1.091 64 A CA -0.269 51.772 52.037 0.005 0.000 0.817 64 A CB 0.486 19.464 19.000 -0.036 0.000 1.069 64 A HN 0.887 nan 8.150 nan 0.000 0.492 65 Q N -1.141 118.688 119.800 0.048 0.000 2.408 65 Q HA 0.127 4.467 4.340 0.000 0.000 0.205 65 Q C -0.398 175.689 176.000 0.146 0.000 0.919 65 Q CA 0.828 56.672 55.803 0.067 0.000 0.932 65 Q CB 0.195 28.947 28.738 0.024 0.000 1.058 65 Q HN 0.822 nan 8.270 nan 0.000 0.517 66 H N -1.058 118.015 119.070 0.005 0.000 3.020 66 H HA 0.380 4.936 4.556 0.000 0.000 0.303 66 H C -1.844 173.481 175.328 -0.006 0.000 1.332 66 H CA -0.910 55.142 56.048 0.006 0.000 1.282 66 H CB 0.766 30.529 29.762 0.001 0.000 1.928 66 H HN 0.076 nan 8.280 nan 0.000 0.519 67 I N 0.277 120.346 120.570 -0.834 0.000 2.894 67 I HA 0.574 4.744 4.170 0.000 0.000 0.302 67 I C -1.319 174.397 176.117 -0.668 0.000 1.188 67 I CA -0.989 60.001 61.300 -0.517 0.000 1.014 67 I CB 2.655 40.507 38.000 -0.247 0.000 1.242 67 I HN 0.399 nan 8.210 nan 0.000 0.430 68 D N 4.460 124.713 120.400 -0.244 0.000 2.277 68 D HA 0.359 4.999 4.640 0.000 0.000 0.250 68 D C -2.344 173.909 176.300 -0.078 0.000 1.032 68 D CA -1.410 52.547 54.000 -0.070 0.000 0.947 68 D CB 1.754 42.629 40.800 0.124 0.000 1.159 68 D HN 0.405 nan 8.370 nan 0.000 0.460 69 P HA 0.164 nan 4.420 nan 0.000 0.237 69 P C -0.353 176.882 177.300 -0.109 0.000 1.723 69 P CA 0.070 63.129 63.100 -0.069 0.000 0.882 69 P CB -0.437 31.237 31.700 -0.044 0.000 1.810 70 I N -3.741 116.747 120.570 -0.137 0.000 2.822 70 I HA 0.590 4.760 4.170 0.000 0.000 0.312 70 I C -0.100 175.958 176.117 -0.098 0.000 1.011 70 I CA -1.266 59.894 61.300 -0.233 0.000 1.105 70 I CB 1.955 39.680 38.000 -0.459 0.000 1.291 70 I HN -0.334 nan 8.210 nan 0.000 0.474 71 K N 2.542 122.916 120.400 -0.043 0.000 2.185 71 K HA 0.543 4.863 4.320 0.000 0.000 0.240 71 K C -2.585 174.084 176.600 0.116 0.000 0.983 71 K CA -1.785 54.523 56.287 0.034 0.000 0.873 71 K CB 1.222 33.746 32.500 0.040 0.000 1.118 71 K HN 0.381 nan 8.250 nan 0.000 0.441 72 P HA 0.067 nan 4.420 nan 0.000 0.264 72 P C -0.012 177.321 177.300 0.056 0.000 1.183 72 P CA 0.574 63.715 63.100 0.067 0.000 0.763 72 P CB 0.506 32.223 31.700 0.027 0.000 0.807 73 G N 1.113 109.911 108.800 -0.002 0.000 2.513 73 G HA2 0.077 4.037 3.960 0.000 0.000 0.182 73 G HA3 0.077 4.037 3.960 0.000 0.000 0.182 73 G C -1.132 173.561 174.900 -0.344 0.000 1.190 73 G CA -0.502 44.503 45.100 -0.158 0.000 0.987 73 G HN 0.258 nan 8.290 nan 0.000 0.479 74 S N 1.775 117.106 115.700 -0.616 0.000 2.835 74 S HA 0.531 5.001 4.470 0.000 0.000 0.286 74 S C -0.816 173.305 174.600 -0.799 0.000 1.194 74 S CA -0.388 57.496 58.200 -0.526 0.000 1.031 74 S CB -0.225 62.786 63.200 -0.315 0.000 1.216 74 S HN 0.498 nan 8.310 nan 0.000 0.502 75 H N 1.066 120.075 119.070 -0.102 0.000 2.439 75 H HA 0.174 4.730 4.556 0.000 0.000 0.228 75 H C -0.234 175.082 175.328 -0.021 0.000 1.423 75 H CA -0.607 55.305 56.048 -0.228 0.000 1.386 75 H CB -0.267 29.294 29.762 -0.334 0.000 1.641 75 H HN 0.290 nan 8.280 nan 0.000 0.508 76 T N 0.664 115.278 114.554 0.099 0.000 2.866 76 T HA 0.169 4.519 4.350 0.000 0.000 0.293 76 T C 1.448 176.318 174.700 0.283 0.000 1.005 76 T CA 1.578 63.765 62.100 0.146 0.000 1.162 76 T CB 0.417 69.336 68.868 0.085 0.000 0.968 76 T HN 0.882 nan 8.240 nan 0.000 0.530 77 G N 2.421 111.334 108.800 0.189 0.000 2.184 77 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 77 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 77 G C 0.114 175.078 174.900 0.106 0.000 0.975 77 G CA 0.100 45.276 45.100 0.126 0.000 0.642 77 G HN 0.872 nan 8.290 nan 0.000 0.536 78 H N -0.703 118.411 119.070 0.073 0.000 2.488 78 H HA 0.460 5.016 4.556 0.000 0.000 0.347 78 H C -0.076 175.291 175.328 0.065 0.000 1.174 78 H CA -0.364 55.730 56.048 0.076 0.000 1.307 78 H CB 1.902 31.712 29.762 0.080 0.000 1.517 78 H HN 0.041 nan 8.280 nan 0.000 0.554 79 V N 3.853 123.868 119.914 0.168 0.000 2.353 79 V HA -0.022 4.098 4.120 0.000 0.000 0.264 79 V C 0.168 176.294 176.094 0.053 0.000 1.049 79 V CA -0.394 61.961 62.300 0.092 0.000 0.896 79 V CB 0.364 32.231 31.823 0.073 0.000 1.025 79 V HN 0.343 nan 8.190 nan 0.000 0.475 80 L N 9.635 130.889 121.223 0.052 0.000 2.361 80 L HA 0.343 4.683 4.340 0.000 0.000 0.278 80 L C -1.433 175.433 176.870 -0.007 0.000 1.113 80 L CA -1.057 53.800 54.840 0.029 0.000 0.849 80 L CB 1.118 43.204 42.059 0.044 0.000 1.155 80 L HN 0.306 nan 8.230 nan 0.000 0.452 81 P HA -0.205 nan 4.420 nan 0.000 0.215 81 P C 0.895 178.171 177.300 -0.041 0.000 1.157 81 P CA 1.642 64.712 63.100 -0.050 0.000 0.874 81 P CB 0.104 31.769 31.700 -0.058 0.000 0.790 82 E N -0.242 119.942 120.200 -0.027 0.000 2.204 82 E HA -0.135 4.215 4.350 0.000 0.000 0.194 82 E C 1.984 178.573 176.600 -0.020 0.000 0.989 82 E CA 1.458 57.844 56.400 -0.024 0.000 0.824 82 E CB -1.231 28.460 29.700 -0.015 0.000 0.756 82 E HN 0.194 nan 8.360 nan 0.000 0.477 83 A N 1.822 124.635 122.820 -0.011 0.000 1.898 83 A HA -0.077 4.243 4.320 0.000 0.000 0.216 83 A C 2.621 180.195 177.584 -0.016 0.000 1.181 83 A CA 1.407 53.440 52.037 -0.006 0.000 0.620 83 A CB -0.727 18.277 19.000 0.007 0.000 0.819 83 A HN 0.143 nan 8.150 nan 0.000 0.442 84 V N 0.231 120.130 119.914 -0.026 0.000 2.407 84 V HA -0.221 3.899 4.120 0.000 0.000 0.248 84 V C 2.553 178.618 176.094 -0.050 0.000 1.055 84 V CA 2.385 64.662 62.300 -0.039 0.000 1.049 84 V CB -0.604 31.186 31.823 -0.055 0.000 0.662 84 V HN 0.615 nan 8.190 nan 0.000 0.455 85 K N 1.074 121.443 120.400 -0.051 0.000 2.025 85 K HA -0.192 4.128 4.320 0.000 0.000 0.207 85 K C 2.160 178.736 176.600 -0.039 0.000 1.049 85 K CA 1.931 58.185 56.287 -0.055 0.000 0.933 85 K CB -0.446 32.023 32.500 -0.052 0.000 0.714 85 K HN 0.509 nan 8.250 nan 0.000 0.438 86 E N -0.644 119.539 120.200 -0.028 0.000 2.204 86 E HA -0.135 4.215 4.350 0.000 0.000 0.195 86 E C 1.295 177.885 176.600 -0.018 0.000 0.990 86 E CA 0.890 57.279 56.400 -0.020 0.000 0.821 86 E CB -0.137 29.555 29.700 -0.013 0.000 0.750 86 E HN 0.407 nan 8.360 nan 0.000 0.477 87 A N -0.086 122.722 122.820 -0.020 0.000 2.209 87 A HA 0.140 4.460 4.320 0.000 0.000 0.212 87 A C 1.772 179.345 177.584 -0.020 0.000 1.158 87 A CA 1.130 53.157 52.037 -0.016 0.000 0.742 87 A CB -0.354 18.636 19.000 -0.015 0.000 0.790 87 A HN 0.495 nan 8.150 nan 0.000 0.472 88 G N -2.463 106.320 108.800 -0.028 0.000 2.201 88 G HA2 0.144 4.104 3.960 0.000 0.000 0.212 88 G HA3 0.144 4.104 3.960 0.000 0.000 0.212 88 G C 0.466 175.341 174.900 -0.042 0.000 0.994 88 G CA 0.155 45.238 45.100 -0.029 0.000 0.644 88 G HN 1.528 nan 8.290 nan 0.000 0.508 89 A N 0.131 122.915 122.820 -0.059 0.000 2.425 89 A HA 0.651 4.971 4.320 0.000 0.000 0.242 89 A C 1.590 179.095 177.584 -0.132 0.000 1.077 89 A CA 0.936 52.918 52.037 -0.090 0.000 0.781 89 A CB 0.777 19.708 19.000 -0.114 0.000 1.020 89 A HN 1.623 nan 8.150 nan 0.000 0.494 90 V N -0.511 119.293 119.914 -0.183 0.000 3.477 90 V HA 0.638 4.758 4.120 0.000 0.000 0.297 90 V C 0.589 176.389 176.094 -0.490 0.000 1.433 90 V CA 0.623 62.797 62.300 -0.211 0.000 1.052 90 V CB -0.684 31.096 31.823 -0.071 0.000 0.895 90 V HN 1.592 nan 8.190 nan 0.000 0.438 91 G N -0.991 107.271 108.800 -0.896 0.000 2.488 91 G HA2 0.556 4.516 3.960 0.000 0.000 0.301 91 G HA3 0.556 4.516 3.960 0.000 0.000 0.301 91 G C -1.315 172.931 174.900 -1.090 0.000 1.339 91 G CA 0.196 44.407 45.100 -1.482 0.000 0.803 91 G HN 0.398 nan 8.290 nan 0.000 0.482 92 T N -0.723 113.437 114.554 -0.656 0.000 2.942 92 T HA 0.574 4.924 4.350 0.000 0.000 0.327 92 T C -0.993 173.792 174.700 0.143 0.000 1.360 92 T CA -0.509 61.516 62.100 -0.125 0.000 1.055 92 T CB 1.198 69.987 68.868 -0.132 0.000 1.261 92 T HN 0.539 nan 8.240 nan 0.000 0.485 93 L N 3.802 125.138 121.223 0.190 0.000 2.399 93 L HA 0.719 5.059 4.340 0.000 0.000 0.266 93 L C -0.461 176.492 176.870 0.138 0.000 1.114 93 L CA -0.794 54.161 54.840 0.191 0.000 0.804 93 L CB 1.008 43.169 42.059 0.170 0.000 1.146 93 L HN 0.486 nan 8.230 nan 0.000 0.451 94 L N 1.798 123.109 121.223 0.146 0.000 2.465 94 L HA 0.317 4.657 4.340 0.000 0.000 0.257 94 L C -0.096 176.864 176.870 0.149 0.000 0.988 94 L CA -0.772 54.150 54.840 0.137 0.000 0.827 94 L CB 1.901 44.004 42.059 0.072 0.000 1.397 94 L HN 0.698 nan 8.230 nan 0.000 0.410 95 N N 1.122 119.919 118.700 0.162 0.000 2.727 95 N HA -0.266 4.474 4.740 0.000 0.000 0.249 95 N C -0.312 175.261 175.510 0.105 0.000 1.048 95 N CA 0.872 53.991 53.050 0.116 0.000 0.714 95 N CB -1.245 37.285 38.487 0.072 0.000 0.959 95 N HN 0.748 nan 8.380 nan 0.000 0.544 96 H N -0.756 118.351 119.070 0.061 0.000 2.690 96 H HA 0.305 4.861 4.556 0.000 0.000 0.365 96 H C 1.450 176.792 175.328 0.023 0.000 1.142 96 H CA 0.970 57.044 56.048 0.042 0.000 1.417 96 H CB 0.840 30.629 29.762 0.044 0.000 1.446 96 H HN 0.194 nan 8.280 nan 0.000 0.599 97 S N 1.984 117.398 115.700 -0.477 0.000 2.392 97 S HA -0.226 4.244 4.470 0.000 0.000 0.232 97 S C 1.351 175.969 174.600 0.031 0.000 1.041 97 S CA 2.037 60.118 58.200 -0.198 0.000 1.026 97 S CB -0.199 62.841 63.200 -0.267 0.000 0.845 97 S HN 0.800 nan 8.310 nan 0.000 0.465 98 E N 0.055 120.433 120.200 0.297 0.000 2.489 98 E HA 0.152 4.502 4.350 0.000 0.000 0.193 98 E C 0.137 176.790 176.600 0.088 0.000 1.057 98 E CA 0.009 56.523 56.400 0.190 0.000 0.866 98 E CB 0.209 30.024 29.700 0.191 0.000 0.916 98 E HN 0.299 nan 8.360 nan 0.000 0.500 99 N N 0.509 119.265 118.700 0.094 0.000 2.635 99 N HA 0.081 4.821 4.740 0.000 0.000 0.252 99 N C -1.358 174.163 175.510 0.017 0.000 1.589 99 N CA -0.222 52.826 53.050 -0.003 0.000 0.828 99 N CB 0.347 38.797 38.487 -0.062 0.000 1.403 99 N HN -0.115 nan 8.380 nan 0.000 0.518 100 R N 0.474 120.986 120.500 0.020 0.000 2.640 100 R HA 0.256 4.596 4.340 0.000 0.000 0.270 100 R C 0.216 176.532 176.300 0.027 0.000 1.024 100 R CA 0.507 56.621 56.100 0.025 0.000 1.085 100 R CB 0.650 30.955 30.300 0.009 0.000 0.963 100 R HN 0.273 nan 8.270 nan 0.000 0.426 101 M N 2.112 121.740 119.600 0.047 0.000 2.705 101 M HA 0.393 4.873 4.480 0.000 0.000 0.311 101 M C 0.005 176.327 176.300 0.037 0.000 1.214 101 M CA -0.933 54.401 55.300 0.056 0.000 0.920 101 M CB 1.597 34.252 32.600 0.091 0.000 1.687 101 M HN 0.369 nan 8.290 nan 0.000 0.481 102 I N 1.883 122.474 120.570 0.035 0.000 2.416 102 I HA -0.064 4.106 4.170 0.000 0.000 0.288 102 I C 1.132 177.263 176.117 0.023 0.000 1.051 102 I CA -0.318 60.996 61.300 0.025 0.000 1.375 102 I CB 1.172 39.186 38.000 0.024 0.000 1.407 102 I HN 0.658 nan 8.210 nan 0.000 0.516 103 L N 7.544 128.777 121.223 0.017 0.000 2.058 103 L HA -0.331 4.009 4.340 0.000 0.000 0.226 103 L C 2.414 179.291 176.870 0.012 0.000 1.089 103 L CA 2.714 57.562 54.840 0.014 0.000 0.799 103 L CB -0.836 41.228 42.059 0.009 0.000 0.900 103 L HN 0.781 nan 8.230 nan 0.000 0.442 104 A N -1.240 121.586 122.820 0.010 0.000 1.908 104 A HA -0.247 4.073 4.320 0.000 0.000 0.218 104 A C 2.006 179.593 177.584 0.007 0.000 1.181 104 A CA 1.987 54.028 52.037 0.006 0.000 0.627 104 A CB -0.883 18.120 19.000 0.005 0.000 0.818 104 A HN 0.625 nan 8.150 nan 0.000 0.445 105 D N -0.274 120.134 120.400 0.014 0.000 2.144 105 D HA -0.112 4.528 4.640 0.000 0.000 0.199 105 D C 1.931 178.240 176.300 0.014 0.000 0.984 105 D CA 0.739 54.749 54.000 0.017 0.000 0.834 105 D CB -0.350 40.474 40.800 0.039 0.000 0.955 105 D HN 0.416 nan 8.370 nan 0.000 0.465 106 L N 0.977 122.213 121.223 0.021 0.000 1.994 106 L HA -0.233 4.107 4.340 0.000 0.000 0.208 106 L C 2.369 179.241 176.870 0.004 0.000 1.071 106 L CA 1.855 56.707 54.840 0.019 0.000 0.745 106 L CB -0.213 41.862 42.059 0.026 0.000 0.892 106 L HN 0.005 nan 8.230 nan 0.000 0.431 107 E N 0.156 120.357 120.200 0.001 0.000 2.274 107 E HA -0.131 4.219 4.350 0.000 0.000 0.194 107 E C 1.748 178.340 176.600 -0.013 0.000 0.996 107 E CA 1.278 57.675 56.400 -0.006 0.000 0.840 107 E CB -0.278 29.419 29.700 -0.004 0.000 0.772 107 E HN 0.411 nan 8.360 nan 0.000 0.491 108 A N 1.145 123.956 122.820 -0.014 0.000 1.929 108 A HA 0.213 4.533 4.320 0.000 0.000 0.216 108 A C 2.485 180.049 177.584 -0.033 0.000 1.176 108 A CA 1.543 53.567 52.037 -0.022 0.000 0.628 108 A CB -0.884 18.103 19.000 -0.022 0.000 0.816 108 A HN 0.433 nan 8.150 nan 0.000 0.444 109 A N 0.085 122.884 122.820 -0.035 0.000 1.930 109 A HA -0.038 4.282 4.320 0.000 0.000 0.217 109 A C 2.088 179.640 177.584 -0.054 0.000 1.175 109 A CA 1.409 53.412 52.037 -0.057 0.000 0.627 109 A CB -0.572 18.386 19.000 -0.070 0.000 0.815 109 A HN 0.490 nan 8.150 nan 0.000 0.443 110 I N -0.906 119.642 120.570 -0.035 0.000 2.179 110 I HA -0.248 3.922 4.170 0.000 0.000 0.242 110 I C 2.688 178.783 176.117 -0.036 0.000 1.088 110 I CA 1.032 62.313 61.300 -0.031 0.000 1.357 110 I CB -0.358 37.631 38.000 -0.018 0.000 1.051 110 I HN 0.201 nan 8.210 nan 0.000 0.409 111 R N 0.630 121.111 120.500 -0.032 0.000 2.083 111 R HA -0.168 4.172 4.340 0.000 0.000 0.237 111 R C 2.294 178.571 176.300 -0.038 0.000 1.137 111 R CA 1.247 57.328 56.100 -0.032 0.000 0.951 111 R CB -1.003 29.282 30.300 -0.027 0.000 0.851 111 R HN 0.205 nan 8.270 nan 0.000 0.434 112 R N 0.931 121.405 120.500 -0.043 0.000 2.091 112 R HA -0.043 4.297 4.340 0.000 0.000 0.238 112 R C 2.067 178.333 176.300 -0.055 0.000 1.136 112 R CA 1.849 57.920 56.100 -0.048 0.000 0.959 112 R CB -0.831 29.435 30.300 -0.056 0.000 0.856 112 R HN 0.303 nan 8.270 nan 0.000 0.437 113 A N 0.182 122.964 122.820 -0.063 0.000 1.969 113 A HA -0.148 4.172 4.320 0.000 0.000 0.218 113 A C 1.906 179.450 177.584 -0.066 0.000 1.169 113 A CA 1.608 53.600 52.037 -0.075 0.000 0.635 113 A CB -0.371 18.579 19.000 -0.083 0.000 0.810 113 A HN 0.491 nan 8.150 nan 0.000 0.445 114 E N -0.052 120.116 120.200 -0.053 0.000 2.046 114 E HA -0.175 4.175 4.350 0.000 0.000 0.190 114 E C 1.930 178.506 176.600 -0.041 0.000 0.982 114 E CA 1.226 57.598 56.400 -0.046 0.000 0.800 114 E CB -0.230 29.447 29.700 -0.038 0.000 0.756 114 E HN 0.735 nan 8.360 nan 0.000 0.449 115 E N 0.571 120.748 120.200 -0.038 0.000 2.130 115 E HA -0.173 4.177 4.350 0.000 0.000 0.196 115 E C 1.997 178.576 176.600 -0.035 0.000 0.998 115 E CA 1.133 57.513 56.400 -0.033 0.000 0.806 115 E CB -0.005 29.677 29.700 -0.030 0.000 0.738 115 E HN 0.071 nan 8.360 nan 0.000 0.459 116 V N -0.122 119.767 119.914 -0.043 0.000 3.541 116 V HA 0.061 4.181 4.120 0.000 0.000 0.267 116 V C 1.210 177.272 176.094 -0.053 0.000 1.213 116 V CA 0.950 63.223 62.300 -0.046 0.000 1.149 116 V CB 0.085 31.877 31.823 -0.052 0.000 0.822 116 V HN 0.541 nan 8.190 nan 0.000 0.462 117 G N 0.796 109.562 108.800 -0.056 0.000 2.171 117 G HA2 -0.217 3.743 3.960 0.000 0.000 0.238 117 G HA3 -0.217 3.743 3.960 0.000 0.000 0.238 117 G C -0.188 174.661 174.900 -0.085 0.000 1.039 117 G CA 0.056 45.120 45.100 -0.059 0.000 0.759 117 G HN 0.423 nan 8.290 nan 0.000 0.501 118 L N 0.101 121.259 121.223 -0.107 0.000 2.307 118 L HA 0.589 4.929 4.340 0.000 0.000 0.284 118 L C 1.211 177.981 176.870 -0.167 0.000 1.023 118 L CA -0.978 53.760 54.840 -0.171 0.000 0.810 118 L CB 1.468 43.413 42.059 -0.189 0.000 1.231 118 L HN 0.188 nan 8.230 nan 0.000 0.423 119 M N 2.103 121.571 119.600 -0.219 0.000 2.245 119 M HA 0.183 4.663 4.480 0.000 0.000 0.330 119 M C 0.115 176.368 176.300 -0.080 0.000 1.098 119 M CA 0.198 55.445 55.300 -0.088 0.000 1.172 119 M CB 0.931 33.570 32.600 0.066 0.000 1.467 119 M HN 0.577 nan 8.290 nan 0.000 0.454 120 T N 0.863 115.465 114.554 0.079 0.000 2.824 120 T HA 0.638 4.988 4.350 0.000 0.000 0.282 120 T C -0.624 174.248 174.700 0.286 0.000 0.993 120 T CA -0.910 61.259 62.100 0.114 0.000 0.967 120 T CB 1.416 70.309 68.868 0.041 0.000 0.960 120 T HN 0.772 nan 8.240 nan 0.000 0.441 121 M N 4.120 123.907 119.600 0.311 0.000 1.999 121 M HA 0.450 4.930 4.480 0.000 0.000 0.299 121 M C -1.646 174.771 176.300 0.196 0.000 0.900 121 M CA -0.689 54.803 55.300 0.320 0.000 0.904 121 M CB 0.669 33.450 32.600 0.301 0.000 1.477 121 M HN 0.542 nan 8.290 nan 0.000 0.403 122 V N 3.739 123.744 119.914 0.152 0.000 2.432 122 V HA 0.284 4.404 4.120 0.000 0.000 0.275 122 V C 0.089 176.237 176.094 0.089 0.000 1.043 122 V CA -0.668 61.695 62.300 0.106 0.000 0.925 122 V CB 0.913 32.780 31.823 0.074 0.000 0.985 122 V HN 0.875 nan 8.190 nan 0.000 0.466 123 C N 4.401 123.748 119.300 0.078 0.000 2.466 123 C HA 0.697 5.157 4.460 0.000 0.000 0.379 123 C C 0.818 175.814 174.990 0.010 0.000 1.251 123 C CA -0.415 58.625 59.018 0.036 0.000 2.263 123 C CB 0.516 28.259 27.740 0.005 0.000 2.511 123 C HN 1.031 nan 8.230 nan 0.000 0.573 124 S N 1.520 117.215 115.700 -0.007 0.000 2.599 124 S HA 0.462 4.932 4.470 0.000 0.000 0.287 124 S C 0.105 174.687 174.600 -0.030 0.000 1.105 124 S CA -0.682 57.512 58.200 -0.010 0.000 0.899 124 S CB 1.332 64.534 63.200 0.003 0.000 1.100 124 S HN 0.839 nan 8.310 nan 0.000 0.482 125 N N 0.563 119.247 118.700 -0.027 0.000 2.250 125 N HA 0.072 4.812 4.740 0.000 0.000 0.190 125 N C -0.061 175.437 175.510 -0.020 0.000 1.116 125 N CA -0.093 52.937 53.050 -0.033 0.000 0.881 125 N CB -0.257 38.210 38.487 -0.034 0.000 1.006 125 N HN 0.924 nan 8.380 nan 0.000 0.491 126 N N -1.078 117.615 118.700 -0.012 0.000 3.116 126 N HA 0.229 4.969 4.740 0.000 0.000 0.244 126 N C -2.859 172.649 175.510 -0.002 0.000 1.485 126 N CA -1.161 51.885 53.050 -0.007 0.000 0.884 126 N CB 1.566 40.049 38.487 -0.006 0.000 1.415 126 N HN -0.420 nan 8.380 nan 0.000 0.524 127 P HA -0.188 nan 4.420 nan 0.000 0.214 127 P C 1.390 178.691 177.300 0.002 0.000 1.163 127 P CA 2.647 65.748 63.100 0.002 0.000 0.889 127 P CB -0.106 31.595 31.700 0.002 0.000 0.790 128 A N -0.677 122.143 122.820 0.001 0.000 1.892 128 A HA -0.211 4.109 4.320 0.000 0.000 0.218 128 A C 2.387 179.971 177.584 0.002 0.000 1.188 128 A CA 2.276 54.314 52.037 0.001 0.000 0.631 128 A CB -1.818 17.182 19.000 0.000 0.000 0.822 128 A HN 0.055 nan 8.150 nan 0.000 0.447 129 V N -0.064 119.851 119.914 0.001 0.000 2.407 129 V HA -0.216 3.904 4.120 0.000 0.000 0.248 129 V C 2.762 178.859 176.094 0.005 0.000 1.055 129 V CA 2.243 64.544 62.300 0.002 0.000 1.049 129 V CB -0.748 31.074 31.823 -0.001 0.000 0.662 129 V HN 0.577 nan 8.190 nan 0.000 0.455 130 S N 0.263 115.966 115.700 0.005 0.000 2.382 130 S HA -0.182 4.289 4.470 0.000 0.000 0.228 130 S C 2.204 176.809 174.600 0.008 0.000 1.027 130 S CA 1.422 59.627 58.200 0.009 0.000 0.991 130 S CB -0.432 62.774 63.200 0.009 0.000 0.823 130 S HN 0.670 nan 8.310 nan 0.000 0.469 131 A N 1.558 124.382 122.820 0.005 0.000 1.898 131 A HA 0.180 4.500 4.320 0.000 0.000 0.216 131 A C 2.371 179.957 177.584 0.003 0.000 1.181 131 A CA 1.579 53.619 52.037 0.004 0.000 0.620 131 A CB -1.092 17.910 19.000 0.002 0.000 0.819 131 A HN 0.505 nan 8.150 nan 0.000 0.442 132 A N -0.533 122.289 122.820 0.004 0.000 1.902 132 A HA -0.026 4.294 4.320 0.000 0.000 0.217 132 A C 2.228 179.815 177.584 0.005 0.000 1.181 132 A CA 1.819 53.858 52.037 0.003 0.000 0.623 132 A CB -0.979 18.023 19.000 0.004 0.000 0.818 132 A HN 0.384 nan 8.150 nan 0.000 0.443 133 V N -0.143 119.776 119.914 0.008 0.000 2.343 133 V HA -0.266 3.854 4.120 0.000 0.000 0.247 133 V C 3.057 179.156 176.094 0.007 0.000 1.051 133 V CA 1.933 64.240 62.300 0.012 0.000 1.036 133 V CB -1.169 30.665 31.823 0.019 0.000 0.654 133 V HN 0.631 nan 8.190 nan 0.000 0.451 134 A N 0.018 122.841 122.820 0.005 0.000 1.940 134 A HA -0.148 4.172 4.320 0.000 0.000 0.219 134 A C 2.354 179.934 177.584 -0.006 0.000 1.176 134 A CA 2.013 54.049 52.037 -0.001 0.000 0.631 134 A CB -0.739 18.261 19.000 -0.001 0.000 0.814 134 A HN 0.610 nan 8.150 nan 0.000 0.446 135 A N -0.646 122.171 122.820 -0.004 0.000 2.172 135 A HA 0.127 4.447 4.320 0.000 0.000 0.216 135 A C 1.825 179.404 177.584 -0.007 0.000 1.154 135 A CA 1.063 53.096 52.037 -0.006 0.000 0.701 135 A CB -0.479 18.519 19.000 -0.004 0.000 0.789 135 A HN 0.485 nan 8.150 nan 0.000 0.465 136 L N -1.439 119.780 121.223 -0.006 0.000 2.591 136 L HA 0.059 4.399 4.340 0.000 0.000 0.228 136 L C 0.691 177.553 176.870 -0.013 0.000 1.133 136 L CA 0.260 55.096 54.840 -0.007 0.000 0.880 136 L CB -0.549 41.509 42.059 -0.002 0.000 1.033 136 L HN 0.511 nan 8.230 nan 0.000 0.450 137 N N 0.098 118.787 118.700 -0.017 0.000 2.727 137 N HA -0.112 4.628 4.740 0.000 0.000 0.251 137 N C -2.480 173.007 175.510 -0.037 0.000 1.040 137 N CA 0.051 53.084 53.050 -0.028 0.000 0.712 137 N CB -0.568 37.902 38.487 -0.028 0.000 0.912 137 N HN 0.182 nan 8.380 nan 0.000 0.545 138 P HA 0.281 nan 4.420 nan 0.000 0.282 138 P C 0.434 177.678 177.300 -0.093 0.000 1.287 138 P CA -0.514 62.567 63.100 -0.032 0.000 0.792 138 P CB 0.658 32.364 31.700 0.010 0.000 1.163 139 D N -1.270 119.052 120.400 -0.129 0.000 2.120 139 D HA -0.032 4.608 4.640 0.000 0.000 0.202 139 D C 0.098 176.018 176.300 -0.632 0.000 0.972 139 D CA 1.893 55.651 54.000 -0.405 0.000 0.837 139 D CB -0.073 40.482 40.800 -0.408 0.000 0.989 139 D HN 0.403 nan 8.370 nan 0.000 0.469 140 Y N -0.899 119.431 120.300 0.049 0.000 2.545 140 Y HA 0.463 5.013 4.550 0.000 0.000 0.348 140 Y C -0.348 175.574 175.900 0.037 0.000 1.002 140 Y CA -1.143 56.982 58.100 0.042 0.000 1.039 140 Y CB 2.382 40.871 38.460 0.048 0.000 1.271 140 Y HN -0.358 nan 8.280 nan 0.000 0.467 141 V N 2.089 122.112 119.914 0.182 0.000 2.487 141 V HA 0.892 5.012 4.120 0.000 0.000 0.298 141 V C -1.070 175.082 176.094 0.097 0.000 1.028 141 V CA -0.582 61.783 62.300 0.109 0.000 0.860 141 V CB 1.075 32.935 31.823 0.062 0.000 0.991 141 V HN 0.908 nan 8.190 nan 0.000 0.427 142 A N 6.747 129.611 122.820 0.074 0.000 2.267 142 A HA 0.731 5.051 4.320 0.000 0.000 0.315 142 A C -0.545 177.052 177.584 0.021 0.000 1.297 142 A CA -0.507 51.558 52.037 0.046 0.000 0.865 142 A CB 1.015 20.041 19.000 0.043 0.000 1.165 142 A HN 1.095 nan 8.150 nan 0.000 0.513 143 V N 2.832 122.755 119.914 0.015 0.000 2.455 143 V HA 0.314 4.434 4.120 0.000 0.000 0.273 143 V C 0.093 176.182 176.094 -0.009 0.000 1.045 143 V CA 0.042 62.342 62.300 0.001 0.000 0.976 143 V CB 0.268 32.094 31.823 0.005 0.000 0.993 143 V HN 0.870 nan 8.190 nan 0.000 0.475 144 E N 5.684 125.868 120.200 -0.027 0.000 2.343 144 E HA 0.302 4.652 4.350 0.000 0.000 0.260 144 E C -2.861 173.714 176.600 -0.041 0.000 0.908 144 E CA -1.878 54.501 56.400 -0.035 0.000 0.814 144 E CB 2.408 32.072 29.700 -0.060 0.000 1.302 144 E HN 0.452 nan 8.360 nan 0.000 0.408 145 P HA 0.030 nan 4.420 nan 0.000 0.266 145 P C -2.089 175.197 177.300 -0.024 0.000 1.215 145 P CA -0.971 62.117 63.100 -0.020 0.000 0.763 145 P CB 0.486 32.180 31.700 -0.009 0.000 0.806 146 P HA -0.188 nan 4.420 nan 0.000 0.218 146 P C 0.785 178.081 177.300 -0.007 0.000 1.148 146 P CA 1.409 64.493 63.100 -0.028 0.000 0.822 146 P CB -0.057 31.624 31.700 -0.031 0.000 0.784 147 E N -0.845 119.352 120.200 -0.005 0.000 2.409 147 E HA -0.066 4.284 4.350 0.000 0.000 0.198 147 E C 1.479 178.084 176.600 0.007 0.000 1.024 147 E CA 0.780 57.181 56.400 0.002 0.000 0.861 147 E CB -0.811 28.889 29.700 0.001 0.000 0.788 147 E HN 0.314 nan 8.360 nan 0.000 0.521 148 L N -0.095 121.132 121.223 0.008 0.000 2.701 148 L HA 0.155 4.495 4.340 0.000 0.000 0.238 148 L C 1.370 178.254 176.870 0.024 0.000 1.106 148 L CA -0.255 54.593 54.840 0.013 0.000 0.898 148 L CB -0.022 42.042 42.059 0.009 0.000 1.188 148 L HN 0.080 nan 8.230 nan 0.000 0.508 149 I N 1.507 122.093 120.570 0.026 0.000 2.354 149 I HA -0.301 3.869 4.170 0.000 0.000 0.258 149 I C 1.739 177.902 176.117 0.077 0.000 1.111 149 I CA 2.177 63.508 61.300 0.051 0.000 1.390 149 I CB -1.124 36.908 38.000 0.054 0.000 1.072 149 I HN 0.416 nan 8.210 nan 0.000 0.441 150 G N -1.242 107.597 108.800 0.064 0.000 3.873 150 G HA2 -0.008 3.952 3.960 0.000 0.000 0.232 150 G HA3 -0.008 3.952 3.960 0.000 0.000 0.232 150 G C 1.174 176.105 174.900 0.052 0.000 1.097 150 G CA 0.614 45.760 45.100 0.076 0.000 0.889 150 G HN 0.353 nan 8.290 nan 0.000 0.532 151 T N -1.803 112.773 114.554 0.037 0.000 3.025 151 T HA 0.250 4.600 4.350 0.000 0.000 0.270 151 T C 2.132 176.844 174.700 0.020 0.000 1.126 151 T CA 1.198 63.313 62.100 0.026 0.000 1.105 151 T CB -0.250 68.630 68.868 0.019 0.000 0.884 151 T HN 1.431 nan 8.240 nan 0.000 0.522 152 G N 1.261 110.073 108.800 0.021 0.000 2.162 152 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 152 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 152 G C 0.035 174.941 174.900 0.010 0.000 0.976 152 G CA 0.123 45.231 45.100 0.012 0.000 0.655 152 G HN 0.690 nan 8.290 nan 0.000 0.533 153 I N 1.860 122.437 120.570 0.011 0.000 2.297 153 I HA 0.268 4.438 4.170 0.000 0.000 0.291 153 I C -2.015 174.107 176.117 0.009 0.000 1.033 153 I CA -2.309 58.996 61.300 0.009 0.000 1.253 153 I CB 1.353 39.358 38.000 0.009 0.000 1.396 153 I HN -0.161 nan 8.210 nan 0.000 0.476 154 P HA -0.082 nan 4.420 nan 0.000 0.264 154 P C 1.091 178.394 177.300 0.006 0.000 1.183 154 P CA -0.018 63.085 63.100 0.006 0.000 0.763 154 P CB 0.650 32.353 31.700 0.005 0.000 0.807 155 V N 1.225 121.142 119.914 0.005 0.000 2.719 155 V HA -0.160 3.960 4.120 0.000 0.000 0.252 155 V C 1.726 177.822 176.094 0.004 0.000 1.065 155 V CA 1.909 64.211 62.300 0.004 0.000 1.086 155 V CB -1.621 30.204 31.823 0.003 0.000 0.700 155 V HN 0.536 nan 8.190 nan 0.000 0.467 156 S N 0.073 115.775 115.700 0.004 0.000 2.428 156 S HA -0.066 4.404 4.470 0.000 0.000 0.230 156 S C 1.881 176.483 174.600 0.004 0.000 1.014 156 S CA 1.102 59.304 58.200 0.004 0.000 0.957 156 S CB -0.331 62.871 63.200 0.004 0.000 0.784 156 S HN 0.682 nan 8.310 nan 0.000 0.499 157 K N 1.615 122.017 120.400 0.004 0.000 1.995 157 K HA 0.306 4.626 4.320 0.000 0.000 0.207 157 K C 0.879 177.482 176.600 0.004 0.000 1.041 157 K CA 0.936 57.225 56.287 0.004 0.000 0.942 157 K CB -0.187 32.316 32.500 0.004 0.000 0.731 157 K HN 0.405 nan 8.250 nan 0.000 0.439 158 A N 1.328 124.150 122.820 0.004 0.000 2.301 158 A HA 0.327 4.647 4.320 0.000 0.000 0.312 158 A C -0.663 176.923 177.584 0.003 0.000 1.182 158 A CA -0.287 51.752 52.037 0.003 0.000 0.826 158 A CB 0.408 19.410 19.000 0.004 0.000 1.134 158 A HN 0.381 nan 8.150 nan 0.000 0.501 159 K N 0.456 120.858 120.400 0.003 0.000 3.161 159 K HA -0.122 4.198 4.320 0.000 0.000 0.270 159 K C -2.155 174.447 176.600 0.002 0.000 1.115 159 K CA 0.734 57.022 56.287 0.002 0.000 0.789 159 K CB -1.573 30.928 32.500 0.001 0.000 1.256 159 K HN 0.513 nan 8.250 nan 0.000 0.492 160 P HA -0.183 nan 4.420 nan 0.000 0.222 160 P C 0.687 177.989 177.300 0.004 0.000 1.147 160 P CA 1.243 64.345 63.100 0.004 0.000 0.790 160 P CB 0.185 31.887 31.700 0.004 0.000 0.780 161 E N -0.648 119.554 120.200 0.003 0.000 2.160 161 E HA -0.127 4.223 4.350 0.000 0.000 0.195 161 E C 1.861 178.462 176.600 0.003 0.000 0.991 161 E CA 0.889 57.291 56.400 0.003 0.000 0.810 161 E CB -1.564 28.137 29.700 0.002 0.000 0.742 161 E HN 0.077 nan 8.360 nan 0.000 0.466 162 V N 0.920 120.835 119.914 0.002 0.000 2.594 162 V HA -0.218 3.902 4.120 0.000 0.000 0.253 162 V C 2.021 178.117 176.094 0.004 0.000 1.069 162 V CA 1.469 63.770 62.300 0.002 0.000 1.082 162 V CB -0.438 31.385 31.823 0.000 0.000 0.680 162 V HN 0.277 nan 8.190 nan 0.000 0.469 163 I N -0.750 119.823 120.570 0.005 0.000 2.339 163 I HA -0.124 4.046 4.170 0.000 0.000 0.245 163 I C 2.514 178.635 176.117 0.008 0.000 1.096 163 I CA 1.307 62.611 61.300 0.007 0.000 1.408 163 I CB -0.551 37.453 38.000 0.007 0.000 1.092 163 I HN 0.219 nan 8.210 nan 0.000 0.423 164 T N 1.062 115.620 114.554 0.006 0.000 2.708 164 T HA -0.117 4.233 4.350 0.000 0.000 0.266 164 T C 1.714 176.418 174.700 0.006 0.000 1.037 164 T CA 1.380 63.483 62.100 0.007 0.000 1.146 164 T CB -0.281 68.590 68.868 0.005 0.000 0.865 164 T HN 0.269 nan 8.240 nan 0.000 0.435 165 N N 0.756 119.460 118.700 0.005 0.000 2.223 165 N HA -0.059 4.681 4.740 0.000 0.000 0.185 165 N C 2.006 177.519 175.510 0.006 0.000 1.016 165 N CA 1.179 54.231 53.050 0.005 0.000 0.863 165 N CB -0.565 37.924 38.487 0.003 0.000 0.983 165 N HN 0.367 nan 8.380 nan 0.000 0.429 166 T N 1.265 115.823 114.554 0.007 0.000 2.701 166 T HA -0.032 4.318 4.350 0.000 0.000 0.263 166 T C 2.257 176.963 174.700 0.011 0.000 1.040 166 T CA 0.867 62.972 62.100 0.009 0.000 1.147 166 T CB -0.357 68.517 68.868 0.011 0.000 0.865 166 T HN -0.052 nan 8.240 nan 0.000 0.426 167 V N 1.831 121.752 119.914 0.012 0.000 2.324 167 V HA -0.244 3.876 4.120 0.000 0.000 0.250 167 V C 2.459 178.558 176.094 0.010 0.000 1.060 167 V CA 1.825 64.132 62.300 0.013 0.000 1.042 167 V CB -0.706 31.125 31.823 0.013 0.000 0.650 167 V HN 0.564 nan 8.190 nan 0.000 0.450 168 E N -0.043 120.161 120.200 0.008 0.000 2.015 168 E HA -0.157 4.193 4.350 0.000 0.000 0.191 168 E C 2.312 178.914 176.600 0.005 0.000 0.991 168 E CA 1.266 57.669 56.400 0.006 0.000 0.802 168 E CB -0.263 29.440 29.700 0.005 0.000 0.759 168 E HN 0.456 nan 8.360 nan 0.000 0.447 169 L N 0.935 122.161 121.223 0.005 0.000 2.012 169 L HA -0.217 4.123 4.340 0.000 0.000 0.210 169 L C 2.564 179.436 176.870 0.003 0.000 1.073 169 L CA 0.914 55.757 54.840 0.004 0.000 0.748 169 L CB -0.454 41.608 42.059 0.004 0.000 0.891 169 L HN 0.075 nan 8.230 nan 0.000 0.431 170 V N -0.043 119.875 119.914 0.005 0.000 2.295 170 V HA -0.338 3.782 4.120 0.000 0.000 0.246 170 V C 2.526 178.621 176.094 0.002 0.000 1.049 170 V CA 2.081 64.383 62.300 0.005 0.000 1.024 170 V CB -0.574 31.255 31.823 0.010 0.000 0.648 170 V HN 0.452 nan 8.190 nan 0.000 0.447 171 K N 0.268 120.670 120.400 0.003 0.000 2.103 171 K HA -0.268 4.052 4.320 0.000 0.000 0.207 171 K C 2.280 178.879 176.600 -0.001 0.000 1.048 171 K CA 1.957 58.245 56.287 0.001 0.000 0.930 171 K CB -0.159 32.343 32.500 0.003 0.000 0.716 171 K HN 0.412 nan 8.250 nan 0.000 0.444 172 K N 0.084 120.484 120.400 0.000 0.000 2.103 172 K HA -0.067 4.253 4.320 0.000 0.000 0.204 172 K C 1.780 178.379 176.600 -0.002 0.000 1.052 172 K CA 1.028 57.315 56.287 -0.001 0.000 0.945 172 K CB 0.236 32.736 32.500 0.000 0.000 0.722 172 K HN 0.009 nan 8.250 nan 0.000 0.443 173 V N 0.980 120.893 119.914 -0.002 0.000 2.346 173 V HA -0.063 4.057 4.120 0.000 0.000 0.244 173 V C 0.742 176.832 176.094 -0.007 0.000 1.037 173 V CA 0.983 63.281 62.300 -0.004 0.000 1.029 173 V CB -0.229 31.593 31.823 -0.003 0.000 0.663 173 V HN 0.391 nan 8.190 nan 0.000 0.454 174 N N -0.808 117.887 118.700 -0.008 0.000 2.664 174 N HA 0.240 4.980 4.740 0.000 0.000 0.268 174 N C -2.502 172.999 175.510 -0.015 0.000 1.222 174 N CA -1.223 51.819 53.050 -0.013 0.000 0.805 174 N CB 2.026 40.503 38.487 -0.017 0.000 1.399 174 N HN -0.059 nan 8.380 nan 0.000 0.547 175 P HA -0.065 nan 4.420 nan 0.000 0.221 175 P C 0.515 177.802 177.300 -0.021 0.000 1.145 175 P CA 1.200 64.293 63.100 -0.013 0.000 0.795 175 P CB 0.501 32.194 31.700 -0.010 0.000 0.775 176 E N -1.056 119.126 120.200 -0.031 0.000 2.299 176 E HA 0.015 4.365 4.350 0.000 0.000 0.193 176 E C 0.314 176.870 176.600 -0.073 0.000 0.998 176 E CA 0.176 56.548 56.400 -0.047 0.000 0.851 176 E CB 0.052 29.722 29.700 -0.050 0.000 0.795 176 E HN 0.081 nan 8.360 nan 0.000 0.492 177 V N 2.919 122.795 119.914 -0.063 0.000 2.614 177 V HA 0.035 4.155 4.120 0.000 0.000 0.291 177 V C 0.374 176.438 176.094 -0.050 0.000 1.049 177 V CA 0.008 62.261 62.300 -0.079 0.000 1.038 177 V CB 0.960 32.757 31.823 -0.044 0.000 0.980 177 V HN 0.036 nan 8.190 nan 0.000 0.481 178 K N 3.285 123.648 120.400 -0.062 0.000 2.123 178 K HA 0.646 4.966 4.320 0.000 0.000 0.259 178 K C -0.808 175.866 176.600 0.123 0.000 0.960 178 K CA -0.626 55.689 56.287 0.047 0.000 0.872 178 K CB 2.213 34.781 32.500 0.113 0.000 1.079 178 K HN 0.388 nan 8.250 nan 0.000 0.440 179 V N 3.776 123.753 119.914 0.105 0.000 2.483 179 V HA 0.499 4.619 4.120 0.000 0.000 0.295 179 V C 0.053 176.195 176.094 0.080 0.000 1.035 179 V CA -0.836 61.517 62.300 0.088 0.000 0.896 179 V CB 1.386 33.238 31.823 0.050 0.000 0.986 179 V HN 0.505 nan 8.190 nan 0.000 0.447 180 L N 3.865 125.125 121.223 0.063 0.000 2.309 180 L HA 0.819 5.159 4.340 0.000 0.000 0.261 180 L C -0.461 176.418 176.870 0.015 0.000 1.021 180 L CA -0.607 54.245 54.840 0.021 0.000 0.823 180 L CB 2.352 44.400 42.059 -0.018 0.000 1.366 180 L HN 0.855 nan 8.230 nan 0.000 0.423 181 C N -0.970 118.331 119.300 0.002 0.000 2.889 181 C HA 1.032 5.492 4.460 0.000 0.000 0.307 181 C C 0.069 175.060 174.990 0.000 0.000 1.251 181 C CA -0.452 58.568 59.018 0.004 0.000 1.593 181 C CB 0.951 28.694 27.740 0.005 0.000 2.104 181 C HN 0.948 nan 8.230 nan 0.000 0.476 182 G N -0.151 108.651 108.800 0.004 0.000 2.725 182 G HA2 0.984 4.944 3.960 0.000 0.000 0.288 182 G HA3 0.984 4.944 3.960 0.000 0.000 0.288 182 G C -0.538 174.370 174.900 0.014 0.000 1.399 182 G CA -0.123 44.985 45.100 0.012 0.000 0.859 182 G HN 2.698 nan 8.290 nan 0.000 0.479 183 A N -1.735 121.101 122.820 0.027 0.000 2.433 183 A HA 0.482 4.802 4.320 0.000 0.000 0.685 183 A C 1.409 179.005 177.584 0.020 0.000 0.144 183 A CA 1.096 53.150 52.037 0.028 0.000 0.043 183 A CB -1.245 17.764 19.000 0.015 0.000 3.967 183 A HN 2.963 nan 8.150 nan 0.000 0.547 184 G N 0.581 109.395 108.800 0.024 0.000 2.205 184 G HA2 -0.125 3.835 3.960 0.000 0.000 0.261 184 G HA3 -0.125 3.835 3.960 0.000 0.000 0.261 184 G C 0.261 175.166 174.900 0.008 0.000 0.980 184 G CA 0.292 45.401 45.100 0.015 0.000 0.632 184 G HN 1.920 nan 8.290 nan 0.000 0.533 185 I N 2.467 123.041 120.570 0.007 0.000 2.581 185 I HA 0.294 4.464 4.170 0.000 0.000 0.285 185 I C 1.457 177.571 176.117 -0.005 0.000 1.129 185 I CA 1.439 62.739 61.300 0.000 0.000 1.397 185 I CB 0.638 38.636 38.000 -0.003 0.000 1.399 185 I HN 0.442 nan 8.210 nan 0.000 0.537 186 S N 2.430 118.127 115.700 -0.005 0.000 2.648 186 S HA 0.142 4.612 4.470 0.000 0.000 0.270 186 S C 0.670 175.268 174.600 -0.003 0.000 1.082 186 S CA -0.310 57.885 58.200 -0.009 0.000 1.116 186 S CB 0.557 63.751 63.200 -0.010 0.000 1.040 186 S HN 0.509 nan 8.310 nan 0.000 0.572 187 T N 1.610 116.164 114.554 0.001 0.000 2.929 187 T HA 0.593 4.943 4.350 0.000 0.000 0.284 187 T C 1.379 176.085 174.700 0.009 0.000 1.014 187 T CA -0.054 62.051 62.100 0.007 0.000 1.051 187 T CB 1.449 70.321 68.868 0.007 0.000 1.028 187 T HN 0.284 nan 8.240 nan 0.000 0.485 188 G N 0.520 109.330 108.800 0.016 0.000 2.448 188 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 188 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 188 G C 1.195 176.104 174.900 0.014 0.000 1.127 188 G CA 0.615 45.726 45.100 0.018 0.000 0.766 188 G HN 0.815 nan 8.290 nan 0.000 0.552 189 E N 0.484 120.692 120.200 0.012 0.000 2.072 189 E HA -0.128 4.222 4.350 0.000 0.000 0.191 189 E C 1.738 178.342 176.600 0.007 0.000 0.985 189 E CA 1.091 57.497 56.400 0.010 0.000 0.801 189 E CB 0.021 29.726 29.700 0.009 0.000 0.750 189 E HN 0.309 nan 8.360 nan 0.000 0.452 190 D N 0.121 120.525 120.400 0.006 0.000 2.144 190 D HA -0.143 4.497 4.640 0.000 0.000 0.199 190 D C 2.054 178.356 176.300 0.002 0.000 0.984 190 D CA 0.900 54.902 54.000 0.004 0.000 0.834 190 D CB -0.143 40.658 40.800 0.002 0.000 0.955 190 D HN 0.138 nan 8.370 nan 0.000 0.465 191 V N 1.160 121.075 119.914 0.001 0.000 2.427 191 V HA -0.213 3.907 4.120 0.000 0.000 0.248 191 V C 2.473 178.568 176.094 0.002 0.000 1.051 191 V CA 1.420 63.719 62.300 -0.002 0.000 1.048 191 V CB -0.406 31.415 31.823 -0.003 0.000 0.666 191 V HN 0.168 nan 8.190 nan 0.000 0.456 192 K N 0.249 120.652 120.400 0.006 0.000 2.025 192 K HA -0.184 4.136 4.320 0.000 0.000 0.207 192 K C 2.252 178.856 176.600 0.007 0.000 1.049 192 K CA 1.421 57.712 56.287 0.008 0.000 0.933 192 K CB -0.076 32.430 32.500 0.010 0.000 0.714 192 K HN 0.392 nan 8.250 nan 0.000 0.438 193 K N 0.305 120.709 120.400 0.006 0.000 2.002 193 K HA -0.131 4.189 4.320 0.000 0.000 0.209 193 K C 2.250 178.854 176.600 0.005 0.000 1.048 193 K CA 1.305 57.595 56.287 0.006 0.000 0.930 193 K CB -0.296 32.207 32.500 0.005 0.000 0.714 193 K HN 0.198 nan 8.250 nan 0.000 0.438 194 A N 1.832 124.654 122.820 0.004 0.000 1.896 194 A HA -0.242 4.078 4.320 0.000 0.000 0.220 194 A C 2.183 179.770 177.584 0.006 0.000 1.206 194 A CA 1.889 53.929 52.037 0.004 0.000 0.647 194 A CB -0.912 18.088 19.000 0.000 0.000 0.828 194 A HN 0.253 nan 8.150 nan 0.000 0.455 195 I N -0.654 119.919 120.570 0.005 0.000 2.286 195 I HA -0.255 3.915 4.170 0.000 0.000 0.248 195 I C 2.480 178.603 176.117 0.010 0.000 1.115 195 I CA 1.623 62.928 61.300 0.008 0.000 1.392 195 I CB -0.568 37.436 38.000 0.008 0.000 1.065 195 I HN 0.453 nan 8.210 nan 0.000 0.418 196 E N 0.995 121.200 120.200 0.009 0.000 2.085 196 E HA -0.198 4.152 4.350 0.000 0.000 0.194 196 E C 2.089 178.694 176.600 0.009 0.000 0.994 196 E CA 1.110 57.515 56.400 0.009 0.000 0.801 196 E CB -0.189 29.515 29.700 0.008 0.000 0.743 196 E HN 0.496 nan 8.360 nan 0.000 0.453 197 L N -0.252 120.976 121.223 0.008 0.000 2.633 197 L HA -0.002 4.338 4.340 0.000 0.000 0.235 197 L C 1.436 178.312 176.870 0.010 0.000 1.163 197 L CA 0.625 55.470 54.840 0.008 0.000 0.859 197 L CB -0.238 41.825 42.059 0.008 0.000 0.973 197 L HN 0.379 nan 8.230 nan 0.000 0.451 198 G N -1.210 107.597 108.800 0.012 0.000 2.184 198 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 198 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 198 G C 0.346 175.257 174.900 0.019 0.000 0.995 198 G CA 0.014 45.123 45.100 0.015 0.000 0.651 198 G HN 0.230 nan 8.290 nan 0.000 0.511 199 T N -0.041 114.524 114.554 0.018 0.000 2.828 199 T HA 0.429 4.779 4.350 0.000 0.000 0.290 199 T C 1.284 175.999 174.700 0.025 0.000 1.019 199 T CA 0.492 62.605 62.100 0.022 0.000 1.031 199 T CB 2.079 70.955 68.868 0.014 0.000 1.001 199 T HN 0.277 nan 8.240 nan 0.000 0.531 200 V N 0.866 120.801 119.914 0.034 0.000 3.578 200 V HA 0.475 4.595 4.120 0.000 0.000 0.290 200 V C 0.884 176.981 176.094 0.004 0.000 1.376 200 V CA 0.982 63.305 62.300 0.038 0.000 1.083 200 V CB -0.191 31.684 31.823 0.088 0.000 0.911 200 V HN 1.143 nan 8.190 nan 0.000 0.433 201 G N -0.809 107.982 108.800 -0.014 0.000 2.333 201 G HA2 0.391 4.351 3.960 0.000 0.000 0.288 201 G HA3 0.391 4.351 3.960 0.000 0.000 0.288 201 G C -1.900 172.970 174.900 -0.049 0.000 1.286 201 G CA -0.053 45.019 45.100 -0.048 0.000 0.865 201 G HN -0.059 nan 8.290 nan 0.000 0.506 202 V N -0.056 119.815 119.914 -0.071 0.000 2.925 202 V HA 0.748 4.868 4.120 0.000 0.000 0.311 202 V C -1.140 174.910 176.094 -0.074 0.000 1.104 202 V CA -0.738 61.529 62.300 -0.055 0.000 0.954 202 V CB 1.938 33.739 31.823 -0.037 0.000 1.022 202 V HN 1.036 nan 8.190 nan 0.000 0.427 203 L N 6.040 127.236 121.223 -0.045 0.000 2.319 203 L HA 0.879 5.219 4.340 0.000 0.000 0.281 203 L C -0.935 175.938 176.870 0.005 0.000 1.005 203 L CA -0.020 54.800 54.840 -0.034 0.000 0.828 203 L CB 1.108 43.162 42.059 -0.008 0.000 1.227 203 L HN 0.628 nan 8.230 nan 0.000 0.415 204 L N 3.640 124.867 121.223 0.008 0.000 2.397 204 L HA 1.118 5.458 4.340 0.000 0.000 0.251 204 L C -0.258 176.641 176.870 0.048 0.000 1.064 204 L CA 0.175 55.032 54.840 0.028 0.000 0.859 204 L CB 1.185 43.244 42.059 0.001 0.000 1.468 204 L HN 0.485 nan 8.230 nan 0.000 0.411 205 A N -0.030 122.817 122.820 0.046 0.000 1.714 205 A HA 0.319 4.639 4.320 0.000 0.000 0.158 205 A C 1.612 179.135 177.584 -0.101 0.000 1.763 205 A CA 0.766 52.830 52.037 0.045 0.000 1.419 205 A CB -0.890 18.217 19.000 0.177 0.000 1.113 205 A HN 1.058 nan 8.150 nan 0.000 0.895 206 S N 0.718 116.342 115.700 -0.128 0.000 2.392 206 S HA -0.109 4.361 4.470 0.000 0.000 0.232 206 S C 1.992 176.479 174.600 -0.188 0.000 1.041 206 S CA 1.943 59.980 58.200 -0.271 0.000 1.026 206 S CB -1.382 61.747 63.200 -0.119 0.000 0.845 206 S HN 1.315 nan 8.310 nan 0.000 0.465 207 G N 0.985 109.725 108.800 -0.099 0.000 2.503 207 G HA2 -0.147 3.813 3.960 0.000 0.000 0.221 207 G HA3 -0.147 3.813 3.960 0.000 0.000 0.221 207 G C 1.347 176.191 174.900 -0.094 0.000 1.131 207 G CA 1.320 46.375 45.100 -0.075 0.000 0.756 207 G HN 0.545 nan 8.290 nan 0.000 0.572 208 V N -0.761 119.082 119.914 -0.119 0.000 2.521 208 V HA -0.001 4.119 4.120 0.000 0.000 0.239 208 V C 2.843 178.815 176.094 -0.203 0.000 1.053 208 V CA 1.715 63.937 62.300 -0.130 0.000 1.073 208 V CB -0.454 31.305 31.823 -0.107 0.000 0.746 208 V HN 0.326 nan 8.190 nan 0.000 0.476 209 T N 0.075 114.454 114.554 -0.290 0.000 2.778 209 T HA -0.196 4.154 4.350 0.000 0.000 0.269 209 T C 1.634 176.105 174.700 -0.383 0.000 1.050 209 T CA 1.485 63.328 62.100 -0.427 0.000 1.137 209 T CB -0.139 68.311 68.868 -0.697 0.000 0.860 209 T HN 0.346 nan 8.240 nan 0.000 0.468 210 K N 0.362 120.569 120.400 -0.322 0.000 2.353 210 K HA 0.374 4.694 4.320 0.000 0.000 0.195 210 K C 0.654 177.176 176.600 -0.130 0.000 1.031 210 K CA -0.103 56.055 56.287 -0.215 0.000 1.079 210 K CB 0.501 32.888 32.500 -0.188 0.000 0.857 210 K HN 0.249 nan 8.250 nan 0.000 0.535 211 A N 2.087 124.834 122.820 -0.123 0.000 2.520 211 A HA 0.034 4.354 4.320 0.000 0.000 0.245 211 A C 1.027 178.575 177.584 -0.060 0.000 1.072 211 A CA 0.054 52.047 52.037 -0.075 0.000 0.761 211 A CB 0.314 19.277 19.000 -0.062 0.000 1.004 211 A HN 0.153 nan 8.150 nan 0.000 0.499 212 K N 0.580 120.957 120.400 -0.038 0.000 2.103 212 K HA -0.152 4.168 4.320 0.000 0.000 0.207 212 K C -0.058 176.530 176.600 -0.020 0.000 1.048 212 K CA 1.766 58.036 56.287 -0.028 0.000 0.930 212 K CB 0.092 32.582 32.500 -0.017 0.000 0.716 212 K HN 0.791 nan 8.250 nan 0.000 0.444 213 D N -0.598 119.796 120.400 -0.010 0.000 2.404 213 D HA 0.166 4.806 4.640 0.000 0.000 0.267 213 D C -2.214 174.098 176.300 0.020 0.000 1.194 213 D CA -2.522 51.485 54.000 0.011 0.000 0.910 213 D CB 1.368 42.185 40.800 0.028 0.000 1.090 213 D HN -0.233 nan 8.370 nan 0.000 0.511 214 P HA -0.210 nan 4.420 nan 0.000 0.216 214 P C 1.194 178.503 177.300 0.014 0.000 1.157 214 P CA 1.100 64.183 63.100 -0.029 0.000 0.880 214 P CB 0.371 32.029 31.700 -0.069 0.000 0.791 215 E N -0.072 120.179 120.200 0.086 0.000 2.038 215 E HA -0.277 4.073 4.350 0.000 0.000 0.195 215 E C 2.115 178.988 176.600 0.455 0.000 1.000 215 E CA 1.434 57.959 56.400 0.208 0.000 0.803 215 E CB -0.273 29.664 29.700 0.395 0.000 0.750 215 E HN 0.096 nan 8.360 nan 0.000 0.448 216 K N 0.083 120.710 120.400 0.378 0.000 2.063 216 K HA -0.183 4.137 4.320 0.000 0.000 0.208 216 K C 2.013 178.753 176.600 0.232 0.000 1.048 216 K CA 1.325 57.812 56.287 0.334 0.000 0.928 216 K CB -0.205 32.377 32.500 0.137 0.000 0.713 216 K HN 0.152 nan 8.250 nan 0.000 0.442 217 A N 1.278 124.165 122.820 0.112 0.000 1.902 217 A HA -0.115 4.205 4.320 0.000 0.000 0.217 217 A C 2.090 179.684 177.584 0.017 0.000 1.181 217 A CA 1.507 53.570 52.037 0.043 0.000 0.623 217 A CB -0.521 18.475 19.000 -0.007 0.000 0.818 217 A HN 0.368 nan 8.150 nan 0.000 0.443 218 I N -2.333 118.210 120.570 -0.044 0.000 2.252 218 I HA -0.284 3.886 4.170 0.000 0.000 0.245 218 I C 2.407 178.429 176.117 -0.158 0.000 1.102 218 I CA 1.225 62.426 61.300 -0.165 0.000 1.385 218 I CB -0.397 37.410 38.000 -0.320 0.000 1.064 218 I HN 0.537 nan 8.210 nan 0.000 0.414 219 W N 1.024 122.324 121.300 0.001 0.000 2.363 219 W HA -0.218 4.442 4.660 0.000 0.000 0.296 219 W C 2.419 178.937 176.519 -0.002 0.000 1.212 219 W CA 1.108 58.454 57.345 0.001 0.000 1.260 219 W CB -0.535 28.924 29.460 -0.002 0.000 1.131 219 W HN 0.175 nan 8.180 nan 0.000 0.530 220 D N 0.638 121.163 120.400 0.207 0.000 2.092 220 D HA -0.177 4.463 4.640 0.000 0.000 0.193 220 D C 2.051 178.393 176.300 0.070 0.000 0.994 220 D CA 1.484 55.553 54.000 0.115 0.000 0.828 220 D CB -0.285 40.561 40.800 0.077 0.000 0.963 220 D HN 0.138 nan 8.370 nan 0.000 0.450 221 L N 0.322 121.567 121.223 0.037 0.000 2.012 221 L HA -0.199 4.141 4.340 0.000 0.000 0.210 221 L C 2.785 179.662 176.870 0.011 0.000 1.073 221 L CA 0.822 55.666 54.840 0.007 0.000 0.748 221 L CB -0.440 41.604 42.059 -0.024 0.000 0.891 221 L HN -0.023 nan 8.230 nan 0.000 0.431 222 V N -0.350 119.572 119.914 0.013 0.000 2.626 222 V HA -0.233 3.887 4.120 0.000 0.000 0.252 222 V C 2.632 178.763 176.094 0.062 0.000 1.067 222 V CA 1.734 64.048 62.300 0.024 0.000 1.081 222 V CB -0.614 31.214 31.823 0.008 0.000 0.686 222 V HN 0.651 nan 8.190 nan 0.000 0.468 223 S N 1.244 116.998 115.700 0.089 0.000 2.469 223 S HA -0.072 4.398 4.470 0.000 0.000 0.238 223 S C 1.768 176.397 174.600 0.049 0.000 0.998 223 S CA 1.179 59.428 58.200 0.080 0.000 0.957 223 S CB -0.546 62.704 63.200 0.083 0.000 0.764 223 S HN 0.577 nan 8.310 nan 0.000 0.514 224 G N 0.550 109.372 108.800 0.037 0.000 3.210 224 G HA2 0.462 4.422 3.960 0.000 0.000 0.220 224 G HA3 0.462 4.422 3.960 0.000 0.000 0.220 224 G C 0.249 175.162 174.900 0.020 0.000 1.200 224 G CA -0.206 44.909 45.100 0.024 0.000 0.834 224 G HN 0.535 nan 8.290 nan 0.000 0.524 225 I N 0.000 120.586 120.570 0.026 0.000 2.984 225 I HA 0.000 4.170 4.170 0.000 0.000 0.288 225 I CA 0.000 61.314 61.300 0.023 0.000 1.566 225 I CB 0.000 38.011 38.000 0.019 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494