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_C 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 0.000 177.608 177.584 0.041 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 0.020 0.000 0.831 3 K N -0.211 120.235 120.400 0.077 0.000 2.536 3 K HA 0.683 5.003 4.320 -0.000 0.000 0.269 3 K C -1.439 175.265 176.600 0.173 0.000 0.965 3 K CA -0.674 55.698 56.287 0.141 0.000 0.860 3 K CB 2.261 34.806 32.500 0.075 0.000 1.423 3 K HN 0.558 nan 8.250 nan 0.000 0.438 4 L N 1.253 122.634 121.223 0.263 0.000 2.375 4 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 4 L C 0.271 177.202 176.870 0.102 0.000 1.058 4 L CA -0.804 54.122 54.840 0.143 0.000 0.803 4 L CB 0.902 43.001 42.059 0.067 0.000 1.212 4 L HN 0.464 nan 8.230 nan 0.000 0.451 5 K N 2.060 122.490 120.400 0.050 0.000 2.307 5 K HA -0.035 4.285 4.320 -0.000 0.000 0.285 5 K C 0.735 177.356 176.600 0.034 0.000 1.073 5 K CA -0.203 56.112 56.287 0.046 0.000 0.996 5 K CB 0.419 32.944 32.500 0.043 0.000 0.994 5 K HN 0.512 nan 8.250 nan 0.000 0.452 6 E N 2.629 122.862 120.200 0.056 0.000 2.786 6 E HA -0.239 4.111 4.350 -0.000 0.000 0.237 6 E C -1.562 175.044 176.600 0.011 0.000 0.950 6 E CA 1.653 58.084 56.400 0.051 0.000 1.380 6 E CB -1.970 27.757 29.700 0.046 0.000 1.351 6 E HN 0.642 nan 8.360 nan 0.000 0.484 7 P HA 0.032 nan 4.420 nan 0.000 0.259 7 P C -0.440 176.829 177.300 -0.052 0.000 1.211 7 P CA 0.724 63.809 63.100 -0.025 0.000 0.810 7 P CB -0.153 31.534 31.700 -0.022 0.000 0.815 8 I N 4.576 125.097 120.570 -0.082 0.000 2.441 8 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 8 I C 0.075 176.110 176.117 -0.136 0.000 0.994 8 I CA -0.760 60.457 61.300 -0.138 0.000 1.144 8 I CB 1.850 39.710 38.000 -0.234 0.000 1.314 8 I HN 0.073 nan 8.210 nan 0.000 0.445 9 I N 5.316 125.802 120.570 -0.140 0.000 2.437 9 I HA 0.412 4.582 4.170 -0.000 0.000 0.279 9 I C -0.005 176.021 176.117 -0.151 0.000 1.028 9 I CA -0.422 60.809 61.300 -0.116 0.000 1.142 9 I CB 1.352 39.305 38.000 -0.078 0.000 1.266 9 I HN 0.577 nan 8.210 nan 0.000 0.461 10 A N 8.114 130.830 122.820 -0.172 0.000 2.258 10 A HA 0.737 5.057 4.320 -0.000 0.000 0.316 10 A C -0.214 177.307 177.584 -0.104 0.000 1.279 10 A CA -0.437 51.471 52.037 -0.216 0.000 0.876 10 A CB 0.426 19.232 19.000 -0.324 0.000 1.170 10 A HN 0.631 nan 8.150 nan 0.000 0.520 11 I N 2.924 123.462 120.570 -0.053 0.000 2.304 11 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 11 I C 0.106 176.291 176.117 0.114 0.000 1.018 11 I CA -0.524 60.822 61.300 0.076 0.000 1.260 11 I CB 1.093 39.215 38.000 0.203 0.000 1.390 11 I HN 0.632 nan 8.210 nan 0.000 0.475 12 N N 6.482 125.263 118.700 0.134 0.000 2.437 12 N HA 0.153 4.893 4.740 -0.000 0.000 0.243 12 N C 0.438 176.148 175.510 0.333 0.000 1.041 12 N CA -0.203 52.932 53.050 0.141 0.000 0.940 12 N CB 0.430 38.963 38.487 0.076 0.000 1.133 12 N HN 0.294 nan 8.380 nan 0.000 0.506 13 F N 3.239 123.218 119.950 0.048 0.000 2.451 13 F HA -0.010 4.517 4.527 0.000 0.000 0.299 13 F C 1.663 177.578 175.800 0.190 0.000 1.101 13 F CA 0.272 58.332 58.000 0.100 0.000 1.436 13 F CB -0.552 38.488 39.000 0.067 0.000 1.074 13 F HN 0.510 nan 8.300 nan 0.000 0.553 14 K N -0.868 119.696 120.400 0.273 0.000 1.699 14 K HA -0.357 3.963 4.320 -0.000 0.000 0.127 14 K C 0.986 177.617 176.600 0.052 0.000 1.157 14 K CA 1.883 58.223 56.287 0.087 0.000 0.341 14 K CB -1.627 30.901 32.500 0.047 0.000 0.645 14 K HN 0.154 nan 8.250 nan 0.000 0.848 15 T N 0.132 114.632 114.554 -0.091 0.000 3.399 15 T HA 0.296 4.646 4.350 -0.000 0.000 0.305 15 T C -1.145 173.499 174.700 -0.093 0.000 0.983 15 T CA -0.233 61.820 62.100 -0.078 0.000 0.967 15 T CB -0.029 68.767 68.868 -0.121 0.000 1.186 15 T HN 0.264 nan 8.240 nan 0.000 0.504 16 Y N 0.760 121.066 120.300 0.009 0.000 2.511 16 Y HA 0.166 4.716 4.550 -0.000 0.000 0.332 16 Y C 1.509 177.398 175.900 -0.019 0.000 1.177 16 Y CA -0.532 57.560 58.100 -0.013 0.000 1.422 16 Y CB 0.342 38.781 38.460 -0.035 0.000 1.271 16 Y HN 0.119 nan 8.280 nan 0.000 0.550 17 I N 1.969 122.620 120.570 0.135 0.000 2.454 17 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 17 I C 1.551 177.696 176.117 0.047 0.000 1.156 17 I CA 1.499 62.840 61.300 0.068 0.000 1.433 17 I CB -0.216 37.812 38.000 0.046 0.000 1.082 17 I HN 0.678 nan 8.210 nan 0.000 0.432 18 E N 0.511 120.738 120.200 0.045 0.000 2.347 18 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 18 E C 1.198 177.741 176.600 -0.095 0.000 1.008 18 E CA 0.922 57.301 56.400 -0.035 0.000 0.852 18 E CB -0.160 29.492 29.700 -0.080 0.000 0.783 18 E HN 0.494 nan 8.360 nan 0.000 0.505 19 A N 0.588 123.372 122.820 -0.060 0.000 2.855 19 A HA 0.315 4.635 4.320 -0.000 0.000 0.301 19 A C -0.175 177.438 177.584 0.049 0.000 1.076 19 A CA -0.428 51.512 52.037 -0.162 0.000 1.004 19 A CB 0.195 19.001 19.000 -0.325 0.000 1.152 19 A HN -0.019 nan 8.150 nan 0.000 0.531 20 T N -0.424 114.159 114.554 0.048 0.000 2.856 20 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 20 T C 1.239 175.979 174.700 0.066 0.000 1.008 20 T CA 0.412 62.558 62.100 0.077 0.000 0.997 20 T CB 1.593 70.494 68.868 0.055 0.000 0.992 20 T HN 1.341 nan 8.240 nan 0.000 0.454 21 G N 2.868 111.714 108.800 0.077 0.000 2.698 21 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.346 21 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.346 21 G C 1.171 176.107 174.900 0.060 0.000 1.287 21 G CA 1.211 46.349 45.100 0.063 0.000 0.990 21 G HN 0.746 nan 8.290 nan 0.000 0.545 22 K N 0.318 120.743 120.400 0.041 0.000 2.103 22 K HA -0.101 4.218 4.320 -0.000 0.000 0.207 22 K C 2.821 179.437 176.600 0.026 0.000 1.048 22 K CA 1.657 57.964 56.287 0.034 0.000 0.930 22 K CB -0.192 32.322 32.500 0.023 0.000 0.716 22 K HN 0.447 nan 8.250 nan 0.000 0.444 23 R N 0.180 120.688 120.500 0.014 0.000 2.148 23 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 23 R C 2.333 178.614 176.300 -0.032 0.000 1.103 23 R CA 0.954 57.045 56.100 -0.014 0.000 0.983 23 R CB -0.220 30.064 30.300 -0.026 0.000 0.874 23 R HN 0.174 nan 8.270 nan 0.000 0.451 24 A N 1.330 124.160 122.820 0.017 0.000 1.898 24 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 24 A C 2.050 179.735 177.584 0.168 0.000 1.181 24 A CA 0.870 52.953 52.037 0.077 0.000 0.620 24 A CB -0.369 18.779 19.000 0.246 0.000 0.819 24 A HN 0.214 nan 8.150 nan 0.000 0.442 25 L N 0.407 121.704 121.223 0.124 0.000 2.083 25 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 25 L C 2.092 179.014 176.870 0.086 0.000 1.083 25 L CA 2.313 57.221 54.840 0.113 0.000 0.752 25 L CB -0.763 41.340 42.059 0.075 0.000 0.899 25 L HN 0.536 nan 8.230 nan 0.000 0.433 26 E N -0.330 119.896 120.200 0.043 0.000 2.058 26 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 26 E C 2.246 178.857 176.600 0.018 0.000 0.997 26 E CA 1.872 58.284 56.400 0.019 0.000 0.801 26 E CB -0.279 29.415 29.700 -0.009 0.000 0.746 26 E HN 0.571 nan 8.360 nan 0.000 0.450 27 I N 1.088 121.644 120.570 -0.023 0.000 2.315 27 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 27 I C 2.555 178.749 176.117 0.128 0.000 1.117 27 I CA 0.820 62.096 61.300 -0.040 0.000 1.404 27 I CB -0.327 37.478 38.000 -0.324 0.000 1.071 27 I HN 0.079 nan 8.210 nan 0.000 0.419 28 A N 0.858 123.827 122.820 0.247 0.000 1.933 28 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 28 A C 2.324 179.997 177.584 0.148 0.000 1.175 28 A CA 1.584 53.777 52.037 0.261 0.000 0.628 28 A CB -0.392 18.750 19.000 0.236 0.000 0.814 28 A HN 0.318 nan 8.150 nan 0.000 0.444 29 K N -0.459 120.008 120.400 0.112 0.000 2.103 29 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 29 K C 2.298 178.951 176.600 0.088 0.000 1.052 29 K CA 0.894 57.234 56.287 0.088 0.000 0.945 29 K CB -0.258 32.281 32.500 0.065 0.000 0.722 29 K HN 0.439 nan 8.250 nan 0.000 0.443 30 A N 1.551 124.419 122.820 0.080 0.000 1.877 30 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 30 A C 2.365 180.016 177.584 0.113 0.000 1.186 30 A CA 1.884 53.968 52.037 0.078 0.000 0.620 30 A CB -0.696 18.335 19.000 0.052 0.000 0.822 30 A HN 0.325 nan 8.150 nan 0.000 0.443 31 A N -0.355 122.539 122.820 0.123 0.000 1.902 31 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 31 A C 2.062 179.741 177.584 0.158 0.000 1.181 31 A CA 1.843 53.961 52.037 0.135 0.000 0.623 31 A CB -0.581 18.500 19.000 0.136 0.000 0.818 31 A HN 0.684 nan 8.150 nan 0.000 0.443 32 E N -0.126 120.165 120.200 0.151 0.000 2.110 32 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 32 E C 2.058 178.781 176.600 0.206 0.000 0.988 32 E CA 1.467 57.982 56.400 0.191 0.000 0.804 32 E CB -0.139 29.648 29.700 0.146 0.000 0.745 32 E HN 0.635 nan 8.360 nan 0.000 0.458 33 K N 0.257 120.747 120.400 0.150 0.000 2.002 33 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 33 K C 2.081 178.781 176.600 0.168 0.000 1.048 33 K CA 1.595 57.958 56.287 0.126 0.000 0.930 33 K CB -0.074 32.482 32.500 0.093 0.000 0.714 33 K HN 0.046 nan 8.250 nan 0.000 0.438 34 V N 1.075 121.123 119.914 0.223 0.000 2.469 34 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 34 V C 2.143 178.364 176.094 0.211 0.000 1.064 34 V CA 1.886 64.373 62.300 0.313 0.000 1.066 34 V CB -0.749 31.254 31.823 0.301 0.000 0.667 34 V HN 0.417 nan 8.190 nan 0.000 0.461 35 Y N 1.344 121.695 120.300 0.085 0.000 2.184 35 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 35 Y C 2.433 178.365 175.900 0.054 0.000 1.129 35 Y CA 1.606 59.732 58.100 0.043 0.000 1.144 35 Y CB -0.342 38.136 38.460 0.030 0.000 0.995 35 Y HN 0.132 nan 8.280 nan 0.000 0.513 36 K N 0.301 120.549 120.400 -0.253 0.000 2.103 36 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 36 K C 1.083 177.568 176.600 -0.192 0.000 1.048 36 K CA 1.773 57.872 56.287 -0.313 0.000 0.930 36 K CB -0.226 32.230 32.500 -0.074 0.000 0.716 36 K HN 0.652 nan 8.250 nan 0.000 0.444 37 E N -0.501 119.680 120.200 -0.031 0.000 2.411 37 E HA 0.105 4.455 4.350 -0.000 0.000 0.204 37 E C 0.242 176.908 176.600 0.110 0.000 1.059 37 E CA 0.046 56.487 56.400 0.068 0.000 1.112 37 E CB 0.929 30.724 29.700 0.159 0.000 1.168 37 E HN -0.075 nan 8.360 nan 0.000 0.445 38 T N -1.260 113.269 114.554 -0.042 0.000 3.367 38 T HA 0.230 4.580 4.350 -0.000 0.000 0.273 38 T C 1.190 175.829 174.700 -0.102 0.000 0.879 38 T CA 0.274 62.325 62.100 -0.082 0.000 0.952 38 T CB 0.744 69.509 68.868 -0.171 0.000 1.236 38 T HN 0.390 nan 8.240 nan 0.000 0.532 39 G N 1.493 110.194 108.800 -0.164 0.000 2.225 39 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 39 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 39 G C 0.208 175.192 174.900 0.139 0.000 0.988 39 G CA 0.198 45.251 45.100 -0.077 0.000 0.625 39 G HN 0.642 nan 8.290 nan 0.000 0.527 40 V N 2.399 122.375 119.914 0.103 0.000 2.572 40 V HA 0.386 4.505 4.120 -0.000 0.000 0.291 40 V C 1.248 177.443 176.094 0.168 0.000 1.039 40 V CA 0.573 62.925 62.300 0.087 0.000 1.055 40 V CB 1.251 33.060 31.823 -0.024 0.000 0.969 40 V HN 0.343 nan 8.190 nan 0.000 0.482 41 T N 7.104 121.689 114.554 0.052 0.000 2.829 41 T HA 0.226 4.576 4.350 -0.000 0.000 0.293 41 T C -0.042 174.601 174.700 -0.094 0.000 0.970 41 T CA 0.279 62.341 62.100 -0.062 0.000 1.168 41 T CB -0.239 68.573 68.868 -0.093 0.000 0.911 41 T HN 0.318 nan 8.240 nan 0.000 0.535 42 I N 4.782 125.267 120.570 -0.143 0.000 2.448 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.281 42 I C 0.009 176.026 176.117 -0.167 0.000 1.027 42 I CA -0.730 60.505 61.300 -0.109 0.000 1.111 42 I CB 1.143 39.134 38.000 -0.015 0.000 1.236 42 I HN 0.315 nan 8.210 nan 0.000 0.452 43 V N 6.937 126.718 119.914 -0.221 0.000 2.567 43 V HA 0.443 4.563 4.120 -0.000 0.000 0.289 43 V C 0.232 176.187 176.094 -0.232 0.000 1.049 43 V CA -0.561 61.560 62.300 -0.298 0.000 0.969 43 V CB 2.551 34.018 31.823 -0.592 0.000 0.995 43 V HN 0.423 nan 8.190 nan 0.000 0.471 44 V N 3.531 123.317 119.914 -0.213 0.000 2.540 44 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 44 V C 0.112 175.992 176.094 -0.355 0.000 1.035 44 V CA -0.434 61.690 62.300 -0.293 0.000 0.873 44 V CB 1.921 33.579 31.823 -0.274 0.000 0.992 44 V HN 0.973 nan 8.190 nan 0.000 0.428 45 A N 7.490 130.024 122.820 -0.477 0.000 2.664 45 A HA 0.822 5.142 4.320 -0.000 0.000 0.338 45 A C -2.822 174.486 177.584 -0.459 0.000 1.280 45 A CA -1.535 50.324 52.037 -0.298 0.000 0.809 45 A CB 0.561 19.498 19.000 -0.105 0.000 1.114 45 A HN 0.587 nan 8.150 nan 0.000 0.479 46 P HA 0.259 nan 4.420 nan 0.000 0.276 46 P C -0.396 176.881 177.300 -0.039 0.000 1.252 46 P CA -0.438 62.495 63.100 -0.279 0.000 0.802 46 P CB 0.495 32.077 31.700 -0.196 0.000 1.035 47 Q N 0.491 120.332 119.800 0.068 0.000 2.361 47 Q HA 0.000 4.340 4.340 -0.000 0.000 0.276 47 Q C 1.049 177.067 176.000 0.031 0.000 1.022 47 Q CA -0.323 55.513 55.803 0.055 0.000 0.898 47 Q CB 0.182 28.964 28.738 0.073 0.000 1.246 47 Q HN 0.329 nan 8.270 nan 0.000 0.410 48 L N 3.879 125.117 121.223 0.025 0.000 2.051 48 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 48 L C 1.899 178.782 176.870 0.022 0.000 1.076 48 L CA 1.705 56.558 54.840 0.021 0.000 0.758 48 L CB -0.560 41.516 42.059 0.028 0.000 0.890 48 L HN 0.674 nan 8.230 nan 0.000 0.433 49 V N -0.695 119.235 119.914 0.027 0.000 3.026 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.265 49 V C 1.193 177.306 176.094 0.032 0.000 1.121 49 V CA 2.050 64.367 62.300 0.027 0.000 1.142 49 V CB -0.618 31.222 31.823 0.027 0.000 0.730 49 V HN 0.574 nan 8.190 nan 0.000 0.503 50 D N -1.590 118.832 120.400 0.037 0.000 2.474 50 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 50 D C 1.680 177.998 176.300 0.031 0.000 1.120 50 D CA 0.020 54.047 54.000 0.045 0.000 0.836 50 D CB 0.571 41.417 40.800 0.078 0.000 1.019 50 D HN 0.418 nan 8.370 nan 0.000 0.507 51 L N 1.136 122.367 121.223 0.013 0.000 1.990 51 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 51 L C 2.569 179.439 176.870 0.000 0.000 1.072 51 L CA 1.638 56.475 54.840 -0.005 0.000 0.755 51 L CB 0.050 42.101 42.059 -0.012 0.000 0.889 51 L HN -0.085 nan 8.230 nan 0.000 0.432 52 R N -0.267 120.236 120.500 0.005 0.000 2.080 52 R HA -0.268 4.072 4.340 -0.000 0.000 0.236 52 R C 2.441 178.749 176.300 0.013 0.000 1.137 52 R CA 2.365 58.469 56.100 0.006 0.000 0.943 52 R CB -0.494 29.811 30.300 0.008 0.000 0.846 52 R HN 0.491 nan 8.270 nan 0.000 0.431 53 M N 0.393 120.005 119.600 0.020 0.000 2.082 53 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 53 M C 1.933 178.252 176.300 0.032 0.000 1.069 53 M CA 1.885 57.201 55.300 0.027 0.000 1.102 53 M CB -0.179 32.442 32.600 0.034 0.000 1.336 53 M HN 0.310 nan 8.290 nan 0.000 0.404 54 I N 0.536 121.126 120.570 0.033 0.000 2.202 54 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 54 I C 2.701 178.831 176.117 0.022 0.000 1.091 54 I CA 1.183 62.505 61.300 0.037 0.000 1.368 54 I CB -0.656 37.362 38.000 0.030 0.000 1.058 54 I HN 0.438 nan 8.210 nan 0.000 0.410 55 A N 0.361 123.186 122.820 0.009 0.000 2.019 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 55 A C 2.071 179.662 177.584 0.012 0.000 1.164 55 A CA 1.475 53.516 52.037 0.005 0.000 0.644 55 A CB -0.506 18.492 19.000 -0.004 0.000 0.805 55 A HN 0.481 nan 8.150 nan 0.000 0.449 56 E N 0.023 120.232 120.200 0.016 0.000 2.435 56 E HA -0.033 4.316 4.350 -0.000 0.000 0.195 56 E C 1.097 177.712 176.600 0.024 0.000 1.029 56 E CA 0.843 57.254 56.400 0.018 0.000 0.865 56 E CB 0.012 29.722 29.700 0.017 0.000 0.833 56 E HN 0.714 nan 8.360 nan 0.000 0.510 57 S N -0.428 115.290 115.700 0.030 0.000 2.749 57 S HA 0.325 4.795 4.470 -0.000 0.000 0.246 57 S C -0.045 174.582 174.600 0.044 0.000 1.023 57 S CA -0.562 57.660 58.200 0.036 0.000 1.012 57 S CB 0.893 64.116 63.200 0.038 0.000 0.942 57 S HN -0.070 nan 8.310 nan 0.000 0.531 58 V N 1.017 120.955 119.914 0.041 0.000 2.932 58 V HA 0.349 4.469 4.120 -0.000 0.000 0.307 58 V C 0.069 176.188 176.094 0.041 0.000 1.147 58 V CA -0.638 61.692 62.300 0.049 0.000 0.951 58 V CB 2.389 34.243 31.823 0.051 0.000 1.031 58 V HN 0.316 nan 8.190 nan 0.000 0.426 59 E N 2.830 123.064 120.200 0.056 0.000 2.170 59 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 59 E C 0.925 177.518 176.600 -0.011 0.000 0.981 59 E CA 0.568 56.998 56.400 0.049 0.000 0.830 59 E CB 0.293 30.059 29.700 0.109 0.000 0.775 59 E HN 0.732 nan 8.360 nan 0.000 0.470 60 I N 0.390 120.931 120.570 -0.048 0.000 3.045 60 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 60 I C -2.370 173.693 176.117 -0.091 0.000 1.238 60 I CA -1.925 59.276 61.300 -0.166 0.000 1.396 60 I CB -0.243 37.660 38.000 -0.162 0.000 1.355 60 I HN -0.305 nan 8.210 nan 0.000 0.601 61 P HA 0.138 nan 4.420 nan 0.000 0.267 61 P C -0.875 176.468 177.300 0.072 0.000 1.205 61 P CA -0.066 63.052 63.100 0.029 0.000 0.765 61 P CB 0.813 32.557 31.700 0.073 0.000 0.828 62 V N 5.462 125.446 119.914 0.117 0.000 2.357 62 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 62 V C -0.249 175.971 176.094 0.210 0.000 1.018 62 V CA -0.317 62.038 62.300 0.091 0.000 0.841 62 V CB 0.358 32.181 31.823 0.001 0.000 0.991 62 V HN 0.352 nan 8.190 nan 0.000 0.437 63 F N 2.810 122.683 119.950 -0.128 0.000 2.425 63 F HA 0.781 5.308 4.527 0.000 0.000 0.331 63 F C 0.727 176.468 175.800 -0.099 0.000 1.085 63 F CA -0.827 57.115 58.000 -0.097 0.000 1.028 63 F CB 1.655 40.601 39.000 -0.089 0.000 1.177 63 F HN 0.539 nan 8.300 nan 0.000 0.487 64 A N 2.102 124.947 122.820 0.041 0.000 2.272 64 A HA 0.329 4.649 4.320 -0.000 0.000 0.275 64 A C 0.706 178.329 177.584 0.065 0.000 1.096 64 A CA -0.264 51.782 52.037 0.016 0.000 0.822 64 A CB 0.487 19.472 19.000 -0.026 0.000 1.088 64 A HN 0.886 nan 8.150 nan 0.000 0.495 65 Q N -1.153 118.681 119.800 0.058 0.000 2.408 65 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 65 Q C -0.441 175.651 176.000 0.154 0.000 0.919 65 Q CA 0.784 56.633 55.803 0.076 0.000 0.932 65 Q CB 0.209 28.966 28.738 0.032 0.000 1.058 65 Q HN 0.820 nan 8.270 nan 0.000 0.517 66 H N -1.019 118.059 119.070 0.012 0.000 3.020 66 H HA 0.365 4.921 4.556 -0.000 0.000 0.303 66 H C -1.850 173.478 175.328 0.001 0.000 1.332 66 H CA -0.895 55.160 56.048 0.013 0.000 1.282 66 H CB 0.716 30.482 29.762 0.007 0.000 1.928 66 H HN 0.080 nan 8.280 nan 0.000 0.519 67 I N 0.305 120.378 120.570 -0.828 0.000 2.894 67 I HA 0.582 4.752 4.170 -0.000 0.000 0.302 67 I C -1.300 174.424 176.117 -0.655 0.000 1.188 67 I CA -0.993 60.002 61.300 -0.508 0.000 1.014 67 I CB 2.649 40.504 38.000 -0.241 0.000 1.242 67 I HN 0.398 nan 8.210 nan 0.000 0.430 68 D N 4.443 124.702 120.400 -0.235 0.000 2.277 68 D HA 0.358 4.998 4.640 -0.000 0.000 0.250 68 D C -2.347 173.909 176.300 -0.073 0.000 1.032 68 D CA -1.403 52.558 54.000 -0.065 0.000 0.947 68 D CB 1.785 42.661 40.800 0.127 0.000 1.159 68 D HN 0.403 nan 8.370 nan 0.000 0.460 69 P HA 0.163 nan 4.420 nan 0.000 0.237 69 P C -0.375 176.862 177.300 -0.106 0.000 1.723 69 P CA 0.077 63.138 63.100 -0.066 0.000 0.882 69 P CB -0.446 31.230 31.700 -0.041 0.000 1.810 70 I N -3.707 116.783 120.570 -0.134 0.000 2.863 70 I HA 0.599 4.769 4.170 -0.000 0.000 0.311 70 I C -0.143 175.914 176.117 -0.101 0.000 1.026 70 I CA -1.285 59.875 61.300 -0.232 0.000 1.077 70 I CB 2.031 39.757 38.000 -0.458 0.000 1.262 70 I HN -0.335 nan 8.210 nan 0.000 0.461 71 K N 2.538 122.909 120.400 -0.048 0.000 2.166 71 K HA 0.543 4.863 4.320 -0.000 0.000 0.245 71 K C -2.596 174.074 176.600 0.117 0.000 0.967 71 K CA -1.789 54.518 56.287 0.034 0.000 0.863 71 K CB 1.289 33.813 32.500 0.040 0.000 1.107 71 K HN 0.382 nan 8.250 nan 0.000 0.436 72 P HA 0.050 nan 4.420 nan 0.000 0.264 72 P C 0.021 177.357 177.300 0.061 0.000 1.183 72 P CA 0.604 63.746 63.100 0.071 0.000 0.763 72 P CB 0.489 32.207 31.700 0.030 0.000 0.807 73 G N 1.121 109.922 108.800 0.003 0.000 2.491 73 G HA2 0.073 4.033 3.960 -0.000 0.000 0.183 73 G HA3 0.073 4.033 3.960 -0.000 0.000 0.183 73 G C -1.128 173.565 174.900 -0.345 0.000 1.221 73 G CA -0.505 44.503 45.100 -0.154 0.000 0.996 73 G HN 0.268 nan 8.290 nan 0.000 0.474 74 S N 1.789 117.113 115.700 -0.627 0.000 2.835 74 S HA 0.539 5.009 4.470 -0.000 0.000 0.286 74 S C -0.819 173.289 174.600 -0.820 0.000 1.194 74 S CA -0.396 57.480 58.200 -0.539 0.000 1.031 74 S CB -0.207 62.801 63.200 -0.319 0.000 1.216 74 S HN 0.503 nan 8.310 nan 0.000 0.502 75 H N 1.007 120.014 119.070 -0.106 0.000 2.514 75 H HA 0.171 4.727 4.556 -0.000 0.000 0.226 75 H C -0.247 175.064 175.328 -0.028 0.000 1.421 75 H CA -0.611 55.293 56.048 -0.240 0.000 1.394 75 H CB -0.288 29.265 29.762 -0.348 0.000 1.701 75 H HN 0.290 nan 8.280 nan 0.000 0.515 76 T N 0.716 115.327 114.554 0.095 0.000 2.866 76 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 76 T C 1.446 176.318 174.700 0.285 0.000 1.005 76 T CA 1.624 63.811 62.100 0.145 0.000 1.162 76 T CB 0.372 69.292 68.868 0.085 0.000 0.968 76 T HN 0.886 nan 8.240 nan 0.000 0.530 77 G N 2.468 111.384 108.800 0.193 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 0.110 175.079 174.900 0.116 0.000 0.975 77 G CA 0.094 45.273 45.100 0.131 0.000 0.642 77 G HN 0.872 nan 8.290 nan 0.000 0.536 78 H N -0.717 118.399 119.070 0.076 0.000 2.488 78 H HA 0.462 5.018 4.556 -0.000 0.000 0.347 78 H C -0.076 175.293 175.328 0.068 0.000 1.174 78 H CA -0.357 55.739 56.048 0.079 0.000 1.307 78 H CB 1.897 31.709 29.762 0.084 0.000 1.517 78 H HN 0.043 nan 8.280 nan 0.000 0.554 79 V N 3.805 123.822 119.914 0.171 0.000 2.353 79 V HA -0.019 4.101 4.120 -0.000 0.000 0.264 79 V C 0.157 176.285 176.094 0.058 0.000 1.049 79 V CA -0.409 61.948 62.300 0.095 0.000 0.896 79 V CB 0.399 32.268 31.823 0.076 0.000 1.025 79 V HN 0.342 nan 8.190 nan 0.000 0.475 80 L N 9.632 130.889 121.223 0.056 0.000 2.361 80 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 80 L C -1.443 175.425 176.870 -0.003 0.000 1.113 80 L CA -1.082 53.778 54.840 0.033 0.000 0.849 80 L CB 1.127 43.214 42.059 0.047 0.000 1.155 80 L HN 0.306 nan 8.230 nan 0.000 0.452 81 P HA -0.199 nan 4.420 nan 0.000 0.215 81 P C 0.882 178.159 177.300 -0.037 0.000 1.157 81 P CA 1.597 64.669 63.100 -0.046 0.000 0.874 81 P CB 0.111 31.779 31.700 -0.054 0.000 0.790 82 E N -0.254 119.932 120.200 -0.023 0.000 2.204 82 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 82 E C 1.971 178.561 176.600 -0.017 0.000 0.989 82 E CA 1.421 57.809 56.400 -0.021 0.000 0.824 82 E CB -1.211 28.481 29.700 -0.012 0.000 0.756 82 E HN 0.194 nan 8.360 nan 0.000 0.477 83 A N 1.821 124.636 122.820 -0.008 0.000 1.898 83 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 83 A C 2.621 180.198 177.584 -0.012 0.000 1.181 83 A CA 1.370 53.405 52.037 -0.003 0.000 0.620 83 A CB -0.730 18.276 19.000 0.009 0.000 0.819 83 A HN 0.140 nan 8.150 nan 0.000 0.442 84 V N 0.290 120.191 119.914 -0.021 0.000 2.407 84 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 84 V C 2.566 178.633 176.094 -0.045 0.000 1.055 84 V CA 2.416 64.696 62.300 -0.034 0.000 1.049 84 V CB -0.613 31.180 31.823 -0.050 0.000 0.662 84 V HN 0.622 nan 8.190 nan 0.000 0.455 85 K N 1.055 121.427 120.400 -0.048 0.000 2.025 85 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 85 K C 2.161 178.740 176.600 -0.035 0.000 1.049 85 K CA 1.957 58.213 56.287 -0.051 0.000 0.933 85 K CB -0.455 32.015 32.500 -0.049 0.000 0.714 85 K HN 0.514 nan 8.250 nan 0.000 0.438 86 E N -0.647 119.538 120.200 -0.024 0.000 2.204 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 86 E C 1.314 177.906 176.600 -0.014 0.000 0.990 86 E CA 0.885 57.275 56.400 -0.016 0.000 0.821 86 E CB -0.136 29.558 29.700 -0.010 0.000 0.750 86 E HN 0.408 nan 8.360 nan 0.000 0.477 87 A N -0.068 122.743 122.820 -0.016 0.000 2.209 87 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 87 A C 1.787 179.362 177.584 -0.015 0.000 1.158 87 A CA 1.149 53.179 52.037 -0.012 0.000 0.742 87 A CB -0.339 18.655 19.000 -0.011 0.000 0.790 87 A HN 0.498 nan 8.150 nan 0.000 0.472 88 G N -2.499 106.288 108.800 -0.023 0.000 2.201 88 G HA2 0.153 4.113 3.960 -0.000 0.000 0.212 88 G HA3 0.153 4.113 3.960 -0.000 0.000 0.212 88 G C 0.459 175.337 174.900 -0.036 0.000 0.994 88 G CA 0.142 45.228 45.100 -0.023 0.000 0.644 88 G HN 1.516 nan 8.290 nan 0.000 0.508 89 A N 0.163 122.951 122.820 -0.054 0.000 2.425 89 A HA 0.650 4.970 4.320 -0.000 0.000 0.242 89 A C 1.600 179.106 177.584 -0.129 0.000 1.077 89 A CA 0.935 52.921 52.037 -0.086 0.000 0.781 89 A CB 0.780 19.716 19.000 -0.108 0.000 1.020 89 A HN 1.619 nan 8.150 nan 0.000 0.494 90 V N -0.475 119.328 119.914 -0.184 0.000 3.477 90 V HA 0.635 4.755 4.120 -0.000 0.000 0.297 90 V C 0.599 176.397 176.094 -0.494 0.000 1.433 90 V CA 0.644 62.816 62.300 -0.213 0.000 1.052 90 V CB -0.673 31.106 31.823 -0.073 0.000 0.895 90 V HN 1.570 nan 8.190 nan 0.000 0.438 91 G N -1.001 107.257 108.800 -0.903 0.000 2.548 91 G HA2 0.560 4.519 3.960 -0.000 0.000 0.301 91 G HA3 0.560 4.519 3.960 -0.000 0.000 0.301 91 G C -1.321 172.938 174.900 -1.068 0.000 1.349 91 G CA 0.188 44.404 45.100 -1.473 0.000 0.792 91 G HN 0.385 nan 8.290 nan 0.000 0.481 92 T N -0.697 113.486 114.554 -0.619 0.000 2.942 92 T HA 0.569 4.919 4.350 -0.000 0.000 0.327 92 T C -0.998 173.801 174.700 0.166 0.000 1.360 92 T CA -0.509 61.534 62.100 -0.095 0.000 1.055 92 T CB 1.191 69.990 68.868 -0.115 0.000 1.261 92 T HN 0.531 nan 8.240 nan 0.000 0.485 93 L N 3.883 125.230 121.223 0.206 0.000 2.399 93 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 93 L C -0.462 176.496 176.870 0.146 0.000 1.114 93 L CA -0.787 54.174 54.840 0.201 0.000 0.804 93 L CB 1.014 43.179 42.059 0.177 0.000 1.146 93 L HN 0.490 nan 8.230 nan 0.000 0.451 94 L N 1.811 123.125 121.223 0.153 0.000 2.465 94 L HA 0.319 4.659 4.340 -0.000 0.000 0.257 94 L C -0.081 176.882 176.870 0.155 0.000 0.988 94 L CA -0.782 54.144 54.840 0.143 0.000 0.827 94 L CB 1.896 44.001 42.059 0.078 0.000 1.397 94 L HN 0.691 nan 8.230 nan 0.000 0.410 95 N N 1.113 119.914 118.700 0.168 0.000 2.727 95 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 95 N C -0.315 175.262 175.510 0.113 0.000 1.048 95 N CA 0.865 53.988 53.050 0.121 0.000 0.714 95 N CB -1.240 37.293 38.487 0.077 0.000 0.959 95 N HN 0.745 nan 8.380 nan 0.000 0.544 96 H N -0.753 118.356 119.070 0.065 0.000 2.690 96 H HA 0.302 4.857 4.556 -0.000 0.000 0.365 96 H C 1.450 176.793 175.328 0.026 0.000 1.142 96 H CA 0.964 57.039 56.048 0.046 0.000 1.417 96 H CB 0.837 30.628 29.762 0.049 0.000 1.446 96 H HN 0.197 nan 8.280 nan 0.000 0.599 97 S N 1.997 117.430 115.700 -0.445 0.000 2.392 97 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 97 S C 1.352 175.977 174.600 0.041 0.000 1.041 97 S CA 2.042 60.131 58.200 -0.184 0.000 1.026 97 S CB -0.199 62.844 63.200 -0.262 0.000 0.845 97 S HN 0.800 nan 8.310 nan 0.000 0.465 98 E N 0.071 120.455 120.200 0.307 0.000 2.489 98 E HA 0.149 4.499 4.350 -0.000 0.000 0.193 98 E C 0.140 176.795 176.600 0.092 0.000 1.057 98 E CA 0.014 56.531 56.400 0.195 0.000 0.866 98 E CB 0.202 30.019 29.700 0.194 0.000 0.916 98 E HN 0.299 nan 8.360 nan 0.000 0.500 99 N N 0.508 119.267 118.700 0.099 0.000 2.635 99 N HA 0.081 4.821 4.740 -0.000 0.000 0.252 99 N C -1.363 174.159 175.510 0.021 0.000 1.589 99 N CA -0.222 52.828 53.050 -0.000 0.000 0.828 99 N CB 0.341 38.793 38.487 -0.060 0.000 1.403 99 N HN -0.115 nan 8.380 nan 0.000 0.518 100 R N 0.475 120.989 120.500 0.024 0.000 2.679 100 R HA 0.272 4.612 4.340 -0.000 0.000 0.268 100 R C 0.224 176.542 176.300 0.029 0.000 1.044 100 R CA 0.493 56.610 56.100 0.028 0.000 1.105 100 R CB 0.661 30.968 30.300 0.013 0.000 0.989 100 R HN 0.273 nan 8.270 nan 0.000 0.447 101 M N 2.059 121.689 119.600 0.050 0.000 2.705 101 M HA 0.396 4.876 4.480 -0.000 0.000 0.311 101 M C -0.017 176.306 176.300 0.039 0.000 1.214 101 M CA -0.942 54.393 55.300 0.059 0.000 0.920 101 M CB 1.590 34.247 32.600 0.095 0.000 1.687 101 M HN 0.368 nan 8.290 nan 0.000 0.481 102 I N 1.838 122.431 120.570 0.038 0.000 2.416 102 I HA -0.060 4.110 4.170 -0.000 0.000 0.288 102 I C 1.126 177.258 176.117 0.025 0.000 1.051 102 I CA -0.316 61.000 61.300 0.026 0.000 1.375 102 I CB 1.185 39.200 38.000 0.025 0.000 1.407 102 I HN 0.656 nan 8.210 nan 0.000 0.516 103 L N 7.523 128.757 121.223 0.019 0.000 2.058 103 L HA -0.329 4.011 4.340 -0.000 0.000 0.226 103 L C 2.409 179.287 176.870 0.014 0.000 1.089 103 L CA 2.708 57.557 54.840 0.016 0.000 0.799 103 L CB -0.811 41.255 42.059 0.011 0.000 0.900 103 L HN 0.781 nan 8.230 nan 0.000 0.442 104 A N -1.255 121.572 122.820 0.012 0.000 1.908 104 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 104 A C 2.009 179.598 177.584 0.009 0.000 1.181 104 A CA 1.968 54.010 52.037 0.008 0.000 0.627 104 A CB -0.868 18.136 19.000 0.007 0.000 0.818 104 A HN 0.623 nan 8.150 nan 0.000 0.445 105 D N -0.253 120.157 120.400 0.016 0.000 2.144 105 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 105 D C 1.940 178.250 176.300 0.016 0.000 0.984 105 D CA 0.756 54.767 54.000 0.019 0.000 0.834 105 D CB -0.362 40.462 40.800 0.041 0.000 0.955 105 D HN 0.413 nan 8.370 nan 0.000 0.465 106 L N 0.969 122.207 121.223 0.024 0.000 1.989 106 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 106 L C 2.379 179.253 176.870 0.006 0.000 1.071 106 L CA 1.902 56.755 54.840 0.022 0.000 0.749 106 L CB -0.215 41.862 42.059 0.029 0.000 0.890 106 L HN 0.015 nan 8.230 nan 0.000 0.431 107 E N 0.083 120.285 120.200 0.004 0.000 2.274 107 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 107 E C 1.758 178.351 176.600 -0.011 0.000 0.996 107 E CA 1.246 57.644 56.400 -0.003 0.000 0.840 107 E CB -0.271 29.427 29.700 -0.003 0.000 0.772 107 E HN 0.411 nan 8.360 nan 0.000 0.491 108 A N 1.191 124.004 122.820 -0.012 0.000 1.929 108 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 108 A C 2.492 180.058 177.584 -0.030 0.000 1.176 108 A CA 1.578 53.603 52.037 -0.020 0.000 0.628 108 A CB -0.910 18.078 19.000 -0.019 0.000 0.816 108 A HN 0.435 nan 8.150 nan 0.000 0.444 109 A N 0.047 122.848 122.820 -0.032 0.000 1.930 109 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 109 A C 2.088 179.642 177.584 -0.050 0.000 1.175 109 A CA 1.425 53.429 52.037 -0.054 0.000 0.627 109 A CB -0.570 18.390 19.000 -0.067 0.000 0.815 109 A HN 0.495 nan 8.150 nan 0.000 0.443 110 I N -0.934 119.617 120.570 -0.032 0.000 2.179 110 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 110 I C 2.681 178.778 176.117 -0.033 0.000 1.088 110 I CA 0.985 62.269 61.300 -0.028 0.000 1.357 110 I CB -0.347 37.644 38.000 -0.014 0.000 1.051 110 I HN 0.200 nan 8.210 nan 0.000 0.409 111 R N 0.640 121.123 120.500 -0.029 0.000 2.083 111 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 111 R C 2.293 178.572 176.300 -0.035 0.000 1.137 111 R CA 1.239 57.322 56.100 -0.029 0.000 0.951 111 R CB -1.007 29.278 30.300 -0.025 0.000 0.851 111 R HN 0.200 nan 8.270 nan 0.000 0.434 112 R N 0.944 121.420 120.500 -0.040 0.000 2.091 112 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 112 R C 2.062 178.331 176.300 -0.052 0.000 1.136 112 R CA 1.854 57.926 56.100 -0.046 0.000 0.959 112 R CB -0.820 29.448 30.300 -0.054 0.000 0.856 112 R HN 0.308 nan 8.270 nan 0.000 0.437 113 A N 0.149 122.933 122.820 -0.060 0.000 1.969 113 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 113 A C 1.898 179.445 177.584 -0.062 0.000 1.169 113 A CA 1.554 53.548 52.037 -0.071 0.000 0.635 113 A CB -0.357 18.596 19.000 -0.078 0.000 0.810 113 A HN 0.485 nan 8.150 nan 0.000 0.445 114 E N -0.040 120.131 120.200 -0.049 0.000 2.072 114 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 114 E C 1.918 178.495 176.600 -0.039 0.000 0.982 114 E CA 1.229 57.604 56.400 -0.043 0.000 0.803 114 E CB -0.217 29.462 29.700 -0.036 0.000 0.755 114 E HN 0.737 nan 8.360 nan 0.000 0.453 115 E N 0.551 120.729 120.200 -0.036 0.000 2.118 115 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 115 E C 1.995 178.576 176.600 -0.033 0.000 0.992 115 E CA 1.074 57.456 56.400 -0.031 0.000 0.804 115 E CB 0.026 29.710 29.700 -0.028 0.000 0.741 115 E HN 0.067 nan 8.360 nan 0.000 0.458 116 V N -0.147 119.743 119.914 -0.040 0.000 3.406 116 V HA 0.064 4.183 4.120 -0.000 0.000 0.263 116 V C 1.221 177.285 176.094 -0.050 0.000 1.172 116 V CA 0.966 63.240 62.300 -0.043 0.000 1.140 116 V CB 0.134 31.928 31.823 -0.049 0.000 0.784 116 V HN 0.538 nan 8.190 nan 0.000 0.467 117 G N 0.765 109.533 108.800 -0.053 0.000 2.171 117 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.238 117 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.238 117 G C -0.195 174.656 174.900 -0.082 0.000 1.039 117 G CA 0.032 45.099 45.100 -0.056 0.000 0.759 117 G HN 0.419 nan 8.290 nan 0.000 0.501 118 L N 0.144 121.305 121.223 -0.103 0.000 2.307 118 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 118 L C 1.205 177.978 176.870 -0.161 0.000 1.023 118 L CA -0.968 53.772 54.840 -0.166 0.000 0.810 118 L CB 1.474 43.423 42.059 -0.183 0.000 1.231 118 L HN 0.185 nan 8.230 nan 0.000 0.423 119 M N 2.127 121.598 119.600 -0.214 0.000 2.245 119 M HA 0.181 4.660 4.480 -0.000 0.000 0.330 119 M C 0.111 176.371 176.300 -0.068 0.000 1.098 119 M CA 0.189 55.440 55.300 -0.081 0.000 1.172 119 M CB 0.945 33.586 32.600 0.069 0.000 1.467 119 M HN 0.579 nan 8.290 nan 0.000 0.454 120 T N 0.958 115.563 114.554 0.086 0.000 2.824 120 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 120 T C -0.615 174.261 174.700 0.293 0.000 0.993 120 T CA -0.915 61.258 62.100 0.123 0.000 0.967 120 T CB 1.420 70.316 68.868 0.048 0.000 0.960 120 T HN 0.775 nan 8.240 nan 0.000 0.441 121 M N 4.134 123.926 119.600 0.319 0.000 1.999 121 M HA 0.453 4.933 4.480 -0.000 0.000 0.299 121 M C -1.655 174.765 176.300 0.200 0.000 0.900 121 M CA -0.696 54.799 55.300 0.325 0.000 0.904 121 M CB 0.668 33.447 32.600 0.298 0.000 1.477 121 M HN 0.539 nan 8.290 nan 0.000 0.403 122 V N 3.798 123.806 119.914 0.157 0.000 2.432 122 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 122 V C 0.085 176.234 176.094 0.092 0.000 1.043 122 V CA -0.670 61.696 62.300 0.110 0.000 0.925 122 V CB 0.898 32.768 31.823 0.078 0.000 0.985 122 V HN 0.880 nan 8.190 nan 0.000 0.466 123 C N 4.401 123.750 119.300 0.081 0.000 2.539 123 C HA 0.694 5.153 4.460 -0.000 0.000 0.392 123 C C 0.814 175.812 174.990 0.013 0.000 1.269 123 C CA -0.434 58.608 59.018 0.039 0.000 2.250 123 C CB 0.475 28.221 27.740 0.010 0.000 2.584 123 C HN 1.027 nan 8.230 nan 0.000 0.589 124 S N 1.546 117.243 115.700 -0.005 0.000 2.599 124 S HA 0.453 4.922 4.470 -0.000 0.000 0.287 124 S C 0.152 174.735 174.600 -0.029 0.000 1.105 124 S CA -0.687 57.508 58.200 -0.009 0.000 0.899 124 S CB 1.322 64.525 63.200 0.004 0.000 1.100 124 S HN 0.838 nan 8.310 nan 0.000 0.482 125 N N 0.679 119.363 118.700 -0.026 0.000 2.282 125 N HA 0.057 4.797 4.740 -0.000 0.000 0.185 125 N C -0.023 175.475 175.510 -0.019 0.000 1.099 125 N CA -0.039 52.992 53.050 -0.032 0.000 0.878 125 N CB -0.290 38.177 38.487 -0.033 0.000 0.993 125 N HN 0.923 nan 8.380 nan 0.000 0.481 126 N N -1.061 117.632 118.700 -0.012 0.000 3.116 126 N HA 0.238 4.978 4.740 -0.000 0.000 0.244 126 N C -2.842 172.666 175.510 -0.003 0.000 1.485 126 N CA -1.201 51.845 53.050 -0.007 0.000 0.884 126 N CB 1.638 40.122 38.487 -0.006 0.000 1.415 126 N HN -0.417 nan 8.380 nan 0.000 0.524 127 P HA -0.174 nan 4.420 nan 0.000 0.215 127 P C 1.364 178.665 177.300 0.002 0.000 1.157 127 P CA 2.549 65.650 63.100 0.001 0.000 0.874 127 P CB -0.085 31.615 31.700 0.001 0.000 0.790 128 A N -0.682 122.138 122.820 0.001 0.000 1.883 128 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 128 A C 2.378 179.963 177.584 0.002 0.000 1.186 128 A CA 2.148 54.186 52.037 0.001 0.000 0.624 128 A CB -1.788 17.212 19.000 0.000 0.000 0.822 128 A HN 0.049 nan 8.150 nan 0.000 0.444 129 V N -0.061 119.853 119.914 0.001 0.000 2.407 129 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 129 V C 2.763 178.860 176.094 0.005 0.000 1.055 129 V CA 2.230 64.531 62.300 0.003 0.000 1.049 129 V CB -0.735 31.088 31.823 0.000 0.000 0.662 129 V HN 0.573 nan 8.190 nan 0.000 0.455 130 S N 0.276 115.979 115.700 0.005 0.000 2.383 130 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 130 S C 2.205 176.810 174.600 0.009 0.000 1.030 130 S CA 1.441 59.647 58.200 0.009 0.000 1.002 130 S CB -0.437 62.768 63.200 0.009 0.000 0.829 130 S HN 0.670 nan 8.310 nan 0.000 0.467 131 A N 1.558 124.382 122.820 0.006 0.000 1.898 131 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 131 A C 2.373 179.960 177.584 0.004 0.000 1.181 131 A CA 1.592 53.631 52.037 0.004 0.000 0.620 131 A CB -1.105 17.896 19.000 0.002 0.000 0.819 131 A HN 0.506 nan 8.150 nan 0.000 0.442 132 A N -0.515 122.307 122.820 0.004 0.000 1.902 132 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 132 A C 2.231 179.819 177.584 0.006 0.000 1.181 132 A CA 1.846 53.886 52.037 0.004 0.000 0.623 132 A CB -1.009 17.994 19.000 0.005 0.000 0.818 132 A HN 0.392 nan 8.150 nan 0.000 0.443 133 V N -0.139 119.780 119.914 0.009 0.000 2.343 133 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 133 V C 3.059 179.159 176.094 0.009 0.000 1.051 133 V CA 1.958 64.266 62.300 0.013 0.000 1.036 133 V CB -1.189 30.646 31.823 0.021 0.000 0.654 133 V HN 0.635 nan 8.190 nan 0.000 0.451 134 A N 0.032 122.856 122.820 0.007 0.000 1.908 134 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 134 A C 2.367 179.948 177.584 -0.005 0.000 1.181 134 A CA 2.021 54.058 52.037 -0.000 0.000 0.627 134 A CB -0.771 18.229 19.000 0.000 0.000 0.818 134 A HN 0.613 nan 8.150 nan 0.000 0.445 135 A N -0.621 122.197 122.820 -0.003 0.000 2.178 135 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 135 A C 1.834 179.415 177.584 -0.006 0.000 1.157 135 A CA 1.128 53.162 52.037 -0.005 0.000 0.689 135 A CB -0.500 18.498 19.000 -0.003 0.000 0.787 135 A HN 0.489 nan 8.150 nan 0.000 0.465 136 L N -1.455 119.766 121.223 -0.004 0.000 2.591 136 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 136 L C 0.696 177.559 176.870 -0.011 0.000 1.133 136 L CA 0.265 55.101 54.840 -0.005 0.000 0.880 136 L CB -0.563 41.496 42.059 0.000 0.000 1.033 136 L HN 0.514 nan 8.230 nan 0.000 0.450 137 N N 0.108 118.799 118.700 -0.015 0.000 2.727 137 N HA -0.113 4.627 4.740 -0.000 0.000 0.251 137 N C -2.470 173.019 175.510 -0.034 0.000 1.040 137 N CA 0.049 53.083 53.050 -0.027 0.000 0.712 137 N CB -0.560 37.911 38.487 -0.027 0.000 0.912 137 N HN 0.184 nan 8.380 nan 0.000 0.545 138 P HA 0.278 nan 4.420 nan 0.000 0.282 138 P C 0.434 177.681 177.300 -0.088 0.000 1.287 138 P CA -0.514 62.569 63.100 -0.028 0.000 0.792 138 P CB 0.652 32.360 31.700 0.013 0.000 1.163 139 D N -1.306 119.020 120.400 -0.123 0.000 2.120 139 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 139 D C 0.097 176.026 176.300 -0.618 0.000 0.972 139 D CA 1.895 55.658 54.000 -0.395 0.000 0.837 139 D CB -0.075 40.480 40.800 -0.408 0.000 0.989 139 D HN 0.400 nan 8.370 nan 0.000 0.469 140 Y N -0.890 119.441 120.300 0.051 0.000 2.545 140 Y HA 0.461 5.011 4.550 -0.000 0.000 0.348 140 Y C -0.341 175.583 175.900 0.039 0.000 1.002 140 Y CA -1.142 56.984 58.100 0.043 0.000 1.039 140 Y CB 2.375 40.865 38.460 0.049 0.000 1.271 140 Y HN -0.358 nan 8.280 nan 0.000 0.467 141 V N 2.109 122.132 119.914 0.183 0.000 2.487 141 V HA 0.894 5.014 4.120 -0.000 0.000 0.298 141 V C -1.064 175.088 176.094 0.097 0.000 1.028 141 V CA -0.580 61.786 62.300 0.110 0.000 0.860 141 V CB 1.068 32.929 31.823 0.063 0.000 0.991 141 V HN 0.908 nan 8.190 nan 0.000 0.427 142 A N 6.723 129.588 122.820 0.075 0.000 2.267 142 A HA 0.729 5.049 4.320 -0.000 0.000 0.315 142 A C -0.548 177.049 177.584 0.021 0.000 1.297 142 A CA -0.511 51.553 52.037 0.045 0.000 0.865 142 A CB 1.032 20.057 19.000 0.042 0.000 1.165 142 A HN 1.104 nan 8.150 nan 0.000 0.513 143 V N 2.829 122.751 119.914 0.014 0.000 2.455 143 V HA 0.301 4.421 4.120 -0.000 0.000 0.273 143 V C 0.104 176.191 176.094 -0.011 0.000 1.045 143 V CA 0.063 62.364 62.300 0.000 0.000 0.976 143 V CB 0.215 32.040 31.823 0.004 0.000 0.993 143 V HN 0.867 nan 8.190 nan 0.000 0.475 144 E N 5.764 125.947 120.200 -0.029 0.000 2.343 144 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 144 E C -2.848 173.726 176.600 -0.042 0.000 0.908 144 E CA -1.892 54.486 56.400 -0.037 0.000 0.814 144 E CB 2.416 32.078 29.700 -0.063 0.000 1.302 144 E HN 0.455 nan 8.360 nan 0.000 0.408 145 P HA 0.026 nan 4.420 nan 0.000 0.266 145 P C -2.102 175.184 177.300 -0.024 0.000 1.215 145 P CA -0.966 62.121 63.100 -0.021 0.000 0.763 145 P CB 0.492 32.186 31.700 -0.010 0.000 0.806 146 P HA -0.179 nan 4.420 nan 0.000 0.218 146 P C 0.787 178.082 177.300 -0.007 0.000 1.149 146 P CA 1.382 64.465 63.100 -0.027 0.000 0.817 146 P CB -0.052 31.630 31.700 -0.030 0.000 0.785 147 E N -0.785 119.413 120.200 -0.004 0.000 2.409 147 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 147 E C 1.474 178.078 176.600 0.007 0.000 1.024 147 E CA 0.791 57.192 56.400 0.002 0.000 0.861 147 E CB -0.821 28.880 29.700 0.001 0.000 0.788 147 E HN 0.313 nan 8.360 nan 0.000 0.521 148 L N -0.083 121.145 121.223 0.007 0.000 2.701 148 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 148 L C 1.368 178.253 176.870 0.024 0.000 1.106 148 L CA -0.255 54.593 54.840 0.013 0.000 0.898 148 L CB -0.016 42.048 42.059 0.009 0.000 1.188 148 L HN 0.083 nan 8.230 nan 0.000 0.508 149 I N 1.484 122.070 120.570 0.026 0.000 2.354 149 I HA -0.295 3.875 4.170 -0.000 0.000 0.258 149 I C 1.738 177.902 176.117 0.078 0.000 1.111 149 I CA 2.158 63.489 61.300 0.051 0.000 1.390 149 I CB -1.115 36.917 38.000 0.055 0.000 1.072 149 I HN 0.410 nan 8.210 nan 0.000 0.441 150 G N -1.209 107.630 108.800 0.066 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 1.172 176.104 174.900 0.054 0.000 1.097 150 G CA 0.611 45.759 45.100 0.079 0.000 0.889 150 G HN 0.350 nan 8.290 nan 0.000 0.532 151 T N -1.814 112.763 114.554 0.038 0.000 3.025 151 T HA 0.249 4.598 4.350 -0.000 0.000 0.270 151 T C 2.137 176.850 174.700 0.021 0.000 1.126 151 T CA 1.191 63.307 62.100 0.027 0.000 1.105 151 T CB -0.251 68.629 68.868 0.020 0.000 0.884 151 T HN 1.428 nan 8.240 nan 0.000 0.522 152 G N 1.254 110.067 108.800 0.022 0.000 2.162 152 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.260 152 G HA3 -0.225 3.734 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 0.135 45.243 45.100 0.014 0.000 0.655 152 G HN 0.690 nan 8.290 nan 0.000 0.533 153 I N 1.861 122.438 120.570 0.011 0.000 2.297 153 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 153 I C -2.021 174.100 176.117 0.007 0.000 1.033 153 I CA -2.330 58.975 61.300 0.008 0.000 1.253 153 I CB 1.386 39.390 38.000 0.008 0.000 1.396 153 I HN -0.163 nan 8.210 nan 0.000 0.476 154 P HA -0.082 nan 4.420 nan 0.000 0.264 154 P C 1.089 178.391 177.300 0.003 0.000 1.183 154 P CA -0.017 63.084 63.100 0.003 0.000 0.763 154 P CB 0.647 32.347 31.700 0.001 0.000 0.807 155 V N 1.258 121.174 119.914 0.002 0.000 2.719 155 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 155 V C 1.740 177.834 176.094 -0.000 0.000 1.065 155 V CA 1.909 64.210 62.300 0.001 0.000 1.086 155 V CB -1.636 30.187 31.823 0.001 0.000 0.700 155 V HN 0.535 nan 8.190 nan 0.000 0.467 156 S N 0.125 115.825 115.700 -0.001 0.000 2.428 156 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 156 S C 1.888 176.488 174.600 -0.001 0.000 1.014 156 S CA 1.173 59.372 58.200 -0.002 0.000 0.957 156 S CB -0.351 62.847 63.200 -0.004 0.000 0.784 156 S HN 0.685 nan 8.310 nan 0.000 0.499 157 K N 1.607 122.007 120.400 -0.001 0.000 1.995 157 K HA 0.304 4.624 4.320 -0.000 0.000 0.207 157 K C 0.890 177.490 176.600 0.000 0.000 1.041 157 K CA 0.940 57.227 56.287 -0.000 0.000 0.942 157 K CB -0.186 32.314 32.500 0.000 0.000 0.731 157 K HN 0.409 nan 8.250 nan 0.000 0.439 158 A N 1.291 124.112 122.820 0.001 0.000 2.301 158 A HA 0.328 4.647 4.320 -0.000 0.000 0.312 158 A C -0.648 176.936 177.584 0.001 0.000 1.182 158 A CA -0.300 51.737 52.037 0.001 0.000 0.826 158 A CB 0.427 19.428 19.000 0.002 0.000 1.134 158 A HN 0.378 nan 8.150 nan 0.000 0.501 159 K N 0.355 120.755 120.400 0.000 0.000 3.167 159 K HA -0.125 4.194 4.320 -0.000 0.000 0.272 159 K C -2.132 174.468 176.600 -0.000 0.000 1.137 159 K CA 0.755 57.041 56.287 -0.000 0.000 0.800 159 K CB -1.598 30.901 32.500 -0.001 0.000 1.253 159 K HN 0.513 nan 8.250 nan 0.000 0.497 160 P HA -0.184 nan 4.420 nan 0.000 0.222 160 P C 0.688 177.988 177.300 0.000 0.000 1.147 160 P CA 1.254 64.354 63.100 0.000 0.000 0.790 160 P CB 0.178 31.878 31.700 -0.000 0.000 0.780 161 E N -0.648 119.552 120.200 0.000 0.000 2.160 161 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 161 E C 1.865 178.466 176.600 0.001 0.000 0.991 161 E CA 0.884 57.284 56.400 0.000 0.000 0.810 161 E CB -1.569 28.131 29.700 0.000 0.000 0.742 161 E HN 0.078 nan 8.360 nan 0.000 0.466 162 V N 0.921 120.835 119.914 0.000 0.000 2.594 162 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 162 V C 2.029 178.123 176.094 0.001 0.000 1.069 162 V CA 1.485 63.785 62.300 -0.000 0.000 1.082 162 V CB -0.437 31.385 31.823 -0.002 0.000 0.680 162 V HN 0.275 nan 8.190 nan 0.000 0.469 163 I N -0.749 119.822 120.570 0.002 0.000 2.339 163 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 163 I C 2.517 178.637 176.117 0.004 0.000 1.096 163 I CA 1.321 62.623 61.300 0.003 0.000 1.408 163 I CB -0.562 37.440 38.000 0.002 0.000 1.092 163 I HN 0.218 nan 8.210 nan 0.000 0.423 164 T N 1.052 115.608 114.554 0.003 0.000 2.708 164 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 164 T C 1.716 176.418 174.700 0.003 0.000 1.037 164 T CA 1.384 63.485 62.100 0.003 0.000 1.146 164 T CB -0.282 68.587 68.868 0.002 0.000 0.865 164 T HN 0.269 nan 8.240 nan 0.000 0.435 165 N N 0.731 119.433 118.700 0.003 0.000 2.223 165 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 165 N C 2.002 177.514 175.510 0.004 0.000 1.016 165 N CA 1.165 54.217 53.050 0.003 0.000 0.863 165 N CB -0.545 37.943 38.487 0.002 0.000 0.983 165 N HN 0.365 nan 8.380 nan 0.000 0.429 166 T N 1.210 115.767 114.554 0.005 0.000 2.701 166 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 166 T C 2.249 176.954 174.700 0.009 0.000 1.040 166 T CA 0.818 62.923 62.100 0.007 0.000 1.147 166 T CB -0.334 68.539 68.868 0.009 0.000 0.865 166 T HN -0.054 nan 8.240 nan 0.000 0.426 167 V N 1.818 121.738 119.914 0.009 0.000 2.324 167 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 167 V C 2.451 178.549 176.094 0.007 0.000 1.060 167 V CA 1.812 64.118 62.300 0.010 0.000 1.042 167 V CB -0.685 31.144 31.823 0.009 0.000 0.650 167 V HN 0.566 nan 8.190 nan 0.000 0.450 168 E N -0.087 120.116 120.200 0.005 0.000 2.015 168 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 168 E C 2.310 178.912 176.600 0.003 0.000 0.991 168 E CA 1.183 57.585 56.400 0.003 0.000 0.802 168 E CB -0.241 29.460 29.700 0.003 0.000 0.759 168 E HN 0.456 nan 8.360 nan 0.000 0.447 169 L N 0.936 122.160 121.223 0.003 0.000 2.012 169 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 169 L C 2.556 179.428 176.870 0.002 0.000 1.073 169 L CA 0.898 55.739 54.840 0.002 0.000 0.748 169 L CB -0.438 41.623 42.059 0.003 0.000 0.891 169 L HN 0.072 nan 8.230 nan 0.000 0.431 170 V N -0.028 119.888 119.914 0.004 0.000 2.295 170 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 170 V C 2.526 178.620 176.094 0.001 0.000 1.049 170 V CA 2.061 64.364 62.300 0.004 0.000 1.024 170 V CB -0.571 31.258 31.823 0.009 0.000 0.648 170 V HN 0.452 nan 8.190 nan 0.000 0.447 171 K N 0.267 120.668 120.400 0.002 0.000 2.103 171 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 171 K C 2.275 178.874 176.600 -0.002 0.000 1.048 171 K CA 1.945 58.232 56.287 -0.000 0.000 0.930 171 K CB -0.153 32.348 32.500 0.001 0.000 0.716 171 K HN 0.413 nan 8.250 nan 0.000 0.444 172 K N 0.065 120.464 120.400 -0.001 0.000 2.103 172 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 172 K C 1.778 178.376 176.600 -0.003 0.000 1.052 172 K CA 1.008 57.294 56.287 -0.002 0.000 0.945 172 K CB 0.244 32.744 32.500 -0.001 0.000 0.722 172 K HN 0.006 nan 8.250 nan 0.000 0.443 173 V N 0.978 120.891 119.914 -0.003 0.000 2.346 173 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 173 V C 0.746 176.836 176.094 -0.007 0.000 1.037 173 V CA 0.971 63.269 62.300 -0.004 0.000 1.029 173 V CB -0.222 31.599 31.823 -0.003 0.000 0.663 173 V HN 0.388 nan 8.190 nan 0.000 0.454 174 N N -0.799 117.896 118.700 -0.008 0.000 2.664 174 N HA 0.239 4.979 4.740 -0.000 0.000 0.268 174 N C -2.485 173.016 175.510 -0.016 0.000 1.222 174 N CA -1.215 51.827 53.050 -0.014 0.000 0.805 174 N CB 2.017 40.494 38.487 -0.017 0.000 1.399 174 N HN -0.056 nan 8.380 nan 0.000 0.547 175 P HA -0.080 nan 4.420 nan 0.000 0.220 175 P C 0.535 177.822 177.300 -0.022 0.000 1.144 175 P CA 1.231 64.323 63.100 -0.014 0.000 0.800 175 P CB 0.499 32.193 31.700 -0.011 0.000 0.772 176 E N -1.045 119.136 120.200 -0.031 0.000 2.299 176 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 176 E C 0.315 176.871 176.600 -0.073 0.000 0.998 176 E CA 0.190 56.561 56.400 -0.048 0.000 0.851 176 E CB 0.028 29.698 29.700 -0.050 0.000 0.795 176 E HN 0.082 nan 8.360 nan 0.000 0.492 177 V N 2.958 122.835 119.914 -0.062 0.000 2.614 177 V HA 0.030 4.150 4.120 -0.000 0.000 0.291 177 V C 0.370 176.435 176.094 -0.048 0.000 1.049 177 V CA 0.038 62.292 62.300 -0.076 0.000 1.038 177 V CB 0.923 32.721 31.823 -0.042 0.000 0.980 177 V HN 0.036 nan 8.190 nan 0.000 0.481 178 K N 3.382 123.747 120.400 -0.058 0.000 2.123 178 K HA 0.634 4.954 4.320 -0.000 0.000 0.259 178 K C -0.788 175.888 176.600 0.128 0.000 0.960 178 K CA -0.625 55.692 56.287 0.050 0.000 0.872 178 K CB 2.208 34.777 32.500 0.116 0.000 1.079 178 K HN 0.390 nan 8.250 nan 0.000 0.440 179 V N 3.903 123.879 119.914 0.104 0.000 2.483 179 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 179 V C 0.119 176.259 176.094 0.076 0.000 1.035 179 V CA -0.820 61.531 62.300 0.086 0.000 0.896 179 V CB 1.330 33.181 31.823 0.047 0.000 0.986 179 V HN 0.508 nan 8.190 nan 0.000 0.447 180 L N 3.835 125.093 121.223 0.059 0.000 2.309 180 L HA 0.826 5.165 4.340 -0.000 0.000 0.261 180 L C -0.452 176.425 176.870 0.012 0.000 1.021 180 L CA -0.614 54.236 54.840 0.016 0.000 0.823 180 L CB 2.353 44.398 42.059 -0.022 0.000 1.366 180 L HN 0.857 nan 8.230 nan 0.000 0.423 181 C N -1.053 118.246 119.300 -0.002 0.000 2.889 181 C HA 1.034 5.494 4.460 -0.000 0.000 0.307 181 C C 0.035 175.024 174.990 -0.002 0.000 1.251 181 C CA -0.448 58.571 59.018 0.001 0.000 1.593 181 C CB 0.975 28.715 27.740 0.001 0.000 2.104 181 C HN 0.955 nan 8.230 nan 0.000 0.476 182 G N -0.248 108.554 108.800 0.003 0.000 2.708 182 G HA2 0.988 4.948 3.960 -0.000 0.000 0.289 182 G HA3 0.988 4.948 3.960 -0.000 0.000 0.289 182 G C -0.558 174.349 174.900 0.013 0.000 1.416 182 G CA -0.125 44.982 45.100 0.011 0.000 0.829 182 G HN 2.707 nan 8.290 nan 0.000 0.480 183 A N -1.729 121.107 122.820 0.026 0.000 2.433 183 A HA 0.483 4.803 4.320 -0.000 0.000 0.685 183 A C 1.413 179.009 177.584 0.021 0.000 0.144 183 A CA 1.097 53.151 52.037 0.028 0.000 0.043 183 A CB -1.247 17.761 19.000 0.015 0.000 3.967 183 A HN 2.965 nan 8.150 nan 0.000 0.547 184 G N 0.582 109.397 108.800 0.025 0.000 2.205 184 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.261 184 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.261 184 G C 0.264 175.168 174.900 0.008 0.000 0.980 184 G CA 0.299 45.408 45.100 0.016 0.000 0.632 184 G HN 1.921 nan 8.290 nan 0.000 0.533 185 I N 2.447 123.021 120.570 0.007 0.000 2.581 185 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 185 I C 1.456 177.571 176.117 -0.004 0.000 1.129 185 I CA 1.445 62.745 61.300 -0.001 0.000 1.397 185 I CB 0.617 38.614 38.000 -0.005 0.000 1.399 185 I HN 0.440 nan 8.210 nan 0.000 0.537 186 S N 2.404 118.101 115.700 -0.006 0.000 2.648 186 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 186 S C 0.667 175.264 174.600 -0.006 0.000 1.080 186 S CA -0.315 57.880 58.200 -0.008 0.000 1.159 186 S CB 0.563 63.758 63.200 -0.008 0.000 1.091 186 S HN 0.511 nan 8.310 nan 0.000 0.605 187 T N 1.600 116.150 114.554 -0.006 0.000 2.895 187 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 187 T C 1.373 176.066 174.700 -0.012 0.000 1.014 187 T CA -0.058 62.039 62.100 -0.004 0.000 1.037 187 T CB 1.456 70.322 68.868 -0.002 0.000 1.006 187 T HN 0.280 nan 8.240 nan 0.000 0.468 188 G N 0.526 109.317 108.800 -0.014 0.000 2.470 188 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.220 188 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.220 188 G C 1.192 176.077 174.900 -0.026 0.000 1.121 188 G CA 0.620 45.702 45.100 -0.030 0.000 0.766 188 G HN 0.812 nan 8.290 nan 0.000 0.553 189 E N 0.474 120.665 120.200 -0.015 0.000 2.072 189 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 189 E C 1.740 178.332 176.600 -0.013 0.000 0.985 189 E CA 1.059 57.452 56.400 -0.012 0.000 0.801 189 E CB 0.026 29.722 29.700 -0.006 0.000 0.750 189 E HN 0.304 nan 8.360 nan 0.000 0.452 190 D N 0.144 120.537 120.400 -0.012 0.000 2.144 190 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 190 D C 2.057 178.348 176.300 -0.016 0.000 0.984 190 D CA 0.903 54.897 54.000 -0.011 0.000 0.834 190 D CB -0.138 40.657 40.800 -0.009 0.000 0.955 190 D HN 0.138 nan 8.370 nan 0.000 0.465 191 V N 1.176 121.077 119.914 -0.022 0.000 2.427 191 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 191 V C 2.485 178.562 176.094 -0.028 0.000 1.051 191 V CA 1.434 63.716 62.300 -0.029 0.000 1.048 191 V CB -0.414 31.384 31.823 -0.042 0.000 0.666 191 V HN 0.166 nan 8.190 nan 0.000 0.456 192 K N 0.263 120.647 120.400 -0.026 0.000 2.025 192 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 192 K C 2.256 178.847 176.600 -0.016 0.000 1.049 192 K CA 1.480 57.754 56.287 -0.022 0.000 0.933 192 K CB -0.087 32.400 32.500 -0.021 0.000 0.714 192 K HN 0.392 nan 8.250 nan 0.000 0.438 193 K N 0.249 120.641 120.400 -0.013 0.000 2.002 193 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 193 K C 2.245 178.840 176.600 -0.008 0.000 1.048 193 K CA 1.271 57.553 56.287 -0.009 0.000 0.930 193 K CB -0.265 32.231 32.500 -0.007 0.000 0.714 193 K HN 0.200 nan 8.250 nan 0.000 0.438 194 A N 1.819 124.633 122.820 -0.010 0.000 1.884 194 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 194 A C 2.177 179.756 177.584 -0.007 0.000 1.197 194 A CA 1.808 53.840 52.037 -0.008 0.000 0.637 194 A CB -0.860 18.133 19.000 -0.012 0.000 0.827 194 A HN 0.238 nan 8.150 nan 0.000 0.450 195 I N -0.617 119.947 120.570 -0.011 0.000 2.286 195 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 195 I C 2.477 178.591 176.117 -0.005 0.000 1.115 195 I CA 1.593 62.888 61.300 -0.009 0.000 1.392 195 I CB -0.546 37.445 38.000 -0.014 0.000 1.065 195 I HN 0.452 nan 8.210 nan 0.000 0.418 196 E N 0.959 121.155 120.200 -0.006 0.000 2.118 196 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 196 E C 2.079 178.678 176.600 -0.002 0.000 0.992 196 E CA 1.101 57.498 56.400 -0.004 0.000 0.804 196 E CB -0.180 29.517 29.700 -0.005 0.000 0.741 196 E HN 0.495 nan 8.360 nan 0.000 0.458 197 L N -0.255 120.967 121.223 -0.001 0.000 2.633 197 L HA 0.003 4.343 4.340 -0.000 0.000 0.235 197 L C 1.432 178.303 176.870 0.003 0.000 1.163 197 L CA 0.614 55.455 54.840 0.000 0.000 0.859 197 L CB -0.215 41.844 42.059 0.000 0.000 0.973 197 L HN 0.375 nan 8.230 nan 0.000 0.451 198 G N -1.215 107.588 108.800 0.004 0.000 2.184 198 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.206 198 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.206 198 G C 0.350 175.257 174.900 0.012 0.000 0.995 198 G CA 0.015 45.119 45.100 0.007 0.000 0.651 198 G HN 0.230 nan 8.290 nan 0.000 0.511 199 T N -0.015 114.544 114.554 0.009 0.000 2.828 199 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 199 T C 1.292 176.002 174.700 0.015 0.000 1.019 199 T CA 0.484 62.592 62.100 0.014 0.000 1.031 199 T CB 2.080 70.951 68.868 0.006 0.000 1.001 199 T HN 0.273 nan 8.240 nan 0.000 0.531 200 V N 0.937 120.866 119.914 0.026 0.000 3.578 200 V HA 0.471 4.590 4.120 -0.000 0.000 0.290 200 V C 0.902 176.992 176.094 -0.007 0.000 1.376 200 V CA 1.012 63.329 62.300 0.028 0.000 1.083 200 V CB -0.226 31.646 31.823 0.081 0.000 0.911 200 V HN 1.146 nan 8.190 nan 0.000 0.433 201 G N -0.818 107.967 108.800 -0.025 0.000 2.345 201 G HA2 0.385 4.344 3.960 -0.000 0.000 0.285 201 G HA3 0.385 4.344 3.960 -0.000 0.000 0.285 201 G C -1.880 172.986 174.900 -0.057 0.000 1.297 201 G CA -0.037 45.028 45.100 -0.057 0.000 0.875 201 G HN -0.054 nan 8.290 nan 0.000 0.506 202 V N -0.064 119.805 119.914 -0.076 0.000 3.007 202 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 202 V C -1.154 174.897 176.094 -0.071 0.000 1.120 202 V CA -0.737 61.528 62.300 -0.058 0.000 0.980 202 V CB 1.948 33.746 31.823 -0.041 0.000 1.033 202 V HN 1.047 nan 8.190 nan 0.000 0.429 203 L N 5.958 127.157 121.223 -0.041 0.000 2.325 203 L HA 0.886 5.226 4.340 -0.000 0.000 0.281 203 L C -0.945 175.933 176.870 0.013 0.000 1.004 203 L CA -0.027 54.797 54.840 -0.027 0.000 0.823 203 L CB 1.123 43.180 42.059 -0.003 0.000 1.236 203 L HN 0.631 nan 8.230 nan 0.000 0.415 204 L N 3.618 124.853 121.223 0.021 0.000 2.397 204 L HA 1.116 5.456 4.340 -0.000 0.000 0.251 204 L C -0.272 176.636 176.870 0.064 0.000 1.064 204 L CA 0.179 55.043 54.840 0.040 0.000 0.859 204 L CB 1.180 43.248 42.059 0.014 0.000 1.468 204 L HN 0.487 nan 8.230 nan 0.000 0.411 205 A N -0.067 122.789 122.820 0.060 0.000 1.714 205 A HA 0.314 4.634 4.320 -0.000 0.000 0.158 205 A C 1.603 179.135 177.584 -0.087 0.000 1.763 205 A CA 0.763 52.835 52.037 0.059 0.000 1.419 205 A CB -0.892 18.221 19.000 0.188 0.000 1.113 205 A HN 1.055 nan 8.150 nan 0.000 0.895 206 S N 0.734 116.368 115.700 -0.110 0.000 2.392 206 S HA -0.095 4.375 4.470 -0.000 0.000 0.232 206 S C 1.989 176.484 174.600 -0.175 0.000 1.041 206 S CA 1.900 59.948 58.200 -0.253 0.000 1.026 206 S CB -1.343 61.793 63.200 -0.107 0.000 0.845 206 S HN 1.294 nan 8.310 nan 0.000 0.465 207 G N 0.982 109.730 108.800 -0.087 0.000 2.503 207 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.221 207 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.221 207 G C 1.344 176.197 174.900 -0.078 0.000 1.131 207 G CA 1.308 46.370 45.100 -0.063 0.000 0.756 207 G HN 0.541 nan 8.290 nan 0.000 0.572 208 V N -0.792 119.063 119.914 -0.099 0.000 2.690 208 V HA 0.003 4.123 4.120 -0.000 0.000 0.240 208 V C 2.845 178.828 176.094 -0.184 0.000 1.078 208 V CA 1.699 63.937 62.300 -0.103 0.000 1.102 208 V CB -0.364 31.420 31.823 -0.065 0.000 0.800 208 V HN 0.327 nan 8.190 nan 0.000 0.479 209 T N 0.089 114.479 114.554 -0.274 0.000 2.737 209 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 209 T C 1.624 176.100 174.700 -0.374 0.000 1.040 209 T CA 1.453 63.304 62.100 -0.415 0.000 1.142 209 T CB -0.135 68.321 68.868 -0.687 0.000 0.861 209 T HN 0.342 nan 8.240 nan 0.000 0.456 210 K N 0.444 120.655 120.400 -0.315 0.000 2.358 210 K HA 0.374 4.694 4.320 -0.000 0.000 0.197 210 K C 0.619 177.144 176.600 -0.126 0.000 1.025 210 K CA -0.117 56.045 56.287 -0.210 0.000 1.104 210 K CB 0.500 32.891 32.500 -0.181 0.000 0.855 210 K HN 0.247 nan 8.250 nan 0.000 0.531 211 A N 2.049 124.797 122.820 -0.119 0.000 2.488 211 A HA 0.044 4.364 4.320 -0.000 0.000 0.249 211 A C 1.035 178.580 177.584 -0.065 0.000 1.083 211 A CA 0.020 52.011 52.037 -0.075 0.000 0.768 211 A CB 0.325 19.288 19.000 -0.061 0.000 1.017 211 A HN 0.151 nan 8.150 nan 0.000 0.496 212 K N 0.598 120.970 120.400 -0.046 0.000 2.103 212 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 212 K C -0.053 176.525 176.600 -0.037 0.000 1.048 212 K CA 1.785 58.049 56.287 -0.039 0.000 0.930 212 K CB 0.092 32.575 32.500 -0.028 0.000 0.716 212 K HN 0.792 nan 8.250 nan 0.000 0.444 213 D N -0.623 119.758 120.400 -0.032 0.000 2.432 213 D HA 0.165 4.805 4.640 -0.000 0.000 0.265 213 D C -2.215 174.073 176.300 -0.020 0.000 1.160 213 D CA -2.521 51.463 54.000 -0.026 0.000 0.911 213 D CB 1.377 42.165 40.800 -0.020 0.000 1.052 213 D HN -0.230 nan 8.370 nan 0.000 0.508 214 P HA -0.204 nan 4.420 nan 0.000 0.216 214 P C 1.197 178.505 177.300 0.014 0.000 1.157 214 P CA 1.080 64.161 63.100 -0.031 0.000 0.880 214 P CB 0.377 32.041 31.700 -0.061 0.000 0.791 215 E N -0.042 120.174 120.200 0.026 0.000 2.038 215 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 215 E C 2.116 178.781 176.600 0.109 0.000 1.000 215 E CA 1.437 57.878 56.400 0.068 0.000 0.803 215 E CB -0.278 29.446 29.700 0.040 0.000 0.750 215 E HN 0.090 nan 8.360 nan 0.000 0.448 216 K N 0.083 120.521 120.400 0.064 0.000 2.063 216 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 216 K C 2.008 178.685 176.600 0.127 0.000 1.048 216 K CA 1.343 57.682 56.287 0.088 0.000 0.928 216 K CB -0.209 32.307 32.500 0.027 0.000 0.713 216 K HN 0.155 nan 8.250 nan 0.000 0.442 217 A N 1.252 124.115 122.820 0.071 0.000 1.902 217 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 217 A C 2.086 179.710 177.584 0.068 0.000 1.181 217 A CA 1.485 53.553 52.037 0.051 0.000 0.623 217 A CB -0.506 18.498 19.000 0.007 0.000 0.818 217 A HN 0.368 nan 8.150 nan 0.000 0.443 218 I N -1.913 118.709 120.570 0.087 0.000 2.252 218 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 218 I C 2.522 178.701 176.117 0.102 0.000 1.102 218 I CA 1.143 62.492 61.300 0.083 0.000 1.385 218 I CB -0.336 37.724 38.000 0.100 0.000 1.064 218 I HN 0.679 nan 8.210 nan 0.000 0.414 219 W N 2.566 123.867 121.300 0.001 0.000 2.358 219 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 219 W C 1.985 178.503 176.519 -0.002 0.000 1.208 219 W CA 1.771 59.117 57.345 0.001 0.000 1.274 219 W CB -0.241 29.218 29.460 -0.002 0.000 1.138 219 W HN 0.243 nan 8.180 nan 0.000 0.515 220 D N 0.713 121.216 120.400 0.172 0.000 2.104 220 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 220 D C 2.320 178.604 176.300 -0.027 0.000 0.994 220 D CA 1.814 55.862 54.000 0.079 0.000 0.830 220 D CB -0.905 39.946 40.800 0.085 0.000 0.959 220 D HN 0.237 nan 8.370 nan 0.000 0.452 221 L N 0.488 121.693 121.223 -0.029 0.000 2.012 221 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 221 L C 2.573 179.377 176.870 -0.111 0.000 1.073 221 L CA 0.781 55.588 54.840 -0.054 0.000 0.748 221 L CB -0.449 41.588 42.059 -0.037 0.000 0.891 221 L HN -0.046 nan 8.230 nan 0.000 0.431 222 V N -0.366 119.439 119.914 -0.181 0.000 2.626 222 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 222 V C 2.618 178.518 176.094 -0.323 0.000 1.067 222 V CA 1.709 63.847 62.300 -0.270 0.000 1.081 222 V CB -0.565 31.021 31.823 -0.396 0.000 0.686 222 V HN 0.645 nan 8.190 nan 0.000 0.468 223 S N 1.190 116.685 115.700 -0.343 0.000 2.469 223 S HA -0.061 4.409 4.470 -0.000 0.000 0.238 223 S C 1.761 176.280 174.600 -0.135 0.000 0.998 223 S CA 1.142 59.189 58.200 -0.255 0.000 0.957 223 S CB -0.494 62.621 63.200 -0.142 0.000 0.764 223 S HN 0.571 nan 8.310 nan 0.000 0.514 224 G N 0.546 109.278 108.800 -0.114 0.000 3.262 224 G HA2 0.468 4.428 3.960 -0.000 0.000 0.228 224 G HA3 0.468 4.428 3.960 -0.000 0.000 0.228 224 G C 0.240 175.096 174.900 -0.073 0.000 1.197 224 G CA -0.218 44.839 45.100 -0.073 0.000 0.819 224 G HN 0.531 nan 8.290 nan 0.000 0.531 225 I N 0.000 120.511 120.570 -0.098 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 225 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494