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_F 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 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 K N -0.202 120.244 120.400 0.077 0.000 2.536 3 K HA 0.692 5.012 4.320 -0.000 0.000 0.269 3 K C -1.409 175.294 176.600 0.172 0.000 0.965 3 K CA -0.642 55.730 56.287 0.142 0.000 0.860 3 K CB 2.293 34.840 32.500 0.078 0.000 1.423 3 K HN 0.569 nan 8.250 nan 0.000 0.438 4 L N 1.318 122.695 121.223 0.257 0.000 2.375 4 L HA 0.420 4.760 4.340 -0.000 0.000 0.268 4 L C 0.258 177.188 176.870 0.100 0.000 1.058 4 L CA -0.773 54.150 54.840 0.138 0.000 0.803 4 L CB 0.905 43.000 42.059 0.061 0.000 1.212 4 L HN 0.461 nan 8.230 nan 0.000 0.451 5 K N 2.099 122.527 120.400 0.047 0.000 2.307 5 K HA -0.033 4.287 4.320 -0.000 0.000 0.285 5 K C 0.711 177.330 176.600 0.032 0.000 1.073 5 K CA -0.196 56.117 56.287 0.044 0.000 0.996 5 K CB 0.384 32.908 32.500 0.040 0.000 0.994 5 K HN 0.513 nan 8.250 nan 0.000 0.452 6 E N 2.453 122.685 120.200 0.054 0.000 2.786 6 E HA -0.242 4.108 4.350 -0.000 0.000 0.237 6 E C -1.576 175.030 176.600 0.010 0.000 0.950 6 E CA 1.663 58.094 56.400 0.050 0.000 1.380 6 E CB -2.024 27.703 29.700 0.045 0.000 1.351 6 E HN 0.640 nan 8.360 nan 0.000 0.484 7 P HA 0.031 nan 4.420 nan 0.000 0.259 7 P C -0.446 176.822 177.300 -0.053 0.000 1.211 7 P CA 0.737 63.822 63.100 -0.025 0.000 0.810 7 P CB -0.158 31.528 31.700 -0.023 0.000 0.815 8 I N 4.636 125.155 120.570 -0.083 0.000 2.441 8 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 8 I C 0.057 176.092 176.117 -0.138 0.000 0.994 8 I CA -0.751 60.465 61.300 -0.140 0.000 1.144 8 I CB 1.843 39.701 38.000 -0.237 0.000 1.314 8 I HN 0.072 nan 8.210 nan 0.000 0.445 9 I N 5.423 125.907 120.570 -0.142 0.000 2.437 9 I HA 0.411 4.581 4.170 -0.000 0.000 0.279 9 I C 0.035 176.060 176.117 -0.153 0.000 1.028 9 I CA -0.433 60.797 61.300 -0.117 0.000 1.142 9 I CB 1.331 39.284 38.000 -0.079 0.000 1.266 9 I HN 0.574 nan 8.210 nan 0.000 0.461 10 A N 8.134 130.850 122.820 -0.174 0.000 2.256 10 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 10 A C -0.194 177.326 177.584 -0.106 0.000 1.318 10 A CA -0.436 51.470 52.037 -0.218 0.000 0.894 10 A CB 0.388 19.196 19.000 -0.321 0.000 1.165 10 A HN 0.630 nan 8.150 nan 0.000 0.525 11 I N 2.911 123.448 120.570 -0.056 0.000 2.312 11 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 11 I C 0.119 176.301 176.117 0.108 0.000 1.031 11 I CA -0.511 60.832 61.300 0.072 0.000 1.293 11 I CB 1.075 39.192 38.000 0.195 0.000 1.403 11 I HN 0.633 nan 8.210 nan 0.000 0.484 12 N N 6.521 125.301 118.700 0.132 0.000 2.437 12 N HA 0.154 4.894 4.740 -0.000 0.000 0.243 12 N C 0.436 176.144 175.510 0.330 0.000 1.041 12 N CA -0.214 52.919 53.050 0.138 0.000 0.940 12 N CB 0.438 38.969 38.487 0.074 0.000 1.133 12 N HN 0.292 nan 8.380 nan 0.000 0.506 13 F N 3.238 123.218 119.950 0.050 0.000 2.408 13 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 13 F C 1.661 177.576 175.800 0.191 0.000 1.090 13 F CA 0.268 58.330 58.000 0.102 0.000 1.427 13 F CB -0.582 38.459 39.000 0.069 0.000 1.070 13 F HN 0.513 nan 8.300 nan 0.000 0.549 14 K N -0.856 119.706 120.400 0.269 0.000 1.699 14 K HA -0.358 3.962 4.320 -0.000 0.000 0.127 14 K C 0.993 177.621 176.600 0.047 0.000 1.157 14 K CA 1.907 58.243 56.287 0.081 0.000 0.341 14 K CB -1.623 30.900 32.500 0.037 0.000 0.645 14 K HN 0.154 nan 8.250 nan 0.000 0.848 15 T N 0.097 114.594 114.554 -0.096 0.000 3.399 15 T HA 0.292 4.642 4.350 -0.000 0.000 0.305 15 T C -1.151 173.491 174.700 -0.097 0.000 0.983 15 T CA -0.234 61.817 62.100 -0.082 0.000 0.967 15 T CB -0.020 68.774 68.868 -0.124 0.000 1.186 15 T HN 0.261 nan 8.240 nan 0.000 0.504 16 Y N 0.777 121.083 120.300 0.009 0.000 2.511 16 Y HA 0.162 4.712 4.550 -0.000 0.000 0.332 16 Y C 1.505 177.393 175.900 -0.019 0.000 1.177 16 Y CA -0.539 57.553 58.100 -0.013 0.000 1.422 16 Y CB 0.335 38.774 38.460 -0.034 0.000 1.271 16 Y HN 0.115 nan 8.280 nan 0.000 0.550 17 I N 1.995 122.645 120.570 0.133 0.000 2.454 17 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 17 I C 1.566 177.711 176.117 0.047 0.000 1.156 17 I CA 1.498 62.839 61.300 0.068 0.000 1.433 17 I CB -0.225 37.803 38.000 0.046 0.000 1.082 17 I HN 0.680 nan 8.210 nan 0.000 0.432 18 E N 0.532 120.760 120.200 0.047 0.000 2.347 18 E HA 0.084 4.434 4.350 -0.000 0.000 0.196 18 E C 1.202 177.746 176.600 -0.093 0.000 1.008 18 E CA 0.950 57.330 56.400 -0.033 0.000 0.852 18 E CB -0.178 29.476 29.700 -0.077 0.000 0.783 18 E HN 0.495 nan 8.360 nan 0.000 0.505 19 A N 0.619 123.403 122.820 -0.060 0.000 2.985 19 A HA 0.321 4.641 4.320 -0.000 0.000 0.303 19 A C -0.195 177.415 177.584 0.044 0.000 1.048 19 A CA -0.430 51.508 52.037 -0.166 0.000 1.016 19 A CB 0.177 18.976 19.000 -0.335 0.000 1.118 19 A HN -0.020 nan 8.150 nan 0.000 0.529 20 T N -0.528 114.053 114.554 0.046 0.000 2.885 20 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 20 T C 1.275 176.013 174.700 0.064 0.000 1.019 20 T CA 0.381 62.526 62.100 0.075 0.000 1.010 20 T CB 1.603 70.503 68.868 0.053 0.000 1.022 20 T HN 1.307 nan 8.240 nan 0.000 0.466 21 G N 2.737 111.582 108.800 0.075 0.000 2.698 21 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.346 21 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.346 21 G C 1.184 176.119 174.900 0.058 0.000 1.287 21 G CA 1.289 46.425 45.100 0.061 0.000 0.990 21 G HN 0.747 nan 8.290 nan 0.000 0.545 22 K N 0.294 120.718 120.400 0.039 0.000 2.063 22 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 22 K C 2.830 179.445 176.600 0.025 0.000 1.048 22 K CA 1.619 57.925 56.287 0.032 0.000 0.928 22 K CB -0.194 32.319 32.500 0.022 0.000 0.713 22 K HN 0.441 nan 8.250 nan 0.000 0.442 23 R N 0.209 120.716 120.500 0.012 0.000 2.148 23 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 23 R C 2.319 178.597 176.300 -0.036 0.000 1.103 23 R CA 0.969 57.059 56.100 -0.016 0.000 0.983 23 R CB -0.223 30.061 30.300 -0.027 0.000 0.874 23 R HN 0.177 nan 8.270 nan 0.000 0.451 24 A N 1.303 124.130 122.820 0.012 0.000 1.898 24 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 24 A C 2.048 179.728 177.584 0.159 0.000 1.181 24 A CA 0.836 52.913 52.037 0.066 0.000 0.620 24 A CB -0.360 18.780 19.000 0.233 0.000 0.819 24 A HN 0.214 nan 8.150 nan 0.000 0.442 25 L N 0.428 121.722 121.223 0.118 0.000 2.083 25 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 25 L C 2.095 179.014 176.870 0.082 0.000 1.083 25 L CA 2.318 57.224 54.840 0.110 0.000 0.752 25 L CB -0.766 41.337 42.059 0.073 0.000 0.899 25 L HN 0.536 nan 8.230 nan 0.000 0.433 26 E N -0.314 119.910 120.200 0.040 0.000 2.058 26 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 26 E C 2.247 178.857 176.600 0.016 0.000 0.997 26 E CA 1.900 58.310 56.400 0.017 0.000 0.801 26 E CB -0.290 29.403 29.700 -0.011 0.000 0.746 26 E HN 0.572 nan 8.360 nan 0.000 0.450 27 I N 1.087 121.641 120.570 -0.026 0.000 2.286 27 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 27 I C 2.561 178.751 176.117 0.121 0.000 1.115 27 I CA 0.836 62.110 61.300 -0.043 0.000 1.392 27 I CB -0.334 37.472 38.000 -0.323 0.000 1.065 27 I HN 0.081 nan 8.210 nan 0.000 0.418 28 A N 0.858 123.821 122.820 0.239 0.000 1.933 28 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 28 A C 2.321 179.992 177.584 0.145 0.000 1.175 28 A CA 1.595 53.784 52.037 0.254 0.000 0.628 28 A CB -0.402 18.737 19.000 0.232 0.000 0.814 28 A HN 0.316 nan 8.150 nan 0.000 0.444 29 K N -0.443 120.023 120.400 0.110 0.000 2.148 29 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 29 K C 2.275 178.927 176.600 0.086 0.000 1.050 29 K CA 0.894 57.233 56.287 0.087 0.000 0.942 29 K CB -0.255 32.284 32.500 0.064 0.000 0.724 29 K HN 0.445 nan 8.250 nan 0.000 0.446 30 A N 1.497 124.364 122.820 0.079 0.000 1.902 30 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 30 A C 2.357 180.008 177.584 0.111 0.000 1.181 30 A CA 1.844 53.927 52.037 0.077 0.000 0.623 30 A CB -0.668 18.363 19.000 0.051 0.000 0.818 30 A HN 0.322 nan 8.150 nan 0.000 0.443 31 A N -0.336 122.557 122.820 0.121 0.000 1.902 31 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 31 A C 2.060 179.738 177.584 0.157 0.000 1.181 31 A CA 1.824 53.941 52.037 0.133 0.000 0.623 31 A CB -0.567 18.512 19.000 0.133 0.000 0.818 31 A HN 0.682 nan 8.150 nan 0.000 0.443 32 E N -0.100 120.190 120.200 0.150 0.000 2.110 32 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 32 E C 2.059 178.783 176.600 0.206 0.000 0.988 32 E CA 1.464 57.979 56.400 0.191 0.000 0.804 32 E CB -0.145 29.642 29.700 0.145 0.000 0.745 32 E HN 0.628 nan 8.360 nan 0.000 0.458 33 K N 0.271 120.761 120.400 0.149 0.000 1.991 33 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 33 K C 2.093 178.793 176.600 0.166 0.000 1.049 33 K CA 1.685 58.047 56.287 0.124 0.000 0.932 33 K CB -0.118 32.438 32.500 0.093 0.000 0.717 33 K HN 0.049 nan 8.250 nan 0.000 0.441 34 V N 1.029 121.076 119.914 0.221 0.000 2.453 34 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 34 V C 2.165 178.383 176.094 0.208 0.000 1.068 34 V CA 1.960 64.445 62.300 0.309 0.000 1.070 34 V CB -0.756 31.243 31.823 0.294 0.000 0.664 34 V HN 0.422 nan 8.190 nan 0.000 0.461 35 Y N 1.313 121.663 120.300 0.083 0.000 2.163 35 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 35 Y C 2.436 178.368 175.900 0.053 0.000 1.136 35 Y CA 1.628 59.753 58.100 0.041 0.000 1.147 35 Y CB -0.346 38.131 38.460 0.028 0.000 0.987 35 Y HN 0.140 nan 8.280 nan 0.000 0.509 36 K N 0.290 120.533 120.400 -0.263 0.000 2.097 36 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 36 K C 1.115 177.595 176.600 -0.199 0.000 1.049 36 K CA 1.751 57.843 56.287 -0.325 0.000 0.933 36 K CB -0.220 32.232 32.500 -0.080 0.000 0.717 36 K HN 0.649 nan 8.250 nan 0.000 0.442 37 E N -0.471 119.707 120.200 -0.036 0.000 2.411 37 E HA 0.100 4.450 4.350 -0.000 0.000 0.204 37 E C 0.252 176.915 176.600 0.105 0.000 1.059 37 E CA 0.070 56.508 56.400 0.064 0.000 1.112 37 E CB 0.906 30.701 29.700 0.157 0.000 1.168 37 E HN -0.073 nan 8.360 nan 0.000 0.445 38 T N -1.261 113.265 114.554 -0.047 0.000 3.367 38 T HA 0.231 4.581 4.350 -0.000 0.000 0.273 38 T C 1.194 175.832 174.700 -0.103 0.000 0.879 38 T CA 0.273 62.322 62.100 -0.085 0.000 0.952 38 T CB 0.760 69.524 68.868 -0.173 0.000 1.236 38 T HN 0.391 nan 8.240 nan 0.000 0.532 39 G N 1.495 110.196 108.800 -0.165 0.000 2.225 39 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 39 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 39 G C 0.211 175.197 174.900 0.143 0.000 0.988 39 G CA 0.200 45.258 45.100 -0.069 0.000 0.625 39 G HN 0.637 nan 8.290 nan 0.000 0.527 40 V N 2.428 122.403 119.914 0.103 0.000 2.572 40 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 40 V C 1.233 177.426 176.094 0.165 0.000 1.039 40 V CA 0.569 62.921 62.300 0.086 0.000 1.055 40 V CB 1.251 33.059 31.823 -0.025 0.000 0.969 40 V HN 0.342 nan 8.190 nan 0.000 0.482 41 T N 7.121 121.703 114.554 0.047 0.000 2.829 41 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 41 T C -0.026 174.615 174.700 -0.099 0.000 0.970 41 T CA 0.269 62.328 62.100 -0.068 0.000 1.168 41 T CB -0.249 68.561 68.868 -0.098 0.000 0.911 41 T HN 0.318 nan 8.240 nan 0.000 0.535 42 I N 4.851 125.334 120.570 -0.146 0.000 2.437 42 I HA 0.275 4.445 4.170 -0.000 0.000 0.279 42 I C 0.018 176.032 176.117 -0.172 0.000 1.028 42 I CA -0.720 60.512 61.300 -0.112 0.000 1.142 42 I CB 1.082 39.072 38.000 -0.018 0.000 1.266 42 I HN 0.313 nan 8.210 nan 0.000 0.461 43 V N 6.936 126.712 119.914 -0.230 0.000 2.509 43 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 43 V C 0.266 176.214 176.094 -0.244 0.000 1.047 43 V CA -0.546 61.567 62.300 -0.312 0.000 0.952 43 V CB 2.497 33.955 31.823 -0.608 0.000 0.988 43 V HN 0.412 nan 8.190 nan 0.000 0.469 44 V N 3.706 123.487 119.914 -0.221 0.000 2.495 44 V HA 0.756 4.876 4.120 -0.000 0.000 0.298 44 V C 0.157 176.038 176.094 -0.355 0.000 1.031 44 V CA -0.427 61.696 62.300 -0.296 0.000 0.871 44 V CB 1.901 33.561 31.823 -0.271 0.000 0.988 44 V HN 0.973 nan 8.190 nan 0.000 0.432 45 A N 7.536 130.070 122.820 -0.478 0.000 2.536 45 A HA 0.820 5.140 4.320 -0.000 0.000 0.329 45 A C -2.819 174.488 177.584 -0.462 0.000 1.321 45 A CA -1.537 50.322 52.037 -0.297 0.000 0.804 45 A CB 0.591 19.530 19.000 -0.101 0.000 1.126 45 A HN 0.591 nan 8.150 nan 0.000 0.480 46 P HA 0.262 nan 4.420 nan 0.000 0.276 46 P C -0.396 176.882 177.300 -0.037 0.000 1.261 46 P CA -0.435 62.500 63.100 -0.275 0.000 0.800 46 P CB 0.499 32.088 31.700 -0.185 0.000 1.066 47 Q N 0.446 120.287 119.800 0.069 0.000 2.361 47 Q HA 0.015 4.355 4.340 -0.000 0.000 0.276 47 Q C 1.048 177.068 176.000 0.032 0.000 1.022 47 Q CA -0.342 55.494 55.803 0.055 0.000 0.898 47 Q CB 0.205 28.987 28.738 0.073 0.000 1.246 47 Q HN 0.323 nan 8.270 nan 0.000 0.410 48 L N 3.827 125.065 121.223 0.025 0.000 2.051 48 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 48 L C 1.902 178.785 176.870 0.022 0.000 1.076 48 L CA 1.712 56.565 54.840 0.021 0.000 0.758 48 L CB -0.547 41.529 42.059 0.028 0.000 0.890 48 L HN 0.673 nan 8.230 nan 0.000 0.433 49 V N -0.709 119.222 119.914 0.027 0.000 3.026 49 V HA -0.209 3.911 4.120 -0.000 0.000 0.265 49 V C 1.245 177.359 176.094 0.032 0.000 1.121 49 V CA 2.061 64.378 62.300 0.028 0.000 1.142 49 V CB -0.604 31.235 31.823 0.027 0.000 0.730 49 V HN 0.571 nan 8.190 nan 0.000 0.503 50 D N -1.526 118.897 120.400 0.039 0.000 2.474 50 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 50 D C 1.708 178.028 176.300 0.033 0.000 1.120 50 D CA 0.033 54.061 54.000 0.047 0.000 0.836 50 D CB 0.557 41.404 40.800 0.079 0.000 1.019 50 D HN 0.416 nan 8.370 nan 0.000 0.507 51 L N 1.129 122.361 121.223 0.015 0.000 1.990 51 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 51 L C 2.565 179.437 176.870 0.002 0.000 1.072 51 L CA 1.644 56.483 54.840 -0.002 0.000 0.755 51 L CB 0.047 42.100 42.059 -0.010 0.000 0.889 51 L HN -0.081 nan 8.230 nan 0.000 0.432 52 R N -0.297 120.207 120.500 0.007 0.000 2.080 52 R HA -0.262 4.078 4.340 -0.000 0.000 0.236 52 R C 2.439 178.748 176.300 0.015 0.000 1.137 52 R CA 2.313 58.417 56.100 0.008 0.000 0.943 52 R CB -0.482 29.824 30.300 0.009 0.000 0.846 52 R HN 0.484 nan 8.270 nan 0.000 0.431 53 M N 0.436 120.049 119.600 0.021 0.000 2.082 53 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 53 M C 1.959 178.278 176.300 0.033 0.000 1.069 53 M CA 1.914 57.231 55.300 0.028 0.000 1.102 53 M CB -0.205 32.416 32.600 0.035 0.000 1.336 53 M HN 0.306 nan 8.290 nan 0.000 0.404 54 I N 0.586 121.177 120.570 0.035 0.000 2.252 54 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 54 I C 2.713 178.844 176.117 0.024 0.000 1.102 54 I CA 1.230 62.554 61.300 0.039 0.000 1.385 54 I CB -0.669 37.352 38.000 0.035 0.000 1.064 54 I HN 0.453 nan 8.210 nan 0.000 0.414 55 A N 0.355 123.182 122.820 0.011 0.000 1.972 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 55 A C 2.079 179.671 177.584 0.014 0.000 1.169 55 A CA 1.464 53.505 52.037 0.008 0.000 0.635 55 A CB -0.502 18.498 19.000 -0.001 0.000 0.810 55 A HN 0.479 nan 8.150 nan 0.000 0.446 56 E N 0.058 120.268 120.200 0.017 0.000 2.435 56 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 56 E C 1.087 177.702 176.600 0.025 0.000 1.029 56 E CA 0.854 57.265 56.400 0.019 0.000 0.865 56 E CB 0.001 29.712 29.700 0.018 0.000 0.833 56 E HN 0.716 nan 8.360 nan 0.000 0.510 57 S N -0.483 115.236 115.700 0.030 0.000 2.749 57 S HA 0.321 4.791 4.470 -0.000 0.000 0.246 57 S C -0.048 174.578 174.600 0.044 0.000 1.023 57 S CA -0.564 57.657 58.200 0.036 0.000 1.012 57 S CB 0.915 64.138 63.200 0.038 0.000 0.942 57 S HN -0.066 nan 8.310 nan 0.000 0.531 58 V N 1.046 120.984 119.914 0.042 0.000 2.932 58 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 58 V C 0.056 176.175 176.094 0.040 0.000 1.147 58 V CA -0.632 61.697 62.300 0.049 0.000 0.951 58 V CB 2.387 34.241 31.823 0.051 0.000 1.031 58 V HN 0.317 nan 8.190 nan 0.000 0.426 59 E N 2.852 123.085 120.200 0.056 0.000 2.170 59 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 59 E C 0.913 177.505 176.600 -0.013 0.000 0.981 59 E CA 0.549 56.978 56.400 0.048 0.000 0.830 59 E CB 0.303 30.068 29.700 0.108 0.000 0.775 59 E HN 0.731 nan 8.360 nan 0.000 0.470 60 I N 0.316 120.857 120.570 -0.048 0.000 2.993 60 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 60 I C -2.373 173.689 176.117 -0.092 0.000 1.215 60 I CA -1.982 59.219 61.300 -0.165 0.000 1.393 60 I CB -0.219 37.684 38.000 -0.161 0.000 1.371 60 I HN -0.310 nan 8.210 nan 0.000 0.602 61 P HA 0.137 nan 4.420 nan 0.000 0.267 61 P C -0.893 176.445 177.300 0.064 0.000 1.205 61 P CA -0.065 63.049 63.100 0.023 0.000 0.765 61 P CB 0.809 32.542 31.700 0.055 0.000 0.828 62 V N 5.438 125.425 119.914 0.123 0.000 2.378 62 V HA 0.350 4.470 4.120 -0.000 0.000 0.288 62 V C -0.282 175.945 176.094 0.221 0.000 1.016 62 V CA -0.334 62.023 62.300 0.096 0.000 0.840 62 V CB 0.350 32.177 31.823 0.006 0.000 0.994 62 V HN 0.352 nan 8.190 nan 0.000 0.431 63 F N 2.862 122.736 119.950 -0.127 0.000 2.425 63 F HA 0.779 5.306 4.527 -0.000 0.000 0.331 63 F C 0.739 176.481 175.800 -0.097 0.000 1.085 63 F CA -0.839 57.103 58.000 -0.096 0.000 1.028 63 F CB 1.645 40.592 39.000 -0.090 0.000 1.177 63 F HN 0.536 nan 8.300 nan 0.000 0.487 64 A N 2.189 125.031 122.820 0.036 0.000 2.272 64 A HA 0.324 4.644 4.320 -0.000 0.000 0.275 64 A C 0.744 178.365 177.584 0.063 0.000 1.096 64 A CA -0.265 51.780 52.037 0.014 0.000 0.822 64 A CB 0.496 19.478 19.000 -0.030 0.000 1.088 64 A HN 0.885 nan 8.150 nan 0.000 0.495 65 Q N -1.161 118.673 119.800 0.057 0.000 2.408 65 Q HA 0.126 4.466 4.340 -0.000 0.000 0.205 65 Q C -0.414 175.678 176.000 0.153 0.000 0.919 65 Q CA 0.827 56.675 55.803 0.076 0.000 0.932 65 Q CB 0.196 28.954 28.738 0.032 0.000 1.058 65 Q HN 0.822 nan 8.270 nan 0.000 0.517 66 H N -1.092 117.985 119.070 0.011 0.000 3.020 66 H HA 0.372 4.928 4.556 -0.000 0.000 0.303 66 H C -1.852 173.476 175.328 -0.001 0.000 1.332 66 H CA -0.900 55.155 56.048 0.011 0.000 1.282 66 H CB 0.735 30.500 29.762 0.006 0.000 1.928 66 H HN 0.076 nan 8.280 nan 0.000 0.519 67 I N 0.270 120.328 120.570 -0.854 0.000 2.894 67 I HA 0.572 4.742 4.170 -0.000 0.000 0.302 67 I C -1.334 174.379 176.117 -0.674 0.000 1.188 67 I CA -0.986 59.999 61.300 -0.525 0.000 1.014 67 I CB 2.659 40.511 38.000 -0.248 0.000 1.242 67 I HN 0.397 nan 8.210 nan 0.000 0.430 68 D N 4.552 124.805 120.400 -0.245 0.000 2.277 68 D HA 0.358 4.998 4.640 -0.000 0.000 0.250 68 D C -2.344 173.910 176.300 -0.077 0.000 1.032 68 D CA -1.407 52.552 54.000 -0.069 0.000 0.947 68 D CB 1.778 42.653 40.800 0.125 0.000 1.159 68 D HN 0.405 nan 8.370 nan 0.000 0.460 69 P HA 0.158 nan 4.420 nan 0.000 0.237 69 P C -0.373 176.862 177.300 -0.109 0.000 1.723 69 P CA 0.094 63.153 63.100 -0.068 0.000 0.882 69 P CB -0.441 31.233 31.700 -0.043 0.000 1.810 70 I N -3.734 116.753 120.570 -0.138 0.000 2.750 70 I HA 0.592 4.762 4.170 -0.000 0.000 0.308 70 I C -0.122 175.933 176.117 -0.103 0.000 1.016 70 I CA -1.283 59.876 61.300 -0.235 0.000 1.098 70 I CB 2.035 39.753 38.000 -0.470 0.000 1.279 70 I HN -0.332 nan 8.210 nan 0.000 0.454 71 K N 2.583 122.954 120.400 -0.050 0.000 2.185 71 K HA 0.546 4.866 4.320 -0.000 0.000 0.240 71 K C -2.588 174.079 176.600 0.112 0.000 0.983 71 K CA -1.775 54.530 56.287 0.030 0.000 0.873 71 K CB 1.230 33.753 32.500 0.038 0.000 1.118 71 K HN 0.383 nan 8.250 nan 0.000 0.441 72 P HA 0.070 nan 4.420 nan 0.000 0.264 72 P C 0.007 177.343 177.300 0.059 0.000 1.183 72 P CA 0.577 63.718 63.100 0.069 0.000 0.763 72 P CB 0.506 32.223 31.700 0.029 0.000 0.807 73 G N 1.097 109.900 108.800 0.005 0.000 2.491 73 G HA2 0.054 4.014 3.960 -0.000 0.000 0.183 73 G HA3 0.054 4.014 3.960 -0.000 0.000 0.183 73 G C -1.111 173.593 174.900 -0.327 0.000 1.221 73 G CA -0.527 44.486 45.100 -0.144 0.000 0.996 73 G HN 0.268 nan 8.290 nan 0.000 0.474 74 S N 1.829 117.176 115.700 -0.589 0.000 2.955 74 S HA 0.528 4.998 4.470 -0.000 0.000 0.294 74 S C -0.788 173.332 174.600 -0.801 0.000 1.198 74 S CA -0.365 57.521 58.200 -0.522 0.000 1.008 74 S CB -0.255 62.754 63.200 -0.317 0.000 1.279 74 S HN 0.504 nan 8.310 nan 0.000 0.508 75 H N 1.067 120.076 119.070 -0.102 0.000 2.514 75 H HA 0.173 4.729 4.556 -0.000 0.000 0.226 75 H C -0.252 175.065 175.328 -0.019 0.000 1.421 75 H CA -0.603 55.308 56.048 -0.228 0.000 1.394 75 H CB -0.243 29.313 29.762 -0.344 0.000 1.701 75 H HN 0.287 nan 8.280 nan 0.000 0.515 76 T N 0.699 115.315 114.554 0.104 0.000 2.866 76 T HA 0.170 4.520 4.350 -0.000 0.000 0.293 76 T C 1.441 176.311 174.700 0.282 0.000 1.005 76 T CA 1.566 63.756 62.100 0.149 0.000 1.162 76 T CB 0.404 69.324 68.868 0.087 0.000 0.968 76 T HN 0.887 nan 8.240 nan 0.000 0.530 77 G N 2.452 111.366 108.800 0.189 0.000 2.184 77 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 77 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 77 G C 0.106 175.072 174.900 0.110 0.000 0.975 77 G CA 0.079 45.255 45.100 0.127 0.000 0.642 77 G HN 0.870 nan 8.290 nan 0.000 0.536 78 H N -0.750 118.365 119.070 0.075 0.000 2.496 78 H HA 0.466 5.022 4.556 -0.000 0.000 0.342 78 H C -0.084 175.284 175.328 0.066 0.000 1.170 78 H CA -0.388 55.706 56.048 0.077 0.000 1.274 78 H CB 1.920 31.730 29.762 0.080 0.000 1.538 78 H HN 0.042 nan 8.280 nan 0.000 0.542 79 V N 3.781 123.797 119.914 0.171 0.000 2.353 79 V HA -0.017 4.103 4.120 -0.000 0.000 0.264 79 V C 0.162 176.288 176.094 0.054 0.000 1.049 79 V CA -0.396 61.960 62.300 0.093 0.000 0.896 79 V CB 0.367 32.234 31.823 0.073 0.000 1.025 79 V HN 0.340 nan 8.190 nan 0.000 0.475 80 L N 9.549 130.804 121.223 0.053 0.000 2.361 80 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 80 L C -1.448 175.418 176.870 -0.006 0.000 1.113 80 L CA -1.054 53.803 54.840 0.029 0.000 0.849 80 L CB 1.158 43.244 42.059 0.045 0.000 1.155 80 L HN 0.302 nan 8.230 nan 0.000 0.452 81 P HA -0.203 nan 4.420 nan 0.000 0.215 81 P C 0.893 178.169 177.300 -0.039 0.000 1.157 81 P CA 1.645 64.716 63.100 -0.048 0.000 0.874 81 P CB 0.099 31.765 31.700 -0.056 0.000 0.790 82 E N -0.234 119.951 120.200 -0.025 0.000 2.204 82 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 82 E C 1.975 178.565 176.600 -0.017 0.000 0.990 82 E CA 1.464 57.850 56.400 -0.022 0.000 0.821 82 E CB -1.222 28.470 29.700 -0.013 0.000 0.750 82 E HN 0.195 nan 8.360 nan 0.000 0.477 83 A N 1.822 124.637 122.820 -0.009 0.000 1.898 83 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 83 A C 2.626 180.202 177.584 -0.012 0.000 1.181 83 A CA 1.405 53.440 52.037 -0.004 0.000 0.620 83 A CB -0.739 18.266 19.000 0.009 0.000 0.819 83 A HN 0.143 nan 8.150 nan 0.000 0.442 84 V N 0.261 120.162 119.914 -0.022 0.000 2.407 84 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 84 V C 2.565 178.632 176.094 -0.045 0.000 1.055 84 V CA 2.410 64.690 62.300 -0.034 0.000 1.049 84 V CB -0.608 31.184 31.823 -0.051 0.000 0.662 84 V HN 0.616 nan 8.190 nan 0.000 0.455 85 K N 1.048 121.420 120.400 -0.047 0.000 2.001 85 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 85 K C 2.162 178.742 176.600 -0.034 0.000 1.048 85 K CA 1.950 58.207 56.287 -0.050 0.000 0.932 85 K CB -0.461 32.010 32.500 -0.048 0.000 0.715 85 K HN 0.511 nan 8.250 nan 0.000 0.437 86 E N -0.666 119.520 120.200 -0.024 0.000 2.265 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 86 E C 1.291 177.883 176.600 -0.013 0.000 0.996 86 E CA 0.885 57.276 56.400 -0.016 0.000 0.832 86 E CB -0.131 29.563 29.700 -0.010 0.000 0.756 86 E HN 0.406 nan 8.360 nan 0.000 0.491 87 A N -0.091 122.720 122.820 -0.015 0.000 2.209 87 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 87 A C 1.772 179.348 177.584 -0.013 0.000 1.158 87 A CA 1.122 53.152 52.037 -0.011 0.000 0.742 87 A CB -0.322 18.672 19.000 -0.010 0.000 0.790 87 A HN 0.491 nan 8.150 nan 0.000 0.472 88 G N -2.473 106.315 108.800 -0.021 0.000 2.201 88 G HA2 0.149 4.109 3.960 -0.000 0.000 0.212 88 G HA3 0.149 4.109 3.960 -0.000 0.000 0.212 88 G C 0.457 175.338 174.900 -0.032 0.000 0.994 88 G CA 0.143 45.231 45.100 -0.021 0.000 0.644 88 G HN 1.514 nan 8.290 nan 0.000 0.508 89 A N 0.134 122.925 122.820 -0.049 0.000 2.425 89 A HA 0.664 4.984 4.320 -0.000 0.000 0.242 89 A C 1.596 179.109 177.584 -0.119 0.000 1.077 89 A CA 0.912 52.902 52.037 -0.078 0.000 0.781 89 A CB 0.811 19.750 19.000 -0.102 0.000 1.020 89 A HN 1.616 nan 8.150 nan 0.000 0.494 90 V N -0.536 119.278 119.914 -0.167 0.000 3.477 90 V HA 0.634 4.754 4.120 -0.000 0.000 0.297 90 V C 0.598 176.410 176.094 -0.469 0.000 1.433 90 V CA 0.659 62.842 62.300 -0.194 0.000 1.052 90 V CB -0.647 31.146 31.823 -0.050 0.000 0.895 90 V HN 1.550 nan 8.190 nan 0.000 0.438 91 G N -0.985 107.275 108.800 -0.899 0.000 2.548 91 G HA2 0.564 4.524 3.960 -0.000 0.000 0.301 91 G HA3 0.564 4.524 3.960 -0.000 0.000 0.301 91 G C -1.322 172.915 174.900 -1.105 0.000 1.349 91 G CA 0.177 44.372 45.100 -1.508 0.000 0.792 91 G HN 0.382 nan 8.290 nan 0.000 0.481 92 T N -0.668 113.477 114.554 -0.681 0.000 2.942 92 T HA 0.561 4.911 4.350 -0.000 0.000 0.327 92 T C -0.980 173.802 174.700 0.136 0.000 1.360 92 T CA -0.506 61.514 62.100 -0.134 0.000 1.055 92 T CB 1.164 69.952 68.868 -0.133 0.000 1.261 92 T HN 0.528 nan 8.240 nan 0.000 0.485 93 L N 3.963 125.304 121.223 0.196 0.000 2.399 93 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 93 L C -0.434 176.523 176.870 0.146 0.000 1.114 93 L CA -0.770 54.190 54.840 0.200 0.000 0.804 93 L CB 0.971 43.138 42.059 0.180 0.000 1.146 93 L HN 0.488 nan 8.230 nan 0.000 0.451 94 L N 1.827 123.142 121.223 0.153 0.000 2.465 94 L HA 0.318 4.658 4.340 -0.000 0.000 0.257 94 L C -0.059 176.905 176.870 0.155 0.000 0.988 94 L CA -0.774 54.153 54.840 0.144 0.000 0.827 94 L CB 1.896 44.003 42.059 0.079 0.000 1.397 94 L HN 0.694 nan 8.230 nan 0.000 0.410 95 N N 1.079 119.880 118.700 0.168 0.000 2.721 95 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 95 N C -0.294 175.283 175.510 0.111 0.000 1.072 95 N CA 0.887 54.009 53.050 0.121 0.000 0.710 95 N CB -1.258 37.275 38.487 0.077 0.000 0.993 95 N HN 0.747 nan 8.380 nan 0.000 0.547 96 H N -0.771 118.338 119.070 0.064 0.000 2.771 96 H HA 0.298 4.854 4.556 -0.000 0.000 0.364 96 H C 1.446 176.789 175.328 0.026 0.000 1.133 96 H CA 0.977 57.053 56.048 0.046 0.000 1.423 96 H CB 0.825 30.616 29.762 0.049 0.000 1.425 96 H HN 0.190 nan 8.280 nan 0.000 0.606 97 S N 1.980 117.417 115.700 -0.437 0.000 2.407 97 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 97 S C 1.319 175.945 174.600 0.043 0.000 1.036 97 S CA 2.022 60.115 58.200 -0.179 0.000 1.013 97 S CB -0.195 62.851 63.200 -0.256 0.000 0.820 97 S HN 0.794 nan 8.310 nan 0.000 0.476 98 E N 0.073 120.456 120.200 0.305 0.000 2.489 98 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 98 E C 0.114 176.768 176.600 0.089 0.000 1.057 98 E CA -0.019 56.496 56.400 0.191 0.000 0.866 98 E CB 0.225 30.039 29.700 0.190 0.000 0.916 98 E HN 0.291 nan 8.360 nan 0.000 0.500 99 N N 0.516 119.272 118.700 0.093 0.000 2.605 99 N HA 0.078 4.818 4.740 -0.000 0.000 0.265 99 N C -1.362 174.157 175.510 0.015 0.000 1.625 99 N CA -0.222 52.825 53.050 -0.005 0.000 0.862 99 N CB 0.335 38.783 38.487 -0.065 0.000 1.415 99 N HN -0.115 nan 8.380 nan 0.000 0.513 100 R N 0.485 120.998 120.500 0.021 0.000 2.623 100 R HA 0.267 4.607 4.340 -0.000 0.000 0.271 100 R C 0.232 176.549 176.300 0.027 0.000 1.043 100 R CA 0.497 56.612 56.100 0.026 0.000 1.083 100 R CB 0.657 30.964 30.300 0.012 0.000 0.974 100 R HN 0.273 nan 8.270 nan 0.000 0.436 101 M N 2.120 121.749 119.600 0.048 0.000 2.705 101 M HA 0.394 4.874 4.480 -0.000 0.000 0.311 101 M C 0.007 176.330 176.300 0.039 0.000 1.214 101 M CA -0.931 54.404 55.300 0.058 0.000 0.920 101 M CB 1.561 34.218 32.600 0.095 0.000 1.687 101 M HN 0.368 nan 8.290 nan 0.000 0.481 102 I N 1.826 122.419 120.570 0.037 0.000 2.416 102 I HA -0.059 4.111 4.170 -0.000 0.000 0.288 102 I C 1.127 177.259 176.117 0.025 0.000 1.051 102 I CA -0.323 60.993 61.300 0.026 0.000 1.375 102 I CB 1.197 39.212 38.000 0.025 0.000 1.407 102 I HN 0.656 nan 8.210 nan 0.000 0.516 103 L N 7.491 128.725 121.223 0.019 0.000 2.058 103 L HA -0.327 4.013 4.340 -0.000 0.000 0.226 103 L C 2.398 179.276 176.870 0.014 0.000 1.089 103 L CA 2.718 57.567 54.840 0.016 0.000 0.799 103 L CB -0.799 41.267 42.059 0.011 0.000 0.900 103 L HN 0.781 nan 8.230 nan 0.000 0.442 104 A N -1.303 121.524 122.820 0.012 0.000 1.908 104 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 104 A C 2.002 179.591 177.584 0.008 0.000 1.181 104 A CA 1.902 53.944 52.037 0.008 0.000 0.627 104 A CB -0.841 18.163 19.000 0.007 0.000 0.818 104 A HN 0.616 nan 8.150 nan 0.000 0.445 105 D N -0.235 120.174 120.400 0.016 0.000 2.144 105 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 105 D C 1.928 178.238 176.300 0.016 0.000 0.978 105 D CA 0.709 54.721 54.000 0.019 0.000 0.833 105 D CB -0.338 40.486 40.800 0.041 0.000 0.961 105 D HN 0.412 nan 8.370 nan 0.000 0.470 106 L N 1.001 122.239 121.223 0.024 0.000 1.989 106 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 106 L C 2.366 179.239 176.870 0.006 0.000 1.071 106 L CA 1.906 56.759 54.840 0.022 0.000 0.749 106 L CB -0.222 41.854 42.059 0.029 0.000 0.890 106 L HN 0.008 nan 8.230 nan 0.000 0.431 107 E N 0.114 120.316 120.200 0.003 0.000 2.274 107 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 107 E C 1.749 178.342 176.600 -0.012 0.000 0.996 107 E CA 1.242 57.640 56.400 -0.004 0.000 0.840 107 E CB -0.281 29.417 29.700 -0.003 0.000 0.772 107 E HN 0.415 nan 8.360 nan 0.000 0.491 108 A N 1.176 123.989 122.820 -0.012 0.000 1.929 108 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 108 A C 2.488 180.053 177.584 -0.031 0.000 1.176 108 A CA 1.540 53.565 52.037 -0.020 0.000 0.628 108 A CB -0.887 18.101 19.000 -0.020 0.000 0.816 108 A HN 0.432 nan 8.150 nan 0.000 0.444 109 A N 0.109 122.910 122.820 -0.033 0.000 1.930 109 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 109 A C 2.089 179.642 177.584 -0.052 0.000 1.175 109 A CA 1.434 53.438 52.037 -0.055 0.000 0.627 109 A CB -0.584 18.376 19.000 -0.067 0.000 0.815 109 A HN 0.491 nan 8.150 nan 0.000 0.443 110 I N -0.896 119.654 120.570 -0.033 0.000 2.179 110 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 110 I C 2.692 178.788 176.117 -0.035 0.000 1.088 110 I CA 1.050 62.332 61.300 -0.029 0.000 1.357 110 I CB -0.347 37.643 38.000 -0.016 0.000 1.051 110 I HN 0.200 nan 8.210 nan 0.000 0.409 111 R N 0.598 121.080 120.500 -0.031 0.000 2.073 111 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 111 R C 2.297 178.575 176.300 -0.036 0.000 1.134 111 R CA 1.207 57.289 56.100 -0.030 0.000 0.952 111 R CB -0.982 29.302 30.300 -0.025 0.000 0.850 111 R HN 0.200 nan 8.270 nan 0.000 0.433 112 R N 0.957 121.432 120.500 -0.042 0.000 2.091 112 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 112 R C 2.049 178.316 176.300 -0.054 0.000 1.136 112 R CA 1.828 57.899 56.100 -0.047 0.000 0.959 112 R CB -0.810 29.457 30.300 -0.056 0.000 0.856 112 R HN 0.299 nan 8.270 nan 0.000 0.437 113 A N 0.137 122.920 122.820 -0.062 0.000 1.969 113 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 113 A C 1.893 179.438 177.584 -0.064 0.000 1.169 113 A CA 1.541 53.534 52.037 -0.074 0.000 0.635 113 A CB -0.349 18.602 19.000 -0.082 0.000 0.810 113 A HN 0.481 nan 8.150 nan 0.000 0.445 114 E N -0.011 120.159 120.200 -0.051 0.000 2.046 114 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 114 E C 1.918 178.494 176.600 -0.040 0.000 0.982 114 E CA 1.232 57.605 56.400 -0.044 0.000 0.800 114 E CB -0.231 29.447 29.700 -0.037 0.000 0.756 114 E HN 0.731 nan 8.360 nan 0.000 0.449 115 E N 0.557 120.735 120.200 -0.037 0.000 2.130 115 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 115 E C 1.982 178.562 176.600 -0.033 0.000 0.998 115 E CA 1.116 57.498 56.400 -0.031 0.000 0.806 115 E CB 0.005 29.688 29.700 -0.029 0.000 0.738 115 E HN 0.073 nan 8.360 nan 0.000 0.459 116 V N -0.153 119.736 119.914 -0.041 0.000 3.541 116 V HA 0.069 4.189 4.120 -0.000 0.000 0.267 116 V C 1.215 177.279 176.094 -0.050 0.000 1.213 116 V CA 0.936 63.210 62.300 -0.044 0.000 1.149 116 V CB 0.139 31.932 31.823 -0.050 0.000 0.822 116 V HN 0.535 nan 8.190 nan 0.000 0.462 117 G N 0.801 109.569 108.800 -0.053 0.000 2.171 117 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.238 117 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.238 117 G C -0.168 174.683 174.900 -0.081 0.000 1.039 117 G CA 0.059 45.126 45.100 -0.056 0.000 0.759 117 G HN 0.424 nan 8.290 nan 0.000 0.501 118 L N 0.168 121.329 121.223 -0.104 0.000 2.307 118 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 118 L C 1.237 178.009 176.870 -0.164 0.000 1.023 118 L CA -0.964 53.776 54.840 -0.167 0.000 0.810 118 L CB 1.435 43.383 42.059 -0.186 0.000 1.231 118 L HN 0.188 nan 8.230 nan 0.000 0.423 119 M N 2.122 121.594 119.600 -0.213 0.000 2.232 119 M HA 0.164 4.644 4.480 -0.000 0.000 0.321 119 M C 0.156 176.405 176.300 -0.084 0.000 1.101 119 M CA 0.262 55.511 55.300 -0.086 0.000 1.181 119 M CB 0.875 33.518 32.600 0.072 0.000 1.432 119 M HN 0.582 nan 8.290 nan 0.000 0.457 120 T N 0.849 115.449 114.554 0.077 0.000 2.824 120 T HA 0.638 4.988 4.350 -0.000 0.000 0.282 120 T C -0.621 174.254 174.700 0.293 0.000 0.993 120 T CA -0.920 61.249 62.100 0.114 0.000 0.967 120 T CB 1.423 70.317 68.868 0.043 0.000 0.960 120 T HN 0.772 nan 8.240 nan 0.000 0.441 121 M N 4.124 123.912 119.600 0.314 0.000 1.987 121 M HA 0.442 4.922 4.480 -0.000 0.000 0.298 121 M C -1.632 174.789 176.300 0.202 0.000 0.892 121 M CA -0.694 54.801 55.300 0.325 0.000 0.885 121 M CB 0.686 33.473 32.600 0.313 0.000 1.469 121 M HN 0.544 nan 8.290 nan 0.000 0.389 122 V N 3.701 123.710 119.914 0.157 0.000 2.461 122 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 122 V C 0.103 176.253 176.094 0.093 0.000 1.047 122 V CA -0.642 61.724 62.300 0.111 0.000 0.955 122 V CB 0.872 32.741 31.823 0.078 0.000 0.988 122 V HN 0.872 nan 8.190 nan 0.000 0.471 123 C N 4.458 123.808 119.300 0.082 0.000 2.466 123 C HA 0.692 5.152 4.460 -0.000 0.000 0.379 123 C C 0.813 175.811 174.990 0.014 0.000 1.251 123 C CA -0.421 58.621 59.018 0.040 0.000 2.263 123 C CB 0.505 28.251 27.740 0.010 0.000 2.511 123 C HN 1.029 nan 8.230 nan 0.000 0.573 124 S N 1.574 117.271 115.700 -0.005 0.000 2.599 124 S HA 0.456 4.926 4.470 -0.000 0.000 0.287 124 S C 0.117 174.701 174.600 -0.028 0.000 1.105 124 S CA -0.685 57.510 58.200 -0.008 0.000 0.899 124 S CB 1.318 64.521 63.200 0.005 0.000 1.100 124 S HN 0.838 nan 8.310 nan 0.000 0.482 125 N N 0.632 119.316 118.700 -0.025 0.000 2.282 125 N HA 0.068 4.808 4.740 -0.000 0.000 0.185 125 N C -0.064 175.435 175.510 -0.019 0.000 1.099 125 N CA -0.100 52.932 53.050 -0.031 0.000 0.878 125 N CB -0.278 38.189 38.487 -0.032 0.000 0.993 125 N HN 0.925 nan 8.380 nan 0.000 0.481 126 N N -1.109 117.584 118.700 -0.011 0.000 3.046 126 N HA 0.220 4.960 4.740 -0.000 0.000 0.243 126 N C -2.868 172.641 175.510 -0.002 0.000 1.452 126 N CA -1.149 51.898 53.050 -0.006 0.000 0.882 126 N CB 1.528 40.012 38.487 -0.006 0.000 1.425 126 N HN -0.419 nan 8.380 nan 0.000 0.517 127 P HA -0.191 nan 4.420 nan 0.000 0.214 127 P C 1.383 178.684 177.300 0.002 0.000 1.163 127 P CA 2.658 65.759 63.100 0.001 0.000 0.889 127 P CB -0.098 31.603 31.700 0.001 0.000 0.790 128 A N -0.729 122.092 122.820 0.001 0.000 1.883 128 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 128 A C 2.378 179.964 177.584 0.002 0.000 1.186 128 A CA 2.165 54.203 52.037 0.001 0.000 0.624 128 A CB -1.789 17.212 19.000 0.000 0.000 0.822 128 A HN 0.055 nan 8.150 nan 0.000 0.444 129 V N -0.098 119.817 119.914 0.001 0.000 2.427 129 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 129 V C 2.755 178.852 176.094 0.006 0.000 1.051 129 V CA 2.208 64.510 62.300 0.003 0.000 1.048 129 V CB -0.718 31.105 31.823 0.000 0.000 0.666 129 V HN 0.571 nan 8.190 nan 0.000 0.456 130 S N 0.312 116.015 115.700 0.006 0.000 2.382 130 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 130 S C 2.209 176.814 174.600 0.009 0.000 1.027 130 S CA 1.432 59.638 58.200 0.010 0.000 0.991 130 S CB -0.434 62.772 63.200 0.010 0.000 0.823 130 S HN 0.668 nan 8.310 nan 0.000 0.469 131 A N 1.558 124.381 122.820 0.006 0.000 1.898 131 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 131 A C 2.371 179.957 177.584 0.004 0.000 1.181 131 A CA 1.593 53.633 52.037 0.004 0.000 0.620 131 A CB -1.093 17.908 19.000 0.003 0.000 0.819 131 A HN 0.507 nan 8.150 nan 0.000 0.442 132 A N -0.546 122.277 122.820 0.004 0.000 1.902 132 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 132 A C 2.225 179.812 177.584 0.006 0.000 1.181 132 A CA 1.811 53.851 52.037 0.004 0.000 0.623 132 A CB -0.967 18.036 19.000 0.005 0.000 0.818 132 A HN 0.385 nan 8.150 nan 0.000 0.443 133 V N -0.153 119.767 119.914 0.009 0.000 2.343 133 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 133 V C 3.050 179.149 176.094 0.009 0.000 1.051 133 V CA 1.905 64.213 62.300 0.013 0.000 1.036 133 V CB -1.155 30.681 31.823 0.021 0.000 0.654 133 V HN 0.629 nan 8.190 nan 0.000 0.451 134 A N 0.041 122.865 122.820 0.006 0.000 1.908 134 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 134 A C 2.361 179.941 177.584 -0.005 0.000 1.181 134 A CA 1.970 54.007 52.037 -0.000 0.000 0.627 134 A CB -0.737 18.263 19.000 0.000 0.000 0.818 134 A HN 0.604 nan 8.150 nan 0.000 0.445 135 A N -0.620 122.198 122.820 -0.003 0.000 2.178 135 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 135 A C 1.827 179.407 177.584 -0.006 0.000 1.157 135 A CA 1.086 53.120 52.037 -0.005 0.000 0.689 135 A CB -0.487 18.511 19.000 -0.003 0.000 0.787 135 A HN 0.486 nan 8.150 nan 0.000 0.465 136 L N -1.470 119.751 121.223 -0.005 0.000 2.591 136 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 136 L C 0.683 177.546 176.870 -0.012 0.000 1.133 136 L CA 0.255 55.092 54.840 -0.006 0.000 0.880 136 L CB -0.550 41.509 42.059 0.000 0.000 1.033 136 L HN 0.508 nan 8.230 nan 0.000 0.450 137 N N 0.103 118.794 118.700 -0.016 0.000 2.727 137 N HA -0.112 4.628 4.740 -0.000 0.000 0.251 137 N C -2.475 173.014 175.510 -0.035 0.000 1.040 137 N CA 0.052 53.086 53.050 -0.027 0.000 0.712 137 N CB -0.568 37.903 38.487 -0.028 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 0.437 177.684 177.300 -0.090 0.000 1.287 138 P CA -0.513 62.570 63.100 -0.029 0.000 0.792 138 P CB 0.653 32.361 31.700 0.013 0.000 1.163 139 D N -1.264 119.062 120.400 -0.124 0.000 2.120 139 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 139 D C 0.100 176.027 176.300 -0.621 0.000 0.972 139 D CA 1.903 55.664 54.000 -0.399 0.000 0.837 139 D CB -0.080 40.474 40.800 -0.410 0.000 0.989 139 D HN 0.405 nan 8.370 nan 0.000 0.469 140 Y N -0.915 119.416 120.300 0.052 0.000 2.545 140 Y HA 0.462 5.012 4.550 -0.000 0.000 0.348 140 Y C -0.351 175.573 175.900 0.040 0.000 1.002 140 Y CA -1.145 56.981 58.100 0.044 0.000 1.039 140 Y CB 2.376 40.867 38.460 0.052 0.000 1.271 140 Y HN -0.357 nan 8.280 nan 0.000 0.467 141 V N 2.082 122.107 119.914 0.186 0.000 2.487 141 V HA 0.894 5.014 4.120 -0.000 0.000 0.298 141 V C -1.061 175.093 176.094 0.100 0.000 1.028 141 V CA -0.585 61.782 62.300 0.112 0.000 0.860 141 V CB 1.097 32.959 31.823 0.065 0.000 0.991 141 V HN 0.908 nan 8.190 nan 0.000 0.427 142 A N 6.721 129.587 122.820 0.077 0.000 2.267 142 A HA 0.727 5.047 4.320 -0.000 0.000 0.315 142 A C -0.551 177.047 177.584 0.023 0.000 1.297 142 A CA -0.507 51.559 52.037 0.048 0.000 0.865 142 A CB 1.007 20.035 19.000 0.046 0.000 1.165 142 A HN 1.093 nan 8.150 nan 0.000 0.513 143 V N 2.845 122.769 119.914 0.016 0.000 2.455 143 V HA 0.302 4.422 4.120 -0.000 0.000 0.273 143 V C 0.107 176.195 176.094 -0.009 0.000 1.045 143 V CA 0.069 62.370 62.300 0.002 0.000 0.976 143 V CB 0.231 32.057 31.823 0.005 0.000 0.993 143 V HN 0.867 nan 8.190 nan 0.000 0.475 144 E N 5.749 125.932 120.200 -0.027 0.000 2.343 144 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 144 E C -2.851 173.724 176.600 -0.042 0.000 0.908 144 E CA -1.881 54.497 56.400 -0.036 0.000 0.814 144 E CB 2.432 32.095 29.700 -0.062 0.000 1.302 144 E HN 0.452 nan 8.360 nan 0.000 0.408 145 P HA 0.034 nan 4.420 nan 0.000 0.266 145 P C -2.097 175.189 177.300 -0.023 0.000 1.215 145 P CA -0.985 62.103 63.100 -0.020 0.000 0.763 145 P CB 0.506 32.200 31.700 -0.009 0.000 0.806 146 P HA -0.188 nan 4.420 nan 0.000 0.218 146 P C 0.779 178.075 177.300 -0.007 0.000 1.148 146 P CA 1.409 64.493 63.100 -0.027 0.000 0.822 146 P CB -0.053 31.630 31.700 -0.029 0.000 0.784 147 E N -0.856 119.342 120.200 -0.004 0.000 2.409 147 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 147 E C 1.472 178.076 176.600 0.008 0.000 1.024 147 E CA 0.776 57.178 56.400 0.003 0.000 0.861 147 E CB -0.795 28.906 29.700 0.001 0.000 0.788 147 E HN 0.313 nan 8.360 nan 0.000 0.521 148 L N -0.084 121.144 121.223 0.008 0.000 2.701 148 L HA 0.157 4.497 4.340 -0.000 0.000 0.238 148 L C 1.353 178.239 176.870 0.025 0.000 1.106 148 L CA -0.254 54.594 54.840 0.014 0.000 0.898 148 L CB -0.010 42.054 42.059 0.009 0.000 1.188 148 L HN 0.083 nan 8.230 nan 0.000 0.508 149 I N 1.497 122.083 120.570 0.027 0.000 2.354 149 I HA -0.295 3.875 4.170 -0.000 0.000 0.258 149 I C 1.736 177.901 176.117 0.080 0.000 1.111 149 I CA 2.162 63.493 61.300 0.052 0.000 1.390 149 I CB -1.114 36.919 38.000 0.055 0.000 1.072 149 I HN 0.412 nan 8.210 nan 0.000 0.441 150 G N -1.218 107.622 108.800 0.067 0.000 3.873 150 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.232 150 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.232 150 G C 1.175 176.108 174.900 0.055 0.000 1.097 150 G CA 0.612 45.760 45.100 0.080 0.000 0.889 150 G HN 0.350 nan 8.290 nan 0.000 0.532 151 T N -1.785 112.792 114.554 0.039 0.000 3.025 151 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 151 T C 2.125 176.838 174.700 0.022 0.000 1.126 151 T CA 1.193 63.309 62.100 0.027 0.000 1.105 151 T CB -0.253 68.627 68.868 0.020 0.000 0.884 151 T HN 1.435 nan 8.240 nan 0.000 0.522 152 G N 1.263 110.077 108.800 0.023 0.000 2.162 152 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 152 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 152 G C 0.030 174.936 174.900 0.010 0.000 0.976 152 G CA 0.129 45.237 45.100 0.014 0.000 0.655 152 G HN 0.689 nan 8.290 nan 0.000 0.533 153 I N 1.775 122.352 120.570 0.012 0.000 2.297 153 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 153 I C -2.034 174.088 176.117 0.008 0.000 1.033 153 I CA -2.326 58.979 61.300 0.009 0.000 1.253 153 I CB 1.395 39.401 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 1.105 178.407 177.300 0.003 0.000 1.183 154 P CA -0.016 63.087 63.100 0.004 0.000 0.763 154 P CB 0.647 32.348 31.700 0.001 0.000 0.807 155 V N 1.303 121.219 119.914 0.003 0.000 2.667 155 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 155 V C 1.743 177.837 176.094 0.000 0.000 1.065 155 V CA 1.932 64.233 62.300 0.002 0.000 1.083 155 V CB -1.647 30.177 31.823 0.001 0.000 0.692 155 V HN 0.537 nan 8.190 nan 0.000 0.468 156 S N 0.387 116.087 115.700 -0.000 0.000 2.428 156 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 156 S C 1.863 176.462 174.600 -0.001 0.000 1.014 156 S CA 1.114 59.313 58.200 -0.001 0.000 0.957 156 S CB -0.369 62.829 63.200 -0.003 0.000 0.784 156 S HN 0.701 nan 8.310 nan 0.000 0.499 157 K N 1.778 122.177 120.400 -0.000 0.000 1.995 157 K HA 0.292 4.612 4.320 -0.000 0.000 0.207 157 K C 0.919 177.520 176.600 0.001 0.000 1.041 157 K CA 0.992 57.279 56.287 0.000 0.000 0.942 157 K CB -0.224 32.277 32.500 0.001 0.000 0.731 157 K HN 0.407 nan 8.250 nan 0.000 0.439 158 A N 1.387 124.207 122.820 0.001 0.000 2.305 158 A HA 0.335 4.655 4.320 -0.000 0.000 0.322 158 A C -0.634 176.950 177.584 0.001 0.000 1.187 158 A CA -0.347 51.691 52.037 0.001 0.000 0.825 158 A CB 0.383 19.384 19.000 0.002 0.000 1.164 158 A HN 0.370 nan 8.150 nan 0.000 0.498 159 K N 0.472 120.872 120.400 0.001 0.000 3.161 159 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 159 K C -2.161 174.439 176.600 0.000 0.000 1.115 159 K CA 0.733 57.020 56.287 0.000 0.000 0.789 159 K CB -1.560 30.940 32.500 -0.000 0.000 1.256 159 K HN 0.512 nan 8.250 nan 0.000 0.492 160 P HA -0.178 nan 4.420 nan 0.000 0.222 160 P C 0.676 177.976 177.300 0.001 0.000 1.147 160 P CA 1.218 64.318 63.100 0.000 0.000 0.790 160 P CB 0.190 31.890 31.700 0.000 0.000 0.780 161 E N -0.645 119.556 120.200 0.001 0.000 2.153 161 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 161 E C 1.859 178.460 176.600 0.001 0.000 0.988 161 E CA 0.880 57.281 56.400 0.001 0.000 0.811 161 E CB -1.562 28.138 29.700 0.000 0.000 0.746 161 E HN 0.075 nan 8.360 nan 0.000 0.466 162 V N 0.929 120.843 119.914 0.000 0.000 2.594 162 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 162 V C 2.021 178.116 176.094 0.002 0.000 1.069 162 V CA 1.469 63.769 62.300 0.000 0.000 1.082 162 V CB -0.440 31.383 31.823 -0.001 0.000 0.680 162 V HN 0.276 nan 8.190 nan 0.000 0.469 163 I N -0.746 119.826 120.570 0.002 0.000 2.339 163 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 163 I C 2.518 178.638 176.117 0.005 0.000 1.096 163 I CA 1.320 62.622 61.300 0.004 0.000 1.408 163 I CB -0.564 37.437 38.000 0.003 0.000 1.092 163 I HN 0.219 nan 8.210 nan 0.000 0.423 164 T N 1.082 115.638 114.554 0.003 0.000 2.708 164 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 164 T C 1.711 176.413 174.700 0.004 0.000 1.037 164 T CA 1.402 63.504 62.100 0.003 0.000 1.146 164 T CB -0.289 68.580 68.868 0.002 0.000 0.865 164 T HN 0.269 nan 8.240 nan 0.000 0.435 165 N N 0.746 119.448 118.700 0.003 0.000 2.223 165 N HA -0.059 4.681 4.740 -0.000 0.000 0.185 165 N C 1.998 177.510 175.510 0.004 0.000 1.016 165 N CA 1.160 54.212 53.050 0.003 0.000 0.863 165 N CB -0.560 37.928 38.487 0.002 0.000 0.983 165 N HN 0.367 nan 8.380 nan 0.000 0.429 166 T N 1.216 115.773 114.554 0.005 0.000 2.701 166 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 166 T C 2.252 176.958 174.700 0.009 0.000 1.040 166 T CA 0.832 62.936 62.100 0.008 0.000 1.147 166 T CB -0.336 68.538 68.868 0.010 0.000 0.865 166 T HN -0.053 nan 8.240 nan 0.000 0.426 167 V N 1.823 121.743 119.914 0.010 0.000 2.324 167 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 167 V C 2.453 178.552 176.094 0.007 0.000 1.060 167 V CA 1.811 64.117 62.300 0.010 0.000 1.042 167 V CB -0.693 31.136 31.823 0.010 0.000 0.650 167 V HN 0.564 nan 8.190 nan 0.000 0.450 168 E N -0.052 120.151 120.200 0.005 0.000 2.015 168 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 168 E C 2.314 178.916 176.600 0.003 0.000 0.991 168 E CA 1.240 57.642 56.400 0.004 0.000 0.802 168 E CB -0.259 29.443 29.700 0.003 0.000 0.759 168 E HN 0.453 nan 8.360 nan 0.000 0.447 169 L N 0.949 122.174 121.223 0.003 0.000 2.013 169 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 169 L C 2.575 179.447 176.870 0.003 0.000 1.073 169 L CA 0.955 55.797 54.840 0.003 0.000 0.753 169 L CB -0.484 41.577 42.059 0.003 0.000 0.890 169 L HN 0.075 nan 8.230 nan 0.000 0.432 170 V N -0.028 119.889 119.914 0.005 0.000 2.255 170 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 170 V C 2.530 178.625 176.094 0.001 0.000 1.051 170 V CA 2.133 64.435 62.300 0.004 0.000 1.018 170 V CB -0.593 31.236 31.823 0.010 0.000 0.641 170 V HN 0.457 nan 8.190 nan 0.000 0.445 171 K N 0.248 120.650 120.400 0.002 0.000 2.103 171 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 171 K C 2.285 178.884 176.600 -0.002 0.000 1.048 171 K CA 1.998 58.285 56.287 -0.000 0.000 0.930 171 K CB -0.167 32.334 32.500 0.001 0.000 0.716 171 K HN 0.416 nan 8.250 nan 0.000 0.444 172 K N 0.081 120.480 120.400 -0.001 0.000 2.103 172 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 172 K C 1.785 178.383 176.600 -0.003 0.000 1.052 172 K CA 1.055 57.341 56.287 -0.002 0.000 0.945 172 K CB 0.231 32.730 32.500 -0.001 0.000 0.722 172 K HN 0.012 nan 8.250 nan 0.000 0.443 173 V N 0.967 120.879 119.914 -0.003 0.000 2.346 173 V HA -0.061 4.059 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 0.968 63.265 62.300 -0.004 0.000 1.029 173 V CB -0.227 31.594 31.823 -0.003 0.000 0.663 173 V HN 0.389 nan 8.190 nan 0.000 0.454 174 N N -0.843 117.852 118.700 -0.008 0.000 2.664 174 N HA 0.237 4.977 4.740 -0.000 0.000 0.268 174 N C -2.499 173.002 175.510 -0.016 0.000 1.222 174 N CA -1.180 51.861 53.050 -0.014 0.000 0.805 174 N CB 2.036 40.513 38.487 -0.017 0.000 1.399 174 N HN -0.061 nan 8.380 nan 0.000 0.547 175 P HA -0.071 nan 4.420 nan 0.000 0.220 175 P C 0.536 177.823 177.300 -0.022 0.000 1.144 175 P CA 1.216 64.308 63.100 -0.014 0.000 0.800 175 P CB 0.504 32.197 31.700 -0.012 0.000 0.772 176 E N -1.033 119.148 120.200 -0.031 0.000 2.299 176 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 176 E C 0.309 176.865 176.600 -0.074 0.000 0.998 176 E CA 0.191 56.562 56.400 -0.048 0.000 0.851 176 E CB 0.029 29.699 29.700 -0.050 0.000 0.795 176 E HN 0.081 nan 8.360 nan 0.000 0.492 177 V N 2.976 122.853 119.914 -0.062 0.000 2.614 177 V HA 0.029 4.149 4.120 -0.000 0.000 0.291 177 V C 0.376 176.441 176.094 -0.048 0.000 1.049 177 V CA 0.036 62.290 62.300 -0.077 0.000 1.038 177 V CB 0.914 32.712 31.823 -0.042 0.000 0.980 177 V HN 0.037 nan 8.190 nan 0.000 0.481 178 K N 3.374 123.738 120.400 -0.059 0.000 2.123 178 K HA 0.637 4.957 4.320 -0.000 0.000 0.259 178 K C -0.789 175.887 176.600 0.126 0.000 0.960 178 K CA -0.625 55.692 56.287 0.049 0.000 0.872 178 K CB 2.202 34.771 32.500 0.114 0.000 1.079 178 K HN 0.391 nan 8.250 nan 0.000 0.440 179 V N 3.875 123.852 119.914 0.104 0.000 2.483 179 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 179 V C 0.078 176.218 176.094 0.077 0.000 1.035 179 V CA -0.831 61.521 62.300 0.087 0.000 0.896 179 V CB 1.333 33.185 31.823 0.048 0.000 0.986 179 V HN 0.504 nan 8.190 nan 0.000 0.447 180 L N 3.954 125.213 121.223 0.061 0.000 2.309 180 L HA 0.815 5.155 4.340 -0.000 0.000 0.261 180 L C -0.399 176.479 176.870 0.014 0.000 1.021 180 L CA -0.603 54.249 54.840 0.019 0.000 0.823 180 L CB 2.324 44.371 42.059 -0.019 0.000 1.366 180 L HN 0.856 nan 8.230 nan 0.000 0.423 181 C N -0.916 118.384 119.300 0.000 0.000 2.779 181 C HA 1.035 5.495 4.460 -0.000 0.000 0.314 181 C C 0.080 175.070 174.990 -0.000 0.000 1.231 181 C CA -0.423 58.596 59.018 0.002 0.000 1.652 181 C CB 0.976 28.718 27.740 0.002 0.000 2.198 181 C HN 0.949 nan 8.230 nan 0.000 0.483 182 G N -0.168 108.635 108.800 0.004 0.000 2.708 182 G HA2 0.977 4.937 3.960 -0.000 0.000 0.289 182 G HA3 0.977 4.937 3.960 -0.000 0.000 0.289 182 G C -0.543 174.365 174.900 0.014 0.000 1.416 182 G CA -0.123 44.985 45.100 0.013 0.000 0.829 182 G HN 2.697 nan 8.290 nan 0.000 0.480 183 A N -1.762 121.075 122.820 0.028 0.000 2.428 183 A HA 0.481 4.801 4.320 -0.000 0.000 0.683 183 A C 1.429 179.026 177.584 0.022 0.000 0.154 183 A CA 1.117 53.171 52.037 0.030 0.000 0.065 183 A CB -1.252 17.757 19.000 0.016 0.000 3.954 183 A HN 2.968 nan 8.150 nan 0.000 0.545 184 G N 0.585 109.401 108.800 0.026 0.000 2.205 184 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.261 184 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.261 184 G C 0.263 175.168 174.900 0.008 0.000 0.980 184 G CA 0.298 45.407 45.100 0.016 0.000 0.632 184 G HN 1.925 nan 8.290 nan 0.000 0.533 185 I N 2.454 123.028 120.570 0.007 0.000 2.581 185 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 185 I C 1.454 177.569 176.117 -0.004 0.000 1.129 185 I CA 1.436 62.736 61.300 -0.000 0.000 1.397 185 I CB 0.637 38.635 38.000 -0.004 0.000 1.399 185 I HN 0.444 nan 8.210 nan 0.000 0.537 186 S N 2.410 118.107 115.700 -0.006 0.000 2.648 186 S HA 0.142 4.612 4.470 -0.000 0.000 0.270 186 S C 0.662 175.259 174.600 -0.006 0.000 1.082 186 S CA -0.314 57.882 58.200 -0.008 0.000 1.116 186 S CB 0.554 63.749 63.200 -0.008 0.000 1.040 186 S HN 0.510 nan 8.310 nan 0.000 0.572 187 T N 1.625 116.176 114.554 -0.005 0.000 2.902 187 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 187 T C 1.366 176.059 174.700 -0.012 0.000 1.009 187 T CA -0.060 62.038 62.100 -0.004 0.000 1.051 187 T CB 1.455 70.322 68.868 -0.002 0.000 0.999 187 T HN 0.285 nan 8.240 nan 0.000 0.474 188 G N 0.530 109.322 108.800 -0.014 0.000 2.470 188 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 188 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 188 G C 1.188 176.073 174.900 -0.026 0.000 1.121 188 G CA 0.584 45.666 45.100 -0.030 0.000 0.766 188 G HN 0.813 nan 8.290 nan 0.000 0.553 189 E N 0.492 120.683 120.200 -0.015 0.000 2.072 189 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 189 E C 1.734 178.326 176.600 -0.013 0.000 0.985 189 E CA 1.058 57.451 56.400 -0.012 0.000 0.801 189 E CB 0.029 29.726 29.700 -0.006 0.000 0.750 189 E HN 0.303 nan 8.360 nan 0.000 0.452 190 D N 0.168 120.561 120.400 -0.012 0.000 2.117 190 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 190 D C 2.062 178.353 176.300 -0.015 0.000 0.987 190 D CA 0.923 54.916 54.000 -0.011 0.000 0.829 190 D CB -0.163 40.632 40.800 -0.009 0.000 0.961 190 D HN 0.137 nan 8.370 nan 0.000 0.460 191 V N 1.178 121.079 119.914 -0.022 0.000 2.407 191 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 191 V C 2.478 178.556 176.094 -0.028 0.000 1.055 191 V CA 1.439 63.722 62.300 -0.029 0.000 1.049 191 V CB -0.415 31.383 31.823 -0.042 0.000 0.662 191 V HN 0.171 nan 8.190 nan 0.000 0.455 192 K N 0.257 120.642 120.400 -0.026 0.000 2.025 192 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 192 K C 2.256 178.847 176.600 -0.015 0.000 1.049 192 K CA 1.448 57.722 56.287 -0.022 0.000 0.933 192 K CB -0.084 32.403 32.500 -0.021 0.000 0.714 192 K HN 0.392 nan 8.250 nan 0.000 0.438 193 K N 0.295 120.687 120.400 -0.012 0.000 2.002 193 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 193 K C 2.250 178.846 176.600 -0.008 0.000 1.048 193 K CA 1.308 57.590 56.287 -0.008 0.000 0.930 193 K CB -0.291 32.205 32.500 -0.006 0.000 0.714 193 K HN 0.202 nan 8.250 nan 0.000 0.438 194 A N 1.810 124.625 122.820 -0.009 0.000 1.884 194 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 194 A C 2.179 179.758 177.584 -0.007 0.000 1.197 194 A CA 1.856 53.889 52.037 -0.008 0.000 0.637 194 A CB -0.884 18.109 19.000 -0.012 0.000 0.827 194 A HN 0.249 nan 8.150 nan 0.000 0.450 195 I N -0.662 119.901 120.570 -0.010 0.000 2.315 195 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 195 I C 2.471 178.585 176.117 -0.005 0.000 1.117 195 I CA 1.579 62.874 61.300 -0.008 0.000 1.404 195 I CB -0.552 37.440 38.000 -0.014 0.000 1.071 195 I HN 0.451 nan 8.210 nan 0.000 0.419 196 E N 0.995 121.191 120.200 -0.006 0.000 2.110 196 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 196 E C 2.067 178.666 176.600 -0.001 0.000 0.988 196 E CA 1.095 57.493 56.400 -0.004 0.000 0.804 196 E CB -0.180 29.517 29.700 -0.005 0.000 0.745 196 E HN 0.494 nan 8.360 nan 0.000 0.458 197 L N -0.209 121.013 121.223 -0.001 0.000 2.633 197 L HA 0.005 4.345 4.340 -0.000 0.000 0.235 197 L C 1.424 178.295 176.870 0.003 0.000 1.163 197 L CA 0.605 55.445 54.840 0.001 0.000 0.859 197 L CB -0.245 41.814 42.059 0.000 0.000 0.973 197 L HN 0.376 nan 8.230 nan 0.000 0.451 198 G N -1.210 107.593 108.800 0.004 0.000 2.184 198 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 198 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 198 G C 0.358 175.265 174.900 0.012 0.000 0.995 198 G CA 0.031 45.136 45.100 0.007 0.000 0.651 198 G HN 0.236 nan 8.290 nan 0.000 0.511 199 T N -0.061 114.499 114.554 0.010 0.000 2.828 199 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 199 T C 1.291 176.000 174.700 0.016 0.000 1.019 199 T CA 0.502 62.610 62.100 0.014 0.000 1.031 199 T CB 2.070 70.942 68.868 0.006 0.000 1.001 199 T HN 0.281 nan 8.240 nan 0.000 0.531 200 V N 0.829 120.759 119.914 0.026 0.000 3.578 200 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 200 V C 0.884 176.975 176.094 -0.006 0.000 1.376 200 V CA 0.996 63.313 62.300 0.029 0.000 1.083 200 V CB -0.185 31.687 31.823 0.082 0.000 0.911 200 V HN 1.144 nan 8.190 nan 0.000 0.433 201 G N -0.810 107.976 108.800 -0.024 0.000 2.345 201 G HA2 0.387 4.347 3.960 -0.000 0.000 0.285 201 G HA3 0.387 4.347 3.960 -0.000 0.000 0.285 201 G C -1.893 172.973 174.900 -0.056 0.000 1.297 201 G CA -0.038 45.028 45.100 -0.057 0.000 0.875 201 G HN -0.056 nan 8.290 nan 0.000 0.506 202 V N -0.070 119.799 119.914 -0.075 0.000 3.007 202 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 202 V C -1.152 174.901 176.094 -0.069 0.000 1.120 202 V CA -0.744 61.522 62.300 -0.056 0.000 0.980 202 V CB 1.952 33.751 31.823 -0.040 0.000 1.033 202 V HN 1.036 nan 8.190 nan 0.000 0.429 203 L N 5.936 127.136 121.223 -0.039 0.000 2.325 203 L HA 0.880 5.220 4.340 -0.000 0.000 0.281 203 L C -0.931 175.948 176.870 0.015 0.000 1.004 203 L CA -0.026 54.800 54.840 -0.024 0.000 0.823 203 L CB 1.100 43.160 42.059 0.001 0.000 1.236 203 L HN 0.629 nan 8.230 nan 0.000 0.415 204 L N 3.636 124.872 121.223 0.022 0.000 2.397 204 L HA 1.117 5.457 4.340 -0.000 0.000 0.251 204 L C -0.255 176.654 176.870 0.065 0.000 1.064 204 L CA 0.177 55.042 54.840 0.042 0.000 0.859 204 L CB 1.158 43.226 42.059 0.015 0.000 1.468 204 L HN 0.481 nan 8.230 nan 0.000 0.411 205 A N -0.118 122.739 122.820 0.061 0.000 1.730 205 A HA 0.310 4.630 4.320 -0.000 0.000 0.160 205 A C 1.594 179.125 177.584 -0.088 0.000 1.746 205 A CA 0.761 52.834 52.037 0.060 0.000 1.283 205 A CB -0.902 18.211 19.000 0.188 0.000 0.995 205 A HN 1.049 nan 8.150 nan 0.000 0.764 206 S N 0.736 116.367 115.700 -0.114 0.000 2.402 206 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 206 S C 1.988 176.481 174.600 -0.178 0.000 1.030 206 S CA 1.875 59.918 58.200 -0.263 0.000 1.003 206 S CB -1.308 61.825 63.200 -0.112 0.000 0.813 206 S HN 1.279 nan 8.310 nan 0.000 0.477 207 G N 1.077 109.824 108.800 -0.088 0.000 2.469 207 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 207 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 207 G C 1.352 176.205 174.900 -0.078 0.000 1.136 207 G CA 1.314 46.376 45.100 -0.063 0.000 0.759 207 G HN 0.536 nan 8.290 nan 0.000 0.562 208 V N -0.690 119.166 119.914 -0.097 0.000 2.521 208 V HA -0.008 4.112 4.120 -0.000 0.000 0.239 208 V C 2.860 178.846 176.094 -0.180 0.000 1.053 208 V CA 1.754 63.993 62.300 -0.101 0.000 1.073 208 V CB -0.493 31.292 31.823 -0.063 0.000 0.746 208 V HN 0.331 nan 8.190 nan 0.000 0.476 209 T N 0.074 114.466 114.554 -0.270 0.000 2.737 209 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 209 T C 1.634 176.112 174.700 -0.371 0.000 1.040 209 T CA 1.495 63.348 62.100 -0.410 0.000 1.142 209 T CB -0.146 68.312 68.868 -0.683 0.000 0.861 209 T HN 0.347 nan 8.240 nan 0.000 0.456 210 K N 0.394 120.606 120.400 -0.315 0.000 2.358 210 K HA 0.371 4.691 4.320 -0.000 0.000 0.197 210 K C 0.642 177.166 176.600 -0.126 0.000 1.025 210 K CA -0.106 56.055 56.287 -0.210 0.000 1.104 210 K CB 0.487 32.877 32.500 -0.184 0.000 0.855 210 K HN 0.252 nan 8.250 nan 0.000 0.531 211 A N 2.074 124.823 122.820 -0.119 0.000 2.488 211 A HA 0.040 4.360 4.320 -0.000 0.000 0.249 211 A C 1.031 178.576 177.584 -0.065 0.000 1.083 211 A CA 0.033 52.025 52.037 -0.075 0.000 0.768 211 A CB 0.315 19.278 19.000 -0.061 0.000 1.017 211 A HN 0.151 nan 8.150 nan 0.000 0.496 212 K N 0.611 120.984 120.400 -0.046 0.000 2.103 212 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 212 K C -0.056 176.522 176.600 -0.037 0.000 1.048 212 K CA 1.798 58.062 56.287 -0.038 0.000 0.930 212 K CB 0.087 32.571 32.500 -0.028 0.000 0.716 212 K HN 0.796 nan 8.250 nan 0.000 0.444 213 D N -0.664 119.717 120.400 -0.032 0.000 2.404 213 D HA 0.167 4.807 4.640 -0.000 0.000 0.267 213 D C -2.222 174.066 176.300 -0.020 0.000 1.194 213 D CA -2.504 51.481 54.000 -0.025 0.000 0.910 213 D CB 1.407 42.196 40.800 -0.019 0.000 1.090 213 D HN -0.236 nan 8.370 nan 0.000 0.511 214 P HA -0.202 nan 4.420 nan 0.000 0.216 214 P C 1.185 178.494 177.300 0.015 0.000 1.157 214 P CA 1.068 64.150 63.100 -0.030 0.000 0.880 214 P CB 0.376 32.040 31.700 -0.060 0.000 0.791 215 E N -0.048 120.167 120.200 0.026 0.000 2.038 215 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 215 E C 2.114 178.779 176.600 0.109 0.000 1.000 215 E CA 1.417 57.858 56.400 0.068 0.000 0.803 215 E CB -0.273 29.451 29.700 0.040 0.000 0.750 215 E HN 0.087 nan 8.360 nan 0.000 0.448 216 K N 0.109 120.547 120.400 0.064 0.000 2.063 216 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 216 K C 2.018 178.694 176.600 0.126 0.000 1.048 216 K CA 1.362 57.700 56.287 0.086 0.000 0.928 216 K CB -0.218 32.298 32.500 0.026 0.000 0.713 216 K HN 0.154 nan 8.250 nan 0.000 0.442 217 A N 1.249 124.112 122.820 0.071 0.000 1.902 217 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 217 A C 2.093 179.718 177.584 0.068 0.000 1.181 217 A CA 1.554 53.621 52.037 0.051 0.000 0.623 217 A CB -0.524 18.480 19.000 0.007 0.000 0.818 217 A HN 0.374 nan 8.150 nan 0.000 0.443 218 I N -1.951 118.671 120.570 0.087 0.000 2.252 218 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 218 I C 2.516 178.694 176.117 0.102 0.000 1.102 218 I CA 1.108 62.457 61.300 0.082 0.000 1.385 218 I CB -0.332 37.727 38.000 0.098 0.000 1.064 218 I HN 0.679 nan 8.210 nan 0.000 0.414 219 W N 2.565 123.866 121.300 0.000 0.000 2.358 219 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 219 W C 1.976 178.494 176.519 -0.002 0.000 1.208 219 W CA 1.766 59.112 57.345 0.001 0.000 1.274 219 W CB -0.237 29.222 29.460 -0.002 0.000 1.138 219 W HN 0.240 nan 8.180 nan 0.000 0.515 220 D N 0.725 121.229 120.400 0.173 0.000 2.104 220 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 220 D C 2.314 178.599 176.300 -0.025 0.000 0.994 220 D CA 1.828 55.877 54.000 0.080 0.000 0.830 220 D CB -0.902 39.950 40.800 0.085 0.000 0.959 220 D HN 0.240 nan 8.370 nan 0.000 0.452 221 L N 0.473 121.679 121.223 -0.028 0.000 2.012 221 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 221 L C 2.568 179.371 176.870 -0.111 0.000 1.073 221 L CA 0.752 55.559 54.840 -0.054 0.000 0.748 221 L CB -0.435 41.602 42.059 -0.037 0.000 0.891 221 L HN -0.048 nan 8.230 nan 0.000 0.431 222 V N -0.381 119.425 119.914 -0.181 0.000 2.626 222 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 222 V C 2.623 178.523 176.094 -0.324 0.000 1.067 222 V CA 1.694 63.831 62.300 -0.270 0.000 1.081 222 V CB -0.552 31.034 31.823 -0.394 0.000 0.686 222 V HN 0.642 nan 8.190 nan 0.000 0.468 223 S N 1.232 116.726 115.700 -0.345 0.000 2.469 223 S HA -0.067 4.403 4.470 -0.000 0.000 0.238 223 S C 1.764 176.283 174.600 -0.135 0.000 0.998 223 S CA 1.166 59.214 58.200 -0.254 0.000 0.957 223 S CB -0.517 62.599 63.200 -0.139 0.000 0.764 223 S HN 0.572 nan 8.310 nan 0.000 0.514 224 G N 0.544 109.276 108.800 -0.114 0.000 3.262 224 G HA2 0.470 4.430 3.960 -0.000 0.000 0.228 224 G HA3 0.470 4.430 3.960 -0.000 0.000 0.228 224 G C 0.237 175.094 174.900 -0.073 0.000 1.197 224 G CA -0.216 44.841 45.100 -0.072 0.000 0.819 224 G HN 0.533 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