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_G 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 0.040 0.000 1.274 2 A CA 0.000 52.046 52.037 0.014 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 K N -0.228 120.218 120.400 0.076 0.000 2.536 3 K HA 0.689 5.009 4.320 0.000 0.000 0.269 3 K C -1.421 175.283 176.600 0.173 0.000 0.965 3 K CA -0.647 55.724 56.287 0.140 0.000 0.860 3 K CB 2.283 34.829 32.500 0.076 0.000 1.423 3 K HN 0.568 nan 8.250 nan 0.000 0.438 4 L N 1.311 122.691 121.223 0.262 0.000 2.375 4 L HA 0.426 4.766 4.340 0.000 0.000 0.268 4 L C 0.227 177.158 176.870 0.101 0.000 1.058 4 L CA -0.788 54.137 54.840 0.142 0.000 0.803 4 L CB 0.918 43.017 42.059 0.066 0.000 1.212 4 L HN 0.454 nan 8.230 nan 0.000 0.451 5 K N 1.738 122.167 120.400 0.048 0.000 2.382 5 K HA -0.038 4.282 4.320 0.000 0.000 0.286 5 K C 0.862 177.481 176.600 0.032 0.000 1.062 5 K CA -0.227 56.086 56.287 0.044 0.000 1.000 5 K CB 0.535 33.060 32.500 0.041 0.000 0.954 5 K HN 0.505 nan 8.250 nan 0.000 0.470 6 E N 2.470 122.701 120.200 0.051 0.000 2.435 6 E HA -0.223 4.127 4.350 0.000 0.000 0.242 6 E C -1.495 175.113 176.600 0.014 0.000 1.125 6 E CA 1.485 57.914 56.400 0.048 0.000 1.067 6 E CB -1.314 28.413 29.700 0.045 0.000 0.903 6 E HN 0.608 nan 8.360 nan 0.000 0.466 7 P HA 0.126 nan 4.420 nan 0.000 0.274 7 P C -0.370 176.898 177.300 -0.054 0.000 1.291 7 P CA 0.494 63.579 63.100 -0.025 0.000 0.815 7 P CB 0.086 31.772 31.700 -0.023 0.000 0.897 8 I N 4.564 125.083 120.570 -0.083 0.000 2.530 8 I HA 0.421 4.591 4.170 0.000 0.000 0.297 8 I C 0.040 176.075 176.117 -0.137 0.000 1.011 8 I CA -0.750 60.466 61.300 -0.140 0.000 1.107 8 I CB 1.985 39.843 38.000 -0.236 0.000 1.285 8 I HN 0.032 nan 8.210 nan 0.000 0.436 9 I N 5.189 125.674 120.570 -0.141 0.000 2.466 9 I HA 0.414 4.584 4.170 0.000 0.000 0.279 9 I C -0.019 176.007 176.117 -0.151 0.000 1.033 9 I CA -0.417 60.813 61.300 -0.116 0.000 1.123 9 I CB 1.364 39.317 38.000 -0.079 0.000 1.237 9 I HN 0.574 nan 8.210 nan 0.000 0.460 10 A N 8.103 130.820 122.820 -0.172 0.000 2.258 10 A HA 0.743 5.063 4.320 0.000 0.000 0.316 10 A C -0.236 177.286 177.584 -0.103 0.000 1.279 10 A CA -0.437 51.471 52.037 -0.216 0.000 0.876 10 A CB 0.454 19.262 19.000 -0.322 0.000 1.170 10 A HN 0.631 nan 8.150 nan 0.000 0.520 11 I N 2.946 123.485 120.570 -0.052 0.000 2.304 11 I HA 0.136 4.306 4.170 0.000 0.000 0.291 11 I C 0.087 176.275 176.117 0.117 0.000 1.018 11 I CA -0.527 60.819 61.300 0.077 0.000 1.260 11 I CB 1.115 39.237 38.000 0.203 0.000 1.390 11 I HN 0.635 nan 8.210 nan 0.000 0.475 12 N N 6.436 125.219 118.700 0.138 0.000 2.437 12 N HA 0.154 4.894 4.740 0.000 0.000 0.243 12 N C 0.421 176.135 175.510 0.339 0.000 1.041 12 N CA -0.192 52.945 53.050 0.145 0.000 0.940 12 N CB 0.450 38.987 38.487 0.082 0.000 1.133 12 N HN 0.293 nan 8.380 nan 0.000 0.506 13 F N 3.288 123.268 119.950 0.051 0.000 2.451 13 F HA -0.000 4.527 4.527 0.000 0.000 0.299 13 F C 1.657 177.571 175.800 0.189 0.000 1.101 13 F CA 0.247 58.309 58.000 0.103 0.000 1.436 13 F CB -0.546 38.496 39.000 0.069 0.000 1.074 13 F HN 0.514 nan 8.300 nan 0.000 0.553 14 K N -0.843 119.720 120.400 0.271 0.000 1.699 14 K HA -0.360 3.960 4.320 0.000 0.000 0.127 14 K C 0.992 177.618 176.600 0.043 0.000 1.157 14 K CA 1.912 58.246 56.287 0.079 0.000 0.341 14 K CB -1.629 30.887 32.500 0.027 0.000 0.645 14 K HN 0.156 nan 8.250 nan 0.000 0.848 15 T N 0.117 114.609 114.554 -0.103 0.000 3.399 15 T HA 0.296 4.646 4.350 0.000 0.000 0.305 15 T C -1.167 173.472 174.700 -0.101 0.000 0.983 15 T CA -0.239 61.810 62.100 -0.085 0.000 0.967 15 T CB -0.025 68.768 68.868 -0.125 0.000 1.186 15 T HN 0.263 nan 8.240 nan 0.000 0.504 16 Y N 0.780 121.085 120.300 0.009 0.000 2.511 16 Y HA 0.173 4.723 4.550 0.000 0.000 0.332 16 Y C 1.509 177.397 175.900 -0.019 0.000 1.177 16 Y CA -0.562 57.530 58.100 -0.013 0.000 1.422 16 Y CB 0.341 38.780 38.460 -0.035 0.000 1.271 16 Y HN 0.120 nan 8.280 nan 0.000 0.550 17 I N 2.009 122.658 120.570 0.132 0.000 2.454 17 I HA -0.229 3.941 4.170 0.000 0.000 0.254 17 I C 1.553 177.698 176.117 0.047 0.000 1.156 17 I CA 1.519 62.860 61.300 0.068 0.000 1.433 17 I CB -0.212 37.815 38.000 0.046 0.000 1.082 17 I HN 0.679 nan 8.210 nan 0.000 0.432 18 E N 0.501 120.728 120.200 0.046 0.000 2.347 18 E HA 0.095 4.445 4.350 0.000 0.000 0.196 18 E C 1.191 177.735 176.600 -0.094 0.000 1.008 18 E CA 0.918 57.298 56.400 -0.033 0.000 0.852 18 E CB -0.163 29.491 29.700 -0.077 0.000 0.783 18 E HN 0.496 nan 8.360 nan 0.000 0.505 19 A N 0.593 123.377 122.820 -0.059 0.000 2.855 19 A HA 0.319 4.639 4.320 0.000 0.000 0.301 19 A C -0.178 177.435 177.584 0.049 0.000 1.076 19 A CA -0.428 51.513 52.037 -0.162 0.000 1.004 19 A CB 0.196 19.005 19.000 -0.318 0.000 1.152 19 A HN -0.018 nan 8.150 nan 0.000 0.531 20 T N -0.470 114.113 114.554 0.049 0.000 2.885 20 T HA 0.596 4.946 4.350 0.000 0.000 0.285 20 T C 1.233 175.973 174.700 0.066 0.000 1.019 20 T CA 0.401 62.547 62.100 0.077 0.000 1.010 20 T CB 1.599 70.500 68.868 0.055 0.000 1.022 20 T HN 1.343 nan 8.240 nan 0.000 0.466 21 G N 2.802 111.648 108.800 0.076 0.000 2.698 21 G HA2 -0.389 3.571 3.960 0.000 0.000 0.346 21 G HA3 -0.389 3.571 3.960 0.000 0.000 0.346 21 G C 1.163 176.099 174.900 0.060 0.000 1.287 21 G CA 1.220 46.357 45.100 0.062 0.000 0.990 21 G HN 0.749 nan 8.290 nan 0.000 0.545 22 K N 0.311 120.736 120.400 0.041 0.000 2.103 22 K HA -0.097 4.223 4.320 0.000 0.000 0.207 22 K C 2.816 179.432 176.600 0.027 0.000 1.048 22 K CA 1.640 57.947 56.287 0.034 0.000 0.930 22 K CB -0.186 32.328 32.500 0.023 0.000 0.716 22 K HN 0.443 nan 8.250 nan 0.000 0.444 23 R N 0.160 120.669 120.500 0.014 0.000 2.148 23 R HA -0.029 4.311 4.340 0.000 0.000 0.223 23 R C 2.319 178.599 176.300 -0.033 0.000 1.088 23 R CA 0.923 57.014 56.100 -0.014 0.000 0.985 23 R CB -0.198 30.087 30.300 -0.025 0.000 0.880 23 R HN 0.171 nan 8.270 nan 0.000 0.451 24 A N 1.316 124.146 122.820 0.017 0.000 1.898 24 A HA -0.128 4.192 4.320 0.000 0.000 0.216 24 A C 2.044 179.728 177.584 0.167 0.000 1.181 24 A CA 0.848 52.931 52.037 0.076 0.000 0.620 24 A CB -0.363 18.783 19.000 0.243 0.000 0.819 24 A HN 0.214 nan 8.150 nan 0.000 0.442 25 L N 0.426 121.722 121.223 0.123 0.000 2.083 25 L HA -0.160 4.180 4.340 0.000 0.000 0.209 25 L C 2.096 179.018 176.870 0.086 0.000 1.083 25 L CA 2.321 57.229 54.840 0.113 0.000 0.752 25 L CB -0.757 41.347 42.059 0.075 0.000 0.899 25 L HN 0.536 nan 8.230 nan 0.000 0.433 26 E N -0.336 119.889 120.200 0.043 0.000 2.058 26 E HA -0.250 4.100 4.350 0.000 0.000 0.194 26 E C 2.249 178.860 176.600 0.018 0.000 0.997 26 E CA 1.872 58.283 56.400 0.019 0.000 0.801 26 E CB -0.281 29.414 29.700 -0.009 0.000 0.746 26 E HN 0.572 nan 8.360 nan 0.000 0.450 27 I N 1.062 121.618 120.570 -0.023 0.000 2.315 27 I HA -0.235 3.935 4.170 0.000 0.000 0.248 27 I C 2.546 178.739 176.117 0.126 0.000 1.117 27 I CA 0.794 62.070 61.300 -0.041 0.000 1.404 27 I CB -0.307 37.498 38.000 -0.325 0.000 1.071 27 I HN 0.079 nan 8.210 nan 0.000 0.419 28 A N 0.857 123.824 122.820 0.245 0.000 1.933 28 A HA -0.210 4.110 4.320 0.000 0.000 0.218 28 A C 2.323 179.996 177.584 0.149 0.000 1.175 28 A CA 1.569 53.763 52.037 0.262 0.000 0.628 28 A CB -0.388 18.755 19.000 0.238 0.000 0.814 28 A HN 0.311 nan 8.150 nan 0.000 0.444 29 K N -0.438 120.029 120.400 0.113 0.000 2.097 29 K HA 0.020 4.340 4.320 0.000 0.000 0.205 29 K C 2.295 178.948 176.600 0.088 0.000 1.050 29 K CA 0.908 57.248 56.287 0.088 0.000 0.938 29 K CB -0.262 32.277 32.500 0.065 0.000 0.718 29 K HN 0.440 nan 8.250 nan 0.000 0.442 30 A N 1.541 124.409 122.820 0.080 0.000 1.902 30 A HA -0.132 4.188 4.320 0.000 0.000 0.217 30 A C 2.364 180.016 177.584 0.113 0.000 1.181 30 A CA 1.878 53.962 52.037 0.078 0.000 0.623 30 A CB -0.692 18.339 19.000 0.052 0.000 0.818 30 A HN 0.326 nan 8.150 nan 0.000 0.443 31 A N -0.349 122.545 122.820 0.123 0.000 1.902 31 A HA -0.201 4.119 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 1.839 53.957 52.037 0.135 0.000 0.623 31 A CB -0.576 18.506 19.000 0.137 0.000 0.818 31 A HN 0.684 nan 8.150 nan 0.000 0.443 32 E N -0.122 120.169 120.200 0.151 0.000 2.110 32 E HA -0.241 4.109 4.350 0.000 0.000 0.193 32 E C 2.056 178.779 176.600 0.204 0.000 0.988 32 E CA 1.451 57.966 56.400 0.192 0.000 0.804 32 E CB -0.140 29.648 29.700 0.147 0.000 0.745 32 E HN 0.634 nan 8.360 nan 0.000 0.458 33 K N 0.270 120.759 120.400 0.149 0.000 2.002 33 K HA -0.135 4.185 4.320 0.000 0.000 0.209 33 K C 2.077 178.777 176.600 0.166 0.000 1.048 33 K CA 1.590 57.952 56.287 0.125 0.000 0.930 33 K CB -0.065 32.490 32.500 0.093 0.000 0.714 33 K HN 0.047 nan 8.250 nan 0.000 0.438 34 V N 1.072 121.119 119.914 0.222 0.000 2.469 34 V HA -0.251 3.869 4.120 0.000 0.000 0.251 34 V C 2.139 178.359 176.094 0.209 0.000 1.064 34 V CA 1.865 64.352 62.300 0.311 0.000 1.066 34 V CB -0.749 31.254 31.823 0.300 0.000 0.667 34 V HN 0.415 nan 8.190 nan 0.000 0.461 35 Y N 1.356 121.707 120.300 0.084 0.000 2.184 35 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 35 Y C 2.434 178.366 175.900 0.054 0.000 1.129 35 Y CA 1.602 59.727 58.100 0.043 0.000 1.144 35 Y CB -0.349 38.129 38.460 0.029 0.000 0.995 35 Y HN 0.131 nan 8.280 nan 0.000 0.513 36 K N 0.292 120.537 120.400 -0.258 0.000 2.103 36 K HA -0.192 4.128 4.320 0.000 0.000 0.207 36 K C 1.130 177.614 176.600 -0.194 0.000 1.048 36 K CA 1.793 57.890 56.287 -0.317 0.000 0.930 36 K CB -0.228 32.225 32.500 -0.078 0.000 0.716 36 K HN 0.655 nan 8.250 nan 0.000 0.444 37 E N -0.544 119.637 120.200 -0.032 0.000 2.423 37 E HA 0.100 4.450 4.350 0.000 0.000 0.198 37 E C 0.281 176.946 176.600 0.109 0.000 1.038 37 E CA 0.069 56.510 56.400 0.068 0.000 1.011 37 E CB 0.921 30.716 29.700 0.159 0.000 1.118 37 E HN -0.072 nan 8.360 nan 0.000 0.451 38 T N -1.243 113.286 114.554 -0.041 0.000 3.367 38 T HA 0.234 4.584 4.350 0.000 0.000 0.273 38 T C 1.200 175.840 174.700 -0.099 0.000 0.879 38 T CA 0.287 62.338 62.100 -0.081 0.000 0.952 38 T CB 0.772 69.538 68.868 -0.170 0.000 1.236 38 T HN 0.388 nan 8.240 nan 0.000 0.532 39 G N 1.497 110.201 108.800 -0.160 0.000 2.225 39 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 39 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 39 G C 0.218 175.205 174.900 0.146 0.000 0.988 39 G CA 0.202 45.260 45.100 -0.069 0.000 0.625 39 G HN 0.633 nan 8.290 nan 0.000 0.527 40 V N 2.446 122.423 119.914 0.105 0.000 2.572 40 V HA 0.378 4.498 4.120 0.000 0.000 0.291 40 V C 1.258 177.451 176.094 0.164 0.000 1.039 40 V CA 0.596 62.948 62.300 0.087 0.000 1.055 40 V CB 1.223 33.031 31.823 -0.024 0.000 0.969 40 V HN 0.346 nan 8.190 nan 0.000 0.482 41 T N 7.146 121.729 114.554 0.048 0.000 2.829 41 T HA 0.215 4.565 4.350 0.000 0.000 0.293 41 T C -0.036 174.605 174.700 -0.098 0.000 0.970 41 T CA 0.286 62.345 62.100 -0.068 0.000 1.168 41 T CB -0.239 68.570 68.868 -0.097 0.000 0.911 41 T HN 0.319 nan 8.240 nan 0.000 0.535 42 I N 4.821 125.303 120.570 -0.148 0.000 2.448 42 I HA 0.284 4.454 4.170 0.000 0.000 0.281 42 I C 0.027 176.041 176.117 -0.171 0.000 1.027 42 I CA -0.732 60.501 61.300 -0.112 0.000 1.111 42 I CB 1.105 39.095 38.000 -0.016 0.000 1.236 42 I HN 0.314 nan 8.210 nan 0.000 0.452 43 V N 6.910 126.688 119.914 -0.226 0.000 2.567 43 V HA 0.445 4.565 4.120 0.000 0.000 0.289 43 V C 0.232 176.184 176.094 -0.237 0.000 1.049 43 V CA -0.561 61.555 62.300 -0.306 0.000 0.969 43 V CB 2.555 34.016 31.823 -0.604 0.000 0.995 43 V HN 0.424 nan 8.190 nan 0.000 0.471 44 V N 3.495 123.277 119.914 -0.219 0.000 2.540 44 V HA 0.753 4.873 4.120 0.000 0.000 0.302 44 V C 0.097 175.975 176.094 -0.361 0.000 1.035 44 V CA -0.436 61.686 62.300 -0.296 0.000 0.873 44 V CB 1.916 33.573 31.823 -0.276 0.000 0.992 44 V HN 0.974 nan 8.190 nan 0.000 0.428 45 A N 7.549 130.081 122.820 -0.479 0.000 2.536 45 A HA 0.827 5.147 4.320 0.000 0.000 0.329 45 A C -2.825 174.483 177.584 -0.461 0.000 1.321 45 A CA -1.540 50.319 52.037 -0.298 0.000 0.804 45 A CB 0.585 19.524 19.000 -0.102 0.000 1.126 45 A HN 0.587 nan 8.150 nan 0.000 0.480 46 P HA 0.264 nan 4.420 nan 0.000 0.276 46 P C -0.397 176.880 177.300 -0.038 0.000 1.252 46 P CA -0.443 62.489 63.100 -0.280 0.000 0.802 46 P CB 0.502 32.084 31.700 -0.195 0.000 1.035 47 Q N 0.459 120.300 119.800 0.068 0.000 2.361 47 Q HA 0.012 4.352 4.340 0.000 0.000 0.276 47 Q C 1.041 177.060 176.000 0.031 0.000 1.022 47 Q CA -0.340 55.496 55.803 0.054 0.000 0.898 47 Q CB 0.194 28.976 28.738 0.073 0.000 1.246 47 Q HN 0.325 nan 8.270 nan 0.000 0.410 48 L N 3.803 125.041 121.223 0.025 0.000 2.051 48 L HA -0.212 4.128 4.340 0.000 0.000 0.214 48 L C 1.893 178.776 176.870 0.022 0.000 1.076 48 L CA 1.699 56.551 54.840 0.021 0.000 0.758 48 L CB -0.541 41.535 42.059 0.028 0.000 0.890 48 L HN 0.672 nan 8.230 nan 0.000 0.433 49 V N -0.709 119.221 119.914 0.027 0.000 3.026 49 V HA -0.203 3.917 4.120 0.000 0.000 0.265 49 V C 1.210 177.323 176.094 0.032 0.000 1.121 49 V CA 2.043 64.359 62.300 0.027 0.000 1.142 49 V CB -0.606 31.233 31.823 0.027 0.000 0.730 49 V HN 0.572 nan 8.190 nan 0.000 0.503 50 D N -1.555 118.867 120.400 0.038 0.000 2.474 50 D HA 0.110 4.750 4.640 0.000 0.000 0.213 50 D C 1.694 178.013 176.300 0.031 0.000 1.120 50 D CA 0.025 54.053 54.000 0.046 0.000 0.836 50 D CB 0.562 41.409 40.800 0.078 0.000 1.019 50 D HN 0.418 nan 8.370 nan 0.000 0.507 51 L N 1.133 122.364 121.223 0.014 0.000 2.013 51 L HA -0.208 4.132 4.340 0.000 0.000 0.212 51 L C 2.562 179.432 176.870 0.001 0.000 1.073 51 L CA 1.611 56.448 54.840 -0.004 0.000 0.753 51 L CB 0.058 42.110 42.059 -0.012 0.000 0.890 51 L HN -0.085 nan 8.230 nan 0.000 0.432 52 R N -0.263 120.241 120.500 0.006 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 0.014 0.000 1.137 52 R CA 2.311 58.415 56.100 0.007 0.000 0.943 52 R CB -0.480 29.825 30.300 0.008 0.000 0.846 52 R HN 0.485 nan 8.270 nan 0.000 0.431 53 M N 0.400 120.012 119.600 0.021 0.000 2.106 53 M HA -0.212 4.268 4.480 0.000 0.000 0.259 53 M C 1.923 178.243 176.300 0.033 0.000 1.068 53 M CA 1.871 57.188 55.300 0.028 0.000 1.100 53 M CB -0.176 32.444 32.600 0.035 0.000 1.351 53 M HN 0.305 nan 8.290 nan 0.000 0.404 54 I N 0.558 121.149 120.570 0.034 0.000 2.252 54 I HA -0.211 3.959 4.170 0.000 0.000 0.245 54 I C 2.699 178.830 176.117 0.023 0.000 1.102 54 I CA 1.178 62.501 61.300 0.038 0.000 1.385 54 I CB -0.647 37.372 38.000 0.032 0.000 1.064 54 I HN 0.437 nan 8.210 nan 0.000 0.414 55 A N 0.356 123.183 122.820 0.010 0.000 2.019 55 A HA -0.194 4.126 4.320 0.000 0.000 0.219 55 A C 2.071 179.663 177.584 0.014 0.000 1.164 55 A CA 1.456 53.497 52.037 0.007 0.000 0.644 55 A CB -0.495 18.504 19.000 -0.002 0.000 0.805 55 A HN 0.477 nan 8.150 nan 0.000 0.449 56 E N 0.028 120.239 120.200 0.017 0.000 2.435 56 E HA -0.033 4.317 4.350 0.000 0.000 0.195 56 E C 1.093 177.708 176.600 0.025 0.000 1.029 56 E CA 0.840 57.251 56.400 0.019 0.000 0.865 56 E CB 0.016 29.726 29.700 0.018 0.000 0.833 56 E HN 0.713 nan 8.360 nan 0.000 0.510 57 S N -0.456 115.263 115.700 0.031 0.000 2.749 57 S HA 0.324 4.794 4.470 0.000 0.000 0.246 57 S C -0.041 174.585 174.600 0.044 0.000 1.023 57 S CA -0.562 57.660 58.200 0.037 0.000 1.012 57 S CB 0.902 64.125 63.200 0.039 0.000 0.942 57 S HN -0.069 nan 8.310 nan 0.000 0.531 58 V N 1.006 120.945 119.914 0.042 0.000 2.932 58 V HA 0.354 4.474 4.120 0.000 0.000 0.307 58 V C 0.039 176.159 176.094 0.042 0.000 1.147 58 V CA -0.636 61.694 62.300 0.050 0.000 0.951 58 V CB 2.400 34.254 31.823 0.053 0.000 1.031 58 V HN 0.315 nan 8.190 nan 0.000 0.426 59 E N 2.760 122.995 120.200 0.058 0.000 2.170 59 E HA 0.056 4.406 4.350 0.000 0.000 0.191 59 E C 0.908 177.503 176.600 -0.008 0.000 0.981 59 E CA 0.507 56.937 56.400 0.051 0.000 0.830 59 E CB 0.316 30.082 29.700 0.111 0.000 0.775 59 E HN 0.730 nan 8.360 nan 0.000 0.470 60 I N 0.352 120.897 120.570 -0.043 0.000 2.993 60 I HA 0.109 4.279 4.170 0.000 0.000 0.286 60 I C -2.372 173.691 176.117 -0.089 0.000 1.215 60 I CA -1.964 59.239 61.300 -0.160 0.000 1.393 60 I CB -0.227 37.679 38.000 -0.157 0.000 1.371 60 I HN -0.306 nan 8.210 nan 0.000 0.602 61 P HA 0.142 nan 4.420 nan 0.000 0.267 61 P C -0.881 176.462 177.300 0.072 0.000 1.205 61 P CA -0.072 63.046 63.100 0.029 0.000 0.765 61 P CB 0.820 32.562 31.700 0.071 0.000 0.828 62 V N 5.382 125.371 119.914 0.124 0.000 2.378 62 V HA 0.360 4.480 4.120 0.000 0.000 0.288 62 V C -0.265 175.963 176.094 0.222 0.000 1.016 62 V CA -0.323 62.035 62.300 0.097 0.000 0.840 62 V CB 0.392 32.218 31.823 0.005 0.000 0.994 62 V HN 0.350 nan 8.190 nan 0.000 0.431 63 F N 2.774 122.648 119.950 -0.127 0.000 2.425 63 F HA 0.786 5.313 4.527 0.000 0.000 0.331 63 F C 0.722 176.463 175.800 -0.099 0.000 1.085 63 F CA -0.857 57.086 58.000 -0.096 0.000 1.028 63 F CB 1.666 40.613 39.000 -0.089 0.000 1.177 63 F HN 0.538 nan 8.300 nan 0.000 0.487 64 A N 2.042 124.887 122.820 0.042 0.000 2.287 64 A HA 0.333 4.653 4.320 0.000 0.000 0.273 64 A C 0.707 178.329 177.584 0.064 0.000 1.091 64 A CA -0.274 51.772 52.037 0.016 0.000 0.817 64 A CB 0.499 19.483 19.000 -0.028 0.000 1.069 64 A HN 0.886 nan 8.150 nan 0.000 0.492 65 Q N -1.118 118.716 119.800 0.057 0.000 2.408 65 Q HA 0.126 4.466 4.340 0.000 0.000 0.205 65 Q C -0.443 175.649 176.000 0.152 0.000 0.919 65 Q CA 0.807 56.655 55.803 0.076 0.000 0.932 65 Q CB 0.191 28.948 28.738 0.033 0.000 1.058 65 Q HN 0.818 nan 8.270 nan 0.000 0.517 66 H N -1.039 118.038 119.070 0.012 0.000 3.020 66 H HA 0.362 4.918 4.556 0.000 0.000 0.303 66 H C -1.849 173.479 175.328 -0.000 0.000 1.332 66 H CA -0.895 55.161 56.048 0.012 0.000 1.282 66 H CB 0.710 30.475 29.762 0.005 0.000 1.928 66 H HN 0.081 nan 8.280 nan 0.000 0.519 67 I N 0.333 120.389 120.570 -0.856 0.000 2.894 67 I HA 0.584 4.754 4.170 0.000 0.000 0.302 67 I C -1.296 174.427 176.117 -0.657 0.000 1.188 67 I CA -0.987 60.002 61.300 -0.518 0.000 1.014 67 I CB 2.650 40.502 38.000 -0.246 0.000 1.242 67 I HN 0.396 nan 8.210 nan 0.000 0.430 68 D N 4.512 124.776 120.400 -0.227 0.000 2.277 68 D HA 0.357 4.997 4.640 0.000 0.000 0.250 68 D C -2.340 173.919 176.300 -0.069 0.000 1.032 68 D CA -1.407 52.561 54.000 -0.053 0.000 0.947 68 D CB 1.755 42.636 40.800 0.136 0.000 1.159 68 D HN 0.405 nan 8.370 nan 0.000 0.460 69 P HA 0.159 nan 4.420 nan 0.000 0.237 69 P C -0.348 176.889 177.300 -0.105 0.000 1.723 69 P CA 0.081 63.143 63.100 -0.064 0.000 0.882 69 P CB -0.449 31.228 31.700 -0.039 0.000 1.810 70 I N -3.723 116.767 120.570 -0.132 0.000 2.822 70 I HA 0.594 4.764 4.170 0.000 0.000 0.312 70 I C -0.111 175.947 176.117 -0.098 0.000 1.011 70 I CA -1.288 59.874 61.300 -0.230 0.000 1.105 70 I CB 1.979 39.702 38.000 -0.460 0.000 1.291 70 I HN -0.334 nan 8.210 nan 0.000 0.474 71 K N 2.429 122.802 120.400 -0.044 0.000 2.185 71 K HA 0.544 4.864 4.320 0.000 0.000 0.240 71 K C -2.594 174.076 176.600 0.117 0.000 0.983 71 K CA -1.785 54.523 56.287 0.034 0.000 0.873 71 K CB 1.249 33.774 32.500 0.041 0.000 1.118 71 K HN 0.381 nan 8.250 nan 0.000 0.441 72 P HA 0.068 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 0.559 63.702 63.100 0.070 0.000 0.763 72 P CB 0.503 32.221 31.700 0.029 0.000 0.807 73 G N 1.105 109.906 108.800 0.002 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 -1.133 173.563 174.900 -0.341 0.000 1.221 73 G CA -0.511 44.498 45.100 -0.152 0.000 0.996 73 G HN 0.267 nan 8.290 nan 0.000 0.474 74 S N 1.782 117.117 115.700 -0.608 0.000 2.835 74 S HA 0.535 5.005 4.470 0.000 0.000 0.286 74 S C -0.806 173.307 174.600 -0.812 0.000 1.194 74 S CA -0.386 57.497 58.200 -0.529 0.000 1.031 74 S CB -0.214 62.797 63.200 -0.315 0.000 1.216 74 S HN 0.503 nan 8.310 nan 0.000 0.502 75 H N 1.018 120.025 119.070 -0.105 0.000 2.514 75 H HA 0.170 4.726 4.556 0.000 0.000 0.226 75 H C -0.245 175.062 175.328 -0.035 0.000 1.421 75 H CA -0.615 55.291 56.048 -0.237 0.000 1.394 75 H CB -0.294 29.265 29.762 -0.339 0.000 1.701 75 H HN 0.293 nan 8.280 nan 0.000 0.515 76 T N 0.718 115.327 114.554 0.091 0.000 2.849 76 T HA 0.159 4.509 4.350 0.000 0.000 0.289 76 T C 1.444 176.313 174.700 0.282 0.000 1.010 76 T CA 1.612 63.797 62.100 0.143 0.000 1.161 76 T CB 0.354 69.273 68.868 0.084 0.000 0.989 76 T HN 0.883 nan 8.240 nan 0.000 0.523 77 G N 2.476 111.392 108.800 0.192 0.000 2.184 77 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 77 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 77 G C 0.100 175.072 174.900 0.120 0.000 0.975 77 G CA 0.093 45.273 45.100 0.133 0.000 0.642 77 G HN 0.873 nan 8.290 nan 0.000 0.536 78 H N -0.791 118.325 119.070 0.076 0.000 2.496 78 H HA 0.471 5.027 4.556 0.000 0.000 0.342 78 H C -0.106 175.263 175.328 0.069 0.000 1.170 78 H CA -0.409 55.686 56.048 0.079 0.000 1.274 78 H CB 1.934 31.747 29.762 0.084 0.000 1.538 78 H HN 0.042 nan 8.280 nan 0.000 0.542 79 V N 3.713 123.731 119.914 0.174 0.000 2.353 79 V HA -0.013 4.107 4.120 0.000 0.000 0.264 79 V C 0.146 176.275 176.094 0.059 0.000 1.049 79 V CA -0.414 61.944 62.300 0.097 0.000 0.896 79 V CB 0.415 32.284 31.823 0.077 0.000 1.025 79 V HN 0.340 nan 8.190 nan 0.000 0.475 80 L N 9.548 130.805 121.223 0.057 0.000 2.361 80 L HA 0.350 4.690 4.340 0.000 0.000 0.278 80 L C -1.453 175.415 176.870 -0.003 0.000 1.113 80 L CA -1.055 53.805 54.840 0.033 0.000 0.849 80 L CB 1.155 43.243 42.059 0.048 0.000 1.155 80 L HN 0.304 nan 8.230 nan 0.000 0.452 81 P HA -0.195 nan 4.420 nan 0.000 0.215 81 P C 0.883 178.160 177.300 -0.038 0.000 1.157 81 P CA 1.595 64.667 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 -0.244 119.942 120.200 -0.024 0.000 2.204 82 E HA -0.128 4.222 4.350 0.000 0.000 0.194 82 E C 1.974 178.564 176.600 -0.017 0.000 0.989 82 E CA 1.425 57.812 56.400 -0.021 0.000 0.824 82 E CB -1.217 28.476 29.700 -0.013 0.000 0.756 82 E HN 0.187 nan 8.360 nan 0.000 0.477 83 A N 1.834 124.649 122.820 -0.008 0.000 1.898 83 A HA -0.077 4.243 4.320 0.000 0.000 0.216 83 A C 2.621 180.198 177.584 -0.012 0.000 1.181 83 A CA 1.391 53.426 52.037 -0.003 0.000 0.620 83 A CB -0.741 18.265 19.000 0.010 0.000 0.819 83 A HN 0.142 nan 8.150 nan 0.000 0.442 84 V N 0.250 120.152 119.914 -0.021 0.000 2.407 84 V HA -0.229 3.891 4.120 0.000 0.000 0.248 84 V C 2.568 178.634 176.094 -0.045 0.000 1.055 84 V CA 2.415 64.694 62.300 -0.034 0.000 1.049 84 V CB -0.600 31.193 31.823 -0.051 0.000 0.662 84 V HN 0.620 nan 8.190 nan 0.000 0.455 85 K N 1.021 121.393 120.400 -0.047 0.000 2.025 85 K HA -0.190 4.130 4.320 0.000 0.000 0.207 85 K C 2.156 178.735 176.600 -0.035 0.000 1.049 85 K CA 1.919 58.175 56.287 -0.051 0.000 0.933 85 K CB -0.439 32.032 32.500 -0.049 0.000 0.714 85 K HN 0.513 nan 8.250 nan 0.000 0.438 86 E N -0.649 119.536 120.200 -0.024 0.000 2.204 86 E HA -0.130 4.220 4.350 0.000 0.000 0.195 86 E C 1.305 177.896 176.600 -0.014 0.000 0.990 86 E CA 0.879 57.270 56.400 -0.016 0.000 0.821 86 E CB -0.130 29.564 29.700 -0.010 0.000 0.750 86 E HN 0.404 nan 8.360 nan 0.000 0.477 87 A N -0.071 122.739 122.820 -0.016 0.000 2.209 87 A HA 0.140 4.460 4.320 0.000 0.000 0.212 87 A C 1.775 179.351 177.584 -0.014 0.000 1.158 87 A CA 1.131 53.162 52.037 -0.011 0.000 0.742 87 A CB -0.341 18.652 19.000 -0.010 0.000 0.790 87 A HN 0.494 nan 8.150 nan 0.000 0.472 88 G N -2.509 106.278 108.800 -0.022 0.000 2.184 88 G HA2 0.152 4.112 3.960 0.000 0.000 0.206 88 G HA3 0.152 4.112 3.960 0.000 0.000 0.206 88 G C 0.450 175.330 174.900 -0.034 0.000 0.995 88 G CA 0.148 45.235 45.100 -0.022 0.000 0.651 88 G HN 1.512 nan 8.290 nan 0.000 0.511 89 A N 0.118 122.907 122.820 -0.052 0.000 2.425 89 A HA 0.667 4.987 4.320 0.000 0.000 0.242 89 A C 1.582 179.091 177.584 -0.125 0.000 1.077 89 A CA 0.895 52.882 52.037 -0.083 0.000 0.781 89 A CB 0.815 19.752 19.000 -0.106 0.000 1.020 89 A HN 1.615 nan 8.150 nan 0.000 0.494 90 V N -0.594 119.212 119.914 -0.179 0.000 3.477 90 V HA 0.638 4.758 4.120 0.000 0.000 0.297 90 V C 0.579 176.377 176.094 -0.494 0.000 1.433 90 V CA 0.627 62.802 62.300 -0.208 0.000 1.052 90 V CB -0.659 31.125 31.823 -0.064 0.000 0.895 90 V HN 1.589 nan 8.190 nan 0.000 0.438 91 G N -0.998 107.258 108.800 -0.907 0.000 2.495 91 G HA2 0.557 4.517 3.960 0.000 0.000 0.294 91 G HA3 0.557 4.517 3.960 0.000 0.000 0.294 91 G C -1.325 172.921 174.900 -1.090 0.000 1.397 91 G CA 0.194 44.397 45.100 -1.496 0.000 0.790 91 G HN 0.389 nan 8.290 nan 0.000 0.486 92 T N -0.695 113.475 114.554 -0.639 0.000 2.942 92 T HA 0.574 4.924 4.350 0.000 0.000 0.327 92 T C -0.970 173.824 174.700 0.156 0.000 1.360 92 T CA -0.509 61.526 62.100 -0.110 0.000 1.055 92 T CB 1.198 69.991 68.868 -0.125 0.000 1.261 92 T HN 0.535 nan 8.240 nan 0.000 0.485 93 L N 3.833 125.177 121.223 0.200 0.000 2.399 93 L HA 0.716 5.056 4.340 0.000 0.000 0.266 93 L C -0.461 176.495 176.870 0.143 0.000 1.114 93 L CA -0.789 54.170 54.840 0.199 0.000 0.804 93 L CB 0.999 43.165 42.059 0.179 0.000 1.146 93 L HN 0.486 nan 8.230 nan 0.000 0.451 94 L N 1.788 123.101 121.223 0.150 0.000 2.465 94 L HA 0.317 4.657 4.340 0.000 0.000 0.257 94 L C -0.099 176.863 176.870 0.153 0.000 0.988 94 L CA -0.778 54.146 54.840 0.140 0.000 0.827 94 L CB 1.897 44.001 42.059 0.075 0.000 1.397 94 L HN 0.691 nan 8.230 nan 0.000 0.410 95 N N 1.121 119.921 118.700 0.167 0.000 2.727 95 N HA -0.265 4.475 4.740 0.000 0.000 0.249 95 N C -0.303 175.274 175.510 0.112 0.000 1.048 95 N CA 0.868 53.990 53.050 0.121 0.000 0.714 95 N CB -1.251 37.281 38.487 0.076 0.000 0.959 95 N HN 0.747 nan 8.380 nan 0.000 0.544 96 H N -0.747 118.362 119.070 0.065 0.000 2.771 96 H HA 0.294 4.850 4.556 0.000 0.000 0.364 96 H C 1.457 176.801 175.328 0.027 0.000 1.133 96 H CA 1.004 57.081 56.048 0.047 0.000 1.423 96 H CB 0.824 30.616 29.762 0.050 0.000 1.425 96 H HN 0.196 nan 8.280 nan 0.000 0.606 97 S N 1.958 117.400 115.700 -0.431 0.000 2.392 97 S HA -0.224 4.246 4.470 0.000 0.000 0.232 97 S C 1.360 175.992 174.600 0.052 0.000 1.041 97 S CA 2.026 60.123 58.200 -0.171 0.000 1.026 97 S CB -0.199 62.852 63.200 -0.248 0.000 0.845 97 S HN 0.799 nan 8.310 nan 0.000 0.465 98 E N 0.110 120.502 120.200 0.319 0.000 2.502 98 E HA 0.145 4.495 4.350 0.000 0.000 0.194 98 E C 0.122 176.778 176.600 0.092 0.000 1.062 98 E CA 0.021 56.539 56.400 0.197 0.000 0.867 98 E CB 0.190 30.002 29.700 0.188 0.000 0.888 98 E HN 0.303 nan 8.360 nan 0.000 0.510 99 N N 0.504 119.264 118.700 0.100 0.000 2.635 99 N HA 0.081 4.821 4.740 0.000 0.000 0.252 99 N C -1.379 174.145 175.510 0.022 0.000 1.589 99 N CA -0.223 52.828 53.050 0.001 0.000 0.828 99 N CB 0.345 38.798 38.487 -0.057 0.000 1.403 99 N HN -0.116 nan 8.380 nan 0.000 0.518 100 R N 0.503 121.018 120.500 0.024 0.000 2.623 100 R HA 0.285 4.625 4.340 0.000 0.000 0.271 100 R C 0.233 176.550 176.300 0.029 0.000 1.043 100 R CA 0.466 56.583 56.100 0.029 0.000 1.083 100 R CB 0.686 30.994 30.300 0.013 0.000 0.974 100 R HN 0.274 nan 8.270 nan 0.000 0.436 101 M N 2.073 121.703 119.600 0.049 0.000 2.705 101 M HA 0.395 4.875 4.480 0.000 0.000 0.311 101 M C -0.003 176.320 176.300 0.038 0.000 1.214 101 M CA -0.939 54.396 55.300 0.057 0.000 0.920 101 M CB 1.564 34.220 32.600 0.094 0.000 1.687 101 M HN 0.368 nan 8.290 nan 0.000 0.481 102 I N 1.757 122.349 120.570 0.037 0.000 2.441 102 I HA -0.056 4.114 4.170 0.000 0.000 0.287 102 I C 1.117 177.249 176.117 0.025 0.000 1.049 102 I CA -0.324 60.992 61.300 0.026 0.000 1.381 102 I CB 1.223 39.237 38.000 0.025 0.000 1.409 102 I HN 0.651 nan 8.210 nan 0.000 0.523 103 L N 7.434 128.668 121.223 0.019 0.000 2.030 103 L HA -0.319 4.021 4.340 0.000 0.000 0.222 103 L C 2.399 179.277 176.870 0.014 0.000 1.082 103 L CA 2.688 57.538 54.840 0.016 0.000 0.785 103 L CB -0.814 41.251 42.059 0.011 0.000 0.895 103 L HN 0.784 nan 8.230 nan 0.000 0.439 104 A N -1.231 121.596 122.820 0.012 0.000 1.908 104 A HA -0.237 4.083 4.320 0.000 0.000 0.218 104 A C 2.010 179.599 177.584 0.009 0.000 1.181 104 A CA 1.927 53.969 52.037 0.008 0.000 0.627 104 A CB -0.854 18.150 19.000 0.007 0.000 0.818 104 A HN 0.609 nan 8.150 nan 0.000 0.445 105 D N -0.215 120.194 120.400 0.017 0.000 2.144 105 D HA -0.121 4.519 4.640 0.000 0.000 0.199 105 D C 1.942 178.252 176.300 0.017 0.000 0.984 105 D CA 0.786 54.798 54.000 0.020 0.000 0.834 105 D CB -0.367 40.458 40.800 0.041 0.000 0.955 105 D HN 0.411 nan 8.370 nan 0.000 0.465 106 L N 0.975 122.213 121.223 0.024 0.000 1.989 106 L HA -0.244 4.096 4.340 0.000 0.000 0.211 106 L C 2.394 179.268 176.870 0.007 0.000 1.071 106 L CA 1.932 56.785 54.840 0.022 0.000 0.749 106 L CB -0.233 41.843 42.059 0.029 0.000 0.890 106 L HN 0.015 nan 8.230 nan 0.000 0.431 107 E N 0.118 120.320 120.200 0.004 0.000 2.208 107 E HA -0.132 4.218 4.350 0.000 0.000 0.193 107 E C 1.754 178.348 176.600 -0.011 0.000 0.988 107 E CA 1.272 57.669 56.400 -0.003 0.000 0.828 107 E CB -0.282 29.416 29.700 -0.003 0.000 0.763 107 E HN 0.416 nan 8.360 nan 0.000 0.478 108 A N 1.160 123.973 122.820 -0.011 0.000 1.929 108 A HA 0.200 4.520 4.320 0.000 0.000 0.216 108 A C 2.487 180.054 177.584 -0.030 0.000 1.176 108 A CA 1.564 53.589 52.037 -0.019 0.000 0.628 108 A CB -0.892 18.096 19.000 -0.019 0.000 0.816 108 A HN 0.435 nan 8.150 nan 0.000 0.444 109 A N 0.064 122.865 122.820 -0.031 0.000 1.930 109 A HA -0.037 4.283 4.320 0.000 0.000 0.217 109 A C 2.085 179.639 177.584 -0.050 0.000 1.175 109 A CA 1.409 53.414 52.037 -0.053 0.000 0.627 109 A CB -0.567 18.393 19.000 -0.066 0.000 0.815 109 A HN 0.493 nan 8.150 nan 0.000 0.443 110 I N -0.922 119.628 120.570 -0.032 0.000 2.179 110 I HA -0.240 3.930 4.170 0.000 0.000 0.242 110 I C 2.677 178.774 176.117 -0.034 0.000 1.088 110 I CA 0.989 62.272 61.300 -0.029 0.000 1.357 110 I CB -0.354 37.636 38.000 -0.015 0.000 1.051 110 I HN 0.200 nan 8.210 nan 0.000 0.409 111 R N 0.646 121.128 120.500 -0.030 0.000 2.073 111 R HA -0.163 4.177 4.340 0.000 0.000 0.234 111 R C 2.294 178.573 176.300 -0.036 0.000 1.134 111 R CA 1.226 57.308 56.100 -0.030 0.000 0.952 111 R CB -0.993 29.292 30.300 -0.025 0.000 0.850 111 R HN 0.201 nan 8.270 nan 0.000 0.433 112 R N 0.949 121.425 120.500 -0.040 0.000 2.091 112 R HA -0.045 4.295 4.340 0.000 0.000 0.238 112 R C 2.063 178.331 176.300 -0.053 0.000 1.136 112 R CA 1.842 57.914 56.100 -0.046 0.000 0.959 112 R CB -0.812 29.455 30.300 -0.054 0.000 0.856 112 R HN 0.303 nan 8.270 nan 0.000 0.437 113 A N 0.180 122.964 122.820 -0.061 0.000 1.969 113 A HA -0.142 4.178 4.320 0.000 0.000 0.218 113 A C 1.907 179.452 177.584 -0.064 0.000 1.169 113 A CA 1.580 53.573 52.037 -0.072 0.000 0.635 113 A CB -0.367 18.585 19.000 -0.080 0.000 0.810 113 A HN 0.487 nan 8.150 nan 0.000 0.445 114 E N -0.017 120.152 120.200 -0.051 0.000 2.047 114 E HA -0.180 4.170 4.350 0.000 0.000 0.191 114 E C 1.922 178.498 176.600 -0.040 0.000 0.987 114 E CA 1.256 57.629 56.400 -0.044 0.000 0.799 114 E CB -0.233 29.445 29.700 -0.037 0.000 0.752 114 E HN 0.738 nan 8.360 nan 0.000 0.449 115 E N 0.556 120.734 120.200 -0.036 0.000 2.118 115 E HA -0.164 4.186 4.350 0.000 0.000 0.195 115 E C 1.979 178.559 176.600 -0.033 0.000 0.992 115 E CA 1.072 57.453 56.400 -0.031 0.000 0.804 115 E CB 0.021 29.704 29.700 -0.028 0.000 0.741 115 E HN 0.070 nan 8.360 nan 0.000 0.458 116 V N -0.123 119.766 119.914 -0.041 0.000 3.406 116 V HA 0.072 4.192 4.120 0.000 0.000 0.263 116 V C 1.203 177.266 176.094 -0.051 0.000 1.172 116 V CA 0.932 63.205 62.300 -0.044 0.000 1.140 116 V CB 0.138 31.931 31.823 -0.050 0.000 0.784 116 V HN 0.529 nan 8.190 nan 0.000 0.467 117 G N 0.838 109.606 108.800 -0.054 0.000 2.204 117 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 117 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 117 G C -0.197 174.654 174.900 -0.083 0.000 1.062 117 G CA 0.054 45.120 45.100 -0.057 0.000 0.798 117 G HN 0.421 nan 8.290 nan 0.000 0.496 118 L N 0.107 121.268 121.223 -0.104 0.000 2.307 118 L HA 0.588 4.928 4.340 0.000 0.000 0.284 118 L C 1.209 177.980 176.870 -0.164 0.000 1.023 118 L CA -0.971 53.768 54.840 -0.168 0.000 0.810 118 L CB 1.462 43.409 42.059 -0.185 0.000 1.231 118 L HN 0.193 nan 8.230 nan 0.000 0.423 119 M N 2.125 121.596 119.600 -0.216 0.000 2.245 119 M HA 0.176 4.656 4.480 0.000 0.000 0.330 119 M C 0.138 176.393 176.300 -0.074 0.000 1.098 119 M CA 0.207 55.456 55.300 -0.085 0.000 1.172 119 M CB 0.916 33.558 32.600 0.070 0.000 1.467 119 M HN 0.578 nan 8.290 nan 0.000 0.454 120 T N 0.904 115.507 114.554 0.081 0.000 2.807 120 T HA 0.642 4.992 4.350 0.000 0.000 0.279 120 T C -0.614 174.263 174.700 0.295 0.000 0.993 120 T CA -0.925 61.246 62.100 0.119 0.000 0.970 120 T CB 1.444 70.338 68.868 0.044 0.000 0.950 120 T HN 0.775 nan 8.240 nan 0.000 0.441 121 M N 4.078 123.868 119.600 0.317 0.000 1.999 121 M HA 0.454 4.934 4.480 0.000 0.000 0.299 121 M C -1.689 174.731 176.300 0.199 0.000 0.900 121 M CA -0.696 54.799 55.300 0.324 0.000 0.904 121 M CB 0.711 33.493 32.600 0.304 0.000 1.477 121 M HN 0.542 nan 8.290 nan 0.000 0.403 122 V N 3.779 123.786 119.914 0.156 0.000 2.432 122 V HA 0.299 4.419 4.120 0.000 0.000 0.275 122 V C 0.080 176.228 176.094 0.091 0.000 1.043 122 V CA -0.681 61.685 62.300 0.109 0.000 0.925 122 V CB 0.944 32.813 31.823 0.077 0.000 0.985 122 V HN 0.881 nan 8.190 nan 0.000 0.466 123 C N 4.355 123.703 119.300 0.080 0.000 2.466 123 C HA 0.699 5.159 4.460 0.000 0.000 0.379 123 C C 0.809 175.806 174.990 0.012 0.000 1.251 123 C CA -0.430 58.610 59.018 0.037 0.000 2.263 123 C CB 0.479 28.222 27.740 0.006 0.000 2.511 123 C HN 1.028 nan 8.230 nan 0.000 0.573 124 S N 1.524 117.220 115.700 -0.007 0.000 2.599 124 S HA 0.454 4.924 4.470 0.000 0.000 0.287 124 S C 0.136 174.719 174.600 -0.029 0.000 1.105 124 S CA -0.690 57.505 58.200 -0.009 0.000 0.899 124 S CB 1.325 64.527 63.200 0.004 0.000 1.100 124 S HN 0.839 nan 8.310 nan 0.000 0.482 125 N N 0.676 119.360 118.700 -0.026 0.000 2.282 125 N HA 0.058 4.798 4.740 0.000 0.000 0.185 125 N C -0.022 175.476 175.510 -0.019 0.000 1.099 125 N CA -0.044 52.986 53.050 -0.032 0.000 0.878 125 N CB -0.275 38.193 38.487 -0.033 0.000 0.993 125 N HN 0.922 nan 8.380 nan 0.000 0.481 126 N N -1.043 117.650 118.700 -0.012 0.000 3.020 126 N HA 0.242 4.982 4.740 0.000 0.000 0.248 126 N C -2.839 172.670 175.510 -0.003 0.000 1.480 126 N CA -1.209 51.836 53.050 -0.007 0.000 0.874 126 N CB 1.642 40.125 38.487 -0.006 0.000 1.433 126 N HN -0.417 nan 8.380 nan 0.000 0.530 127 P HA -0.168 nan 4.420 nan 0.000 0.215 127 P C 1.359 178.660 177.300 0.002 0.000 1.157 127 P CA 2.519 65.620 63.100 0.001 0.000 0.874 127 P CB -0.086 31.614 31.700 0.001 0.000 0.790 128 A N -0.664 122.157 122.820 0.001 0.000 1.883 128 A HA -0.197 4.123 4.320 0.000 0.000 0.217 128 A C 2.377 179.962 177.584 0.002 0.000 1.186 128 A CA 2.150 54.187 52.037 0.001 0.000 0.624 128 A CB -1.792 17.209 19.000 0.000 0.000 0.822 128 A HN 0.046 nan 8.150 nan 0.000 0.444 129 V N -0.040 119.875 119.914 0.001 0.000 2.407 129 V HA -0.218 3.902 4.120 0.000 0.000 0.248 129 V C 2.770 178.867 176.094 0.005 0.000 1.055 129 V CA 2.246 64.547 62.300 0.002 0.000 1.049 129 V CB -0.762 31.061 31.823 -0.000 0.000 0.662 129 V HN 0.575 nan 8.190 nan 0.000 0.455 130 S N 0.294 115.997 115.700 0.005 0.000 2.383 130 S HA -0.198 4.272 4.470 0.000 0.000 0.229 130 S C 2.209 176.815 174.600 0.009 0.000 1.030 130 S CA 1.463 59.668 58.200 0.009 0.000 1.002 130 S CB -0.460 62.746 63.200 0.009 0.000 0.829 130 S HN 0.672 nan 8.310 nan 0.000 0.467 131 A N 1.547 124.371 122.820 0.006 0.000 1.898 131 A HA 0.164 4.484 4.320 0.000 0.000 0.216 131 A C 2.372 179.958 177.584 0.004 0.000 1.181 131 A CA 1.614 53.653 52.037 0.004 0.000 0.620 131 A CB -1.096 17.905 19.000 0.002 0.000 0.819 131 A HN 0.509 nan 8.150 nan 0.000 0.442 132 A N -0.538 122.285 122.820 0.004 0.000 1.902 132 A HA -0.028 4.292 4.320 0.000 0.000 0.217 132 A C 2.228 179.816 177.584 0.006 0.000 1.181 132 A CA 1.821 53.861 52.037 0.004 0.000 0.623 132 A CB -0.987 18.015 19.000 0.005 0.000 0.818 132 A HN 0.389 nan 8.150 nan 0.000 0.443 133 V N -0.141 119.778 119.914 0.009 0.000 2.343 133 V HA -0.267 3.853 4.120 0.000 0.000 0.247 133 V C 3.055 179.154 176.094 0.009 0.000 1.051 133 V CA 1.940 64.248 62.300 0.013 0.000 1.036 133 V CB -1.172 30.663 31.823 0.021 0.000 0.654 133 V HN 0.632 nan 8.190 nan 0.000 0.451 134 A N 0.027 122.851 122.820 0.006 0.000 1.908 134 A HA -0.143 4.177 4.320 0.000 0.000 0.218 134 A C 2.371 179.952 177.584 -0.005 0.000 1.181 134 A CA 1.996 54.033 52.037 -0.000 0.000 0.627 134 A CB -0.760 18.240 19.000 0.000 0.000 0.818 134 A HN 0.608 nan 8.150 nan 0.000 0.445 135 A N -0.598 122.220 122.820 -0.003 0.000 2.125 135 A HA 0.089 4.409 4.320 0.000 0.000 0.219 135 A C 1.843 179.423 177.584 -0.006 0.000 1.156 135 A CA 1.137 53.170 52.037 -0.005 0.000 0.671 135 A CB -0.496 18.502 19.000 -0.003 0.000 0.794 135 A HN 0.488 nan 8.150 nan 0.000 0.459 136 L N -1.434 119.787 121.223 -0.005 0.000 2.591 136 L HA 0.049 4.389 4.340 0.000 0.000 0.228 136 L C 0.694 177.557 176.870 -0.012 0.000 1.133 136 L CA 0.278 55.114 54.840 -0.006 0.000 0.880 136 L CB -0.574 41.485 42.059 0.000 0.000 1.033 136 L HN 0.518 nan 8.230 nan 0.000 0.450 137 N N 0.105 118.796 118.700 -0.016 0.000 2.727 137 N HA -0.113 4.627 4.740 0.000 0.000 0.251 137 N C -2.466 173.022 175.510 -0.035 0.000 1.040 137 N CA 0.047 53.081 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 0.273 nan 4.420 nan 0.000 0.282 138 P C 0.445 177.691 177.300 -0.089 0.000 1.287 138 P CA -0.511 62.571 63.100 -0.029 0.000 0.792 138 P CB 0.650 32.358 31.700 0.013 0.000 1.163 139 D N -1.297 119.028 120.400 -0.125 0.000 2.120 139 D HA -0.034 4.606 4.640 0.000 0.000 0.202 139 D C 0.089 176.018 176.300 -0.618 0.000 0.972 139 D CA 1.894 55.656 54.000 -0.398 0.000 0.837 139 D CB -0.063 40.489 40.800 -0.413 0.000 0.989 139 D HN 0.402 nan 8.370 nan 0.000 0.469 140 Y N -0.882 119.449 120.300 0.051 0.000 2.512 140 Y HA 0.458 5.008 4.550 0.000 0.000 0.348 140 Y C -0.344 175.579 175.900 0.039 0.000 0.990 140 Y CA -1.134 56.992 58.100 0.043 0.000 1.033 140 Y CB 2.363 40.853 38.460 0.050 0.000 1.259 140 Y HN -0.358 nan 8.280 nan 0.000 0.461 141 V N 2.115 122.140 119.914 0.185 0.000 2.487 141 V HA 0.896 5.016 4.120 0.000 0.000 0.298 141 V C -1.046 175.107 176.094 0.097 0.000 1.028 141 V CA -0.587 61.779 62.300 0.111 0.000 0.860 141 V CB 1.107 32.968 31.823 0.064 0.000 0.991 141 V HN 0.908 nan 8.190 nan 0.000 0.427 142 A N 6.720 129.584 122.820 0.074 0.000 2.267 142 A HA 0.725 5.045 4.320 0.000 0.000 0.315 142 A C -0.553 177.043 177.584 0.019 0.000 1.297 142 A CA -0.510 51.553 52.037 0.044 0.000 0.865 142 A CB 0.999 20.024 19.000 0.041 0.000 1.165 142 A HN 1.098 nan 8.150 nan 0.000 0.513 143 V N 2.793 122.715 119.914 0.013 0.000 2.455 143 V HA 0.306 4.426 4.120 0.000 0.000 0.273 143 V C 0.100 176.187 176.094 -0.012 0.000 1.045 143 V CA 0.062 62.361 62.300 -0.000 0.000 0.976 143 V CB 0.221 32.046 31.823 0.003 0.000 0.993 143 V HN 0.867 nan 8.190 nan 0.000 0.475 144 E N 5.730 125.912 120.200 -0.030 0.000 2.343 144 E HA 0.307 4.657 4.350 0.000 0.000 0.260 144 E C -2.859 173.715 176.600 -0.043 0.000 0.908 144 E CA -1.894 54.483 56.400 -0.038 0.000 0.814 144 E CB 2.438 32.099 29.700 -0.064 0.000 1.302 144 E HN 0.452 nan 8.360 nan 0.000 0.408 145 P HA 0.032 nan 4.420 nan 0.000 0.266 145 P C -2.100 175.186 177.300 -0.024 0.000 1.215 145 P CA -0.986 62.102 63.100 -0.020 0.000 0.763 145 P CB 0.495 32.189 31.700 -0.010 0.000 0.806 146 P HA -0.183 nan 4.420 nan 0.000 0.218 146 P C 0.785 178.081 177.300 -0.006 0.000 1.149 146 P CA 1.396 64.480 63.100 -0.026 0.000 0.817 146 P CB -0.055 31.628 31.700 -0.028 0.000 0.785 147 E N -0.826 119.372 120.200 -0.004 0.000 2.409 147 E HA -0.068 4.282 4.350 0.000 0.000 0.198 147 E C 1.479 178.084 176.600 0.008 0.000 1.024 147 E CA 0.785 57.187 56.400 0.003 0.000 0.861 147 E CB -0.795 28.905 29.700 0.001 0.000 0.788 147 E HN 0.312 nan 8.360 nan 0.000 0.521 148 L N -0.092 121.135 121.223 0.008 0.000 2.701 148 L HA 0.155 4.495 4.340 0.000 0.000 0.238 148 L C 1.370 178.254 176.870 0.025 0.000 1.106 148 L CA -0.249 54.599 54.840 0.014 0.000 0.898 148 L CB -0.013 42.052 42.059 0.009 0.000 1.188 148 L HN 0.085 nan 8.230 nan 0.000 0.508 149 I N 1.488 122.075 120.570 0.027 0.000 2.354 149 I HA -0.295 3.875 4.170 0.000 0.000 0.258 149 I C 1.717 177.881 176.117 0.079 0.000 1.111 149 I CA 2.151 63.483 61.300 0.052 0.000 1.390 149 I CB -1.112 36.921 38.000 0.056 0.000 1.072 149 I HN 0.412 nan 8.210 nan 0.000 0.441 150 G N -1.202 107.638 108.800 0.066 0.000 3.873 150 G HA2 -0.002 3.958 3.960 0.000 0.000 0.232 150 G HA3 -0.002 3.958 3.960 0.000 0.000 0.232 150 G C 1.156 176.088 174.900 0.054 0.000 1.097 150 G CA 0.606 45.754 45.100 0.079 0.000 0.889 150 G HN 0.350 nan 8.290 nan 0.000 0.532 151 T N -1.893 112.684 114.554 0.038 0.000 3.025 151 T HA 0.260 4.610 4.350 0.000 0.000 0.270 151 T C 2.124 176.837 174.700 0.021 0.000 1.126 151 T CA 1.178 63.294 62.100 0.027 0.000 1.105 151 T CB -0.213 68.667 68.868 0.020 0.000 0.884 151 T HN 1.422 nan 8.240 nan 0.000 0.522 152 G N 1.284 110.098 108.800 0.022 0.000 2.162 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 152 G C 0.029 174.935 174.900 0.010 0.000 0.976 152 G CA 0.122 45.230 45.100 0.013 0.000 0.655 152 G HN 0.687 nan 8.290 nan 0.000 0.533 153 I N 1.835 122.412 120.570 0.011 0.000 2.297 153 I HA 0.272 4.442 4.170 0.000 0.000 0.291 153 I C -2.023 174.098 176.117 0.007 0.000 1.033 153 I CA -2.334 58.970 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 -0.164 nan 8.210 nan 0.000 0.476 154 P HA -0.088 nan 4.420 nan 0.000 0.264 154 P C 1.093 178.395 177.300 0.003 0.000 1.183 154 P CA 0.001 63.103 63.100 0.003 0.000 0.763 154 P CB 0.637 32.338 31.700 0.001 0.000 0.807 155 V N 1.189 121.105 119.914 0.002 0.000 2.719 155 V HA -0.157 3.963 4.120 0.000 0.000 0.252 155 V C 1.739 177.833 176.094 -0.000 0.000 1.065 155 V CA 1.886 64.186 62.300 0.001 0.000 1.086 155 V CB -1.616 30.207 31.823 0.000 0.000 0.700 155 V HN 0.537 nan 8.190 nan 0.000 0.467 156 S N 0.132 115.832 115.700 -0.001 0.000 2.428 156 S HA -0.079 4.391 4.470 0.000 0.000 0.230 156 S C 1.887 176.486 174.600 -0.001 0.000 1.014 156 S CA 1.164 59.362 58.200 -0.002 0.000 0.957 156 S CB -0.349 62.849 63.200 -0.004 0.000 0.784 156 S HN 0.685 nan 8.310 nan 0.000 0.499 157 K N 1.599 121.999 120.400 -0.001 0.000 2.020 157 K HA 0.307 4.627 4.320 0.000 0.000 0.206 157 K C 0.884 177.484 176.600 0.000 0.000 1.038 157 K CA 0.937 57.224 56.287 -0.000 0.000 0.947 157 K CB -0.179 32.321 32.500 0.000 0.000 0.744 157 K HN 0.408 nan 8.250 nan 0.000 0.442 158 A N 1.293 124.113 122.820 0.001 0.000 2.305 158 A HA 0.330 4.650 4.320 0.000 0.000 0.322 158 A C -0.655 176.929 177.584 0.001 0.000 1.187 158 A CA -0.305 51.733 52.037 0.001 0.000 0.825 158 A CB 0.433 19.434 19.000 0.002 0.000 1.164 158 A HN 0.376 nan 8.150 nan 0.000 0.498 159 K N 0.366 120.767 120.400 0.000 0.000 3.161 159 K HA -0.125 4.195 4.320 0.000 0.000 0.270 159 K C -2.135 174.464 176.600 -0.000 0.000 1.115 159 K CA 0.753 57.040 56.287 -0.000 0.000 0.789 159 K CB -1.589 30.911 32.500 -0.001 0.000 1.256 159 K HN 0.513 nan 8.250 nan 0.000 0.492 160 P HA -0.183 nan 4.420 nan 0.000 0.222 160 P C 0.684 177.984 177.300 0.000 0.000 1.147 160 P CA 1.244 64.344 63.100 -0.000 0.000 0.790 160 P CB 0.181 31.881 31.700 -0.000 0.000 0.780 161 E N -0.643 119.557 120.200 0.000 0.000 2.160 161 E HA -0.127 4.223 4.350 0.000 0.000 0.195 161 E C 1.862 178.463 176.600 0.001 0.000 0.991 161 E CA 0.894 57.294 56.400 0.000 0.000 0.810 161 E CB -1.564 28.136 29.700 0.000 0.000 0.742 161 E HN 0.078 nan 8.360 nan 0.000 0.466 162 V N 0.928 120.842 119.914 0.000 0.000 2.594 162 V HA -0.219 3.901 4.120 0.000 0.000 0.253 162 V C 2.025 178.119 176.094 0.001 0.000 1.069 162 V CA 1.474 63.774 62.300 -0.000 0.000 1.082 162 V CB -0.443 31.379 31.823 -0.002 0.000 0.680 162 V HN 0.276 nan 8.190 nan 0.000 0.469 163 I N -0.736 119.835 120.570 0.002 0.000 2.339 163 I HA -0.124 4.046 4.170 0.000 0.000 0.245 163 I C 2.516 178.635 176.117 0.004 0.000 1.096 163 I CA 1.314 62.616 61.300 0.003 0.000 1.408 163 I CB -0.561 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 1.058 115.614 114.554 0.003 0.000 2.708 164 T HA -0.118 4.232 4.350 0.000 0.000 0.266 164 T C 1.715 176.417 174.700 0.003 0.000 1.037 164 T CA 1.376 63.478 62.100 0.003 0.000 1.146 164 T CB -0.279 68.590 68.868 0.002 0.000 0.865 164 T HN 0.268 nan 8.240 nan 0.000 0.435 165 N N 0.731 119.432 118.700 0.003 0.000 2.244 165 N HA -0.056 4.684 4.740 0.000 0.000 0.183 165 N C 2.008 177.520 175.510 0.004 0.000 1.016 165 N CA 1.157 54.208 53.050 0.003 0.000 0.866 165 N CB -0.553 37.935 38.487 0.002 0.000 0.980 165 N HN 0.361 nan 8.380 nan 0.000 0.430 166 T N 1.228 115.785 114.554 0.005 0.000 2.701 166 T HA -0.030 4.320 4.350 0.000 0.000 0.263 166 T C 2.246 176.951 174.700 0.009 0.000 1.040 166 T CA 0.832 62.936 62.100 0.007 0.000 1.147 166 T CB -0.331 68.543 68.868 0.009 0.000 0.865 166 T HN -0.053 nan 8.240 nan 0.000 0.426 167 V N 2.676 122.595 119.914 0.009 0.000 2.324 167 V HA -0.271 3.849 4.120 0.000 0.000 0.250 167 V C 2.654 178.753 176.094 0.007 0.000 1.060 167 V CA 2.298 64.604 62.300 0.010 0.000 1.042 167 V CB -0.904 30.925 31.823 0.009 0.000 0.650 167 V HN 0.715 nan 8.190 nan 0.000 0.450 168 E N 0.374 120.577 120.200 0.005 0.000 2.016 168 E HA -0.186 4.164 4.350 0.000 0.000 0.190 168 E C 2.298 178.900 176.600 0.003 0.000 0.985 168 E CA 1.416 57.818 56.400 0.003 0.000 0.802 168 E CB -0.565 29.136 29.700 0.003 0.000 0.762 168 E HN 0.492 nan 8.360 nan 0.000 0.448 169 L N 1.180 122.405 121.223 0.003 0.000 2.012 169 L HA -0.185 4.155 4.340 0.000 0.000 0.210 169 L C 2.741 179.612 176.870 0.003 0.000 1.073 169 L CA 1.094 55.935 54.840 0.002 0.000 0.748 169 L CB -0.369 41.692 42.059 0.003 0.000 0.891 169 L HN 0.120 nan 8.230 nan 0.000 0.431 170 V N -0.041 119.875 119.914 0.004 0.000 2.295 170 V HA -0.331 3.789 4.120 0.000 0.000 0.246 170 V C 2.523 178.618 176.094 0.001 0.000 1.049 170 V CA 2.036 64.338 62.300 0.004 0.000 1.024 170 V CB -0.567 31.262 31.823 0.010 0.000 0.648 170 V HN 0.451 nan 8.190 nan 0.000 0.447 171 K N 0.289 120.690 120.400 0.002 0.000 2.103 171 K HA -0.261 4.059 4.320 0.000 0.000 0.207 171 K C 2.278 178.877 176.600 -0.002 0.000 1.048 171 K CA 1.904 58.191 56.287 -0.000 0.000 0.930 171 K CB -0.148 32.353 32.500 0.002 0.000 0.716 171 K HN 0.409 nan 8.250 nan 0.000 0.444 172 K N 0.086 120.486 120.400 -0.001 0.000 2.103 172 K HA -0.066 4.254 4.320 0.000 0.000 0.204 172 K C 1.784 178.382 176.600 -0.003 0.000 1.052 172 K CA 1.029 57.315 56.287 -0.002 0.000 0.945 172 K CB 0.235 32.734 32.500 -0.001 0.000 0.722 172 K HN 0.006 nan 8.250 nan 0.000 0.443 173 V N 0.983 120.896 119.914 -0.003 0.000 2.346 173 V HA -0.064 4.056 4.120 0.000 0.000 0.244 173 V C 0.749 176.839 176.094 -0.007 0.000 1.037 173 V CA 0.986 63.284 62.300 -0.004 0.000 1.029 173 V CB -0.232 31.590 31.823 -0.003 0.000 0.663 173 V HN 0.392 nan 8.190 nan 0.000 0.454 174 N N -0.827 117.868 118.700 -0.008 0.000 2.664 174 N HA 0.235 4.975 4.740 0.000 0.000 0.268 174 N C -2.487 173.014 175.510 -0.016 0.000 1.222 174 N CA -1.193 51.849 53.050 -0.013 0.000 0.805 174 N CB 1.993 40.470 38.487 -0.017 0.000 1.399 174 N HN -0.056 nan 8.380 nan 0.000 0.547 175 P HA -0.083 nan 4.420 nan 0.000 0.220 175 P C 0.542 177.830 177.300 -0.021 0.000 1.144 175 P CA 1.234 64.325 63.100 -0.014 0.000 0.800 175 P CB 0.498 32.191 31.700 -0.011 0.000 0.772 176 E N -1.039 119.142 120.200 -0.031 0.000 2.299 176 E HA 0.008 4.358 4.350 0.000 0.000 0.193 176 E C 0.316 176.873 176.600 -0.073 0.000 0.998 176 E CA 0.195 56.567 56.400 -0.048 0.000 0.851 176 E CB 0.020 29.690 29.700 -0.050 0.000 0.795 176 E HN 0.081 nan 8.360 nan 0.000 0.492 177 V N 2.998 122.875 119.914 -0.062 0.000 2.555 177 V HA 0.026 4.146 4.120 0.000 0.000 0.286 177 V C 0.368 176.434 176.094 -0.046 0.000 1.044 177 V CA 0.056 62.310 62.300 -0.075 0.000 1.026 177 V CB 0.897 32.696 31.823 -0.040 0.000 0.981 177 V HN 0.038 nan 8.190 nan 0.000 0.480 178 K N 3.447 123.814 120.400 -0.055 0.000 2.123 178 K HA 0.632 4.952 4.320 0.000 0.000 0.259 178 K C -0.773 175.906 176.600 0.131 0.000 0.960 178 K CA -0.622 55.697 56.287 0.054 0.000 0.872 178 K CB 2.198 34.772 32.500 0.123 0.000 1.079 178 K HN 0.390 nan 8.250 nan 0.000 0.440 179 V N 3.894 123.871 119.914 0.105 0.000 2.483 179 V HA 0.496 4.616 4.120 0.000 0.000 0.295 179 V C 0.130 176.270 176.094 0.076 0.000 1.035 179 V CA -0.822 61.530 62.300 0.087 0.000 0.896 179 V CB 1.332 33.184 31.823 0.047 0.000 0.986 179 V HN 0.509 nan 8.190 nan 0.000 0.447 180 L N 3.788 125.045 121.223 0.058 0.000 2.309 180 L HA 0.825 5.165 4.340 0.000 0.000 0.261 180 L C -0.456 176.420 176.870 0.011 0.000 1.021 180 L CA -0.614 54.235 54.840 0.015 0.000 0.823 180 L CB 2.359 44.404 42.059 -0.024 0.000 1.366 180 L HN 0.859 nan 8.230 nan 0.000 0.423 181 C N -1.071 118.228 119.300 -0.002 0.000 2.889 181 C HA 1.035 5.495 4.460 0.000 0.000 0.307 181 C C 0.034 175.023 174.990 -0.003 0.000 1.251 181 C CA -0.444 58.574 59.018 -0.000 0.000 1.593 181 C CB 0.983 28.723 27.740 0.000 0.000 2.104 181 C HN 0.954 nan 8.230 nan 0.000 0.476 182 G N -0.274 108.527 108.800 0.002 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 -0.564 174.343 174.900 0.012 0.000 1.416 182 G CA -0.123 44.984 45.100 0.010 0.000 0.829 182 G HN 2.709 nan 8.290 nan 0.000 0.480 183 A N -1.732 121.103 122.820 0.026 0.000 2.433 183 A HA 0.484 4.804 4.320 0.000 0.000 0.685 183 A C 1.411 179.007 177.584 0.020 0.000 0.144 183 A CA 1.094 53.147 52.037 0.028 0.000 0.043 183 A CB -1.247 17.762 19.000 0.014 0.000 3.967 183 A HN 2.965 nan 8.150 nan 0.000 0.547 184 G N 0.571 109.386 108.800 0.024 0.000 2.179 184 G HA2 -0.127 3.833 3.960 0.000 0.000 0.260 184 G HA3 -0.127 3.833 3.960 0.000 0.000 0.260 184 G C 0.257 175.161 174.900 0.008 0.000 0.977 184 G CA 0.310 45.419 45.100 0.015 0.000 0.641 184 G HN 1.917 nan 8.290 nan 0.000 0.533 185 I N 2.396 122.970 120.570 0.007 0.000 2.505 185 I HA 0.303 4.473 4.170 0.000 0.000 0.287 185 I C 1.439 177.553 176.117 -0.004 0.000 1.104 185 I CA 1.405 62.704 61.300 -0.001 0.000 1.387 185 I CB 0.672 38.669 38.000 -0.005 0.000 1.404 185 I HN 0.436 nan 8.210 nan 0.000 0.528 186 S N 2.398 118.094 115.700 -0.006 0.000 2.648 186 S HA 0.143 4.613 4.470 0.000 0.000 0.270 186 S C 0.656 175.253 174.600 -0.006 0.000 1.080 186 S CA -0.311 57.884 58.200 -0.008 0.000 1.159 186 S CB 0.571 63.766 63.200 -0.009 0.000 1.091 186 S HN 0.512 nan 8.310 nan 0.000 0.605 187 T N 1.570 116.121 114.554 -0.006 0.000 2.925 187 T HA 0.596 4.946 4.350 0.000 0.000 0.285 187 T C 1.370 176.062 174.700 -0.012 0.000 1.021 187 T CA -0.065 62.032 62.100 -0.005 0.000 1.042 187 T CB 1.460 70.327 68.868 -0.002 0.000 1.037 187 T HN 0.277 nan 8.240 nan 0.000 0.481 188 G N 0.520 109.311 108.800 -0.014 0.000 2.448 188 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 188 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 188 G C 1.192 176.077 174.900 -0.026 0.000 1.127 188 G CA 0.633 45.715 45.100 -0.030 0.000 0.766 188 G HN 0.813 nan 8.290 nan 0.000 0.552 189 E N 0.474 120.665 120.200 -0.015 0.000 2.072 189 E HA -0.126 4.224 4.350 0.000 0.000 0.191 189 E C 1.757 178.349 176.600 -0.013 0.000 0.985 189 E CA 1.075 57.468 56.400 -0.012 0.000 0.801 189 E CB 0.021 29.717 29.700 -0.006 0.000 0.750 189 E HN 0.303 nan 8.360 nan 0.000 0.452 190 D N 0.145 120.538 120.400 -0.012 0.000 2.117 190 D HA -0.148 4.492 4.640 0.000 0.000 0.197 190 D C 2.062 178.352 176.300 -0.016 0.000 0.987 190 D CA 0.948 54.941 54.000 -0.011 0.000 0.829 190 D CB -0.166 40.629 40.800 -0.009 0.000 0.961 190 D HN 0.138 nan 8.370 nan 0.000 0.460 191 V N 1.162 121.062 119.914 -0.023 0.000 2.407 191 V HA -0.218 3.902 4.120 0.000 0.000 0.248 191 V C 2.479 178.557 176.094 -0.028 0.000 1.055 191 V CA 1.450 63.733 62.300 -0.030 0.000 1.049 191 V CB -0.419 31.379 31.823 -0.042 0.000 0.662 191 V HN 0.170 nan 8.190 nan 0.000 0.455 192 K N 0.255 120.639 120.400 -0.026 0.000 2.025 192 K HA -0.190 4.130 4.320 0.000 0.000 0.207 192 K C 2.257 178.848 176.600 -0.016 0.000 1.049 192 K CA 1.457 57.730 56.287 -0.022 0.000 0.933 192 K CB -0.085 32.403 32.500 -0.021 0.000 0.714 192 K HN 0.394 nan 8.250 nan 0.000 0.438 193 K N 0.267 120.660 120.400 -0.013 0.000 2.002 193 K HA -0.130 4.190 4.320 0.000 0.000 0.209 193 K C 2.246 178.841 176.600 -0.008 0.000 1.048 193 K CA 1.282 57.564 56.287 -0.009 0.000 0.930 193 K CB -0.272 32.224 32.500 -0.007 0.000 0.714 193 K HN 0.198 nan 8.250 nan 0.000 0.438 194 A N 1.839 124.653 122.820 -0.010 0.000 1.884 194 A HA -0.235 4.085 4.320 0.000 0.000 0.219 194 A C 2.181 179.760 177.584 -0.007 0.000 1.197 194 A CA 1.833 53.865 52.037 -0.009 0.000 0.637 194 A CB -0.881 18.112 19.000 -0.013 0.000 0.827 194 A HN 0.241 nan 8.150 nan 0.000 0.450 195 I N -0.593 119.970 120.570 -0.011 0.000 2.286 195 I HA -0.256 3.914 4.170 0.000 0.000 0.248 195 I C 2.470 178.584 176.117 -0.005 0.000 1.115 195 I CA 1.618 62.913 61.300 -0.009 0.000 1.392 195 I CB -0.563 37.429 38.000 -0.014 0.000 1.065 195 I HN 0.454 nan 8.210 nan 0.000 0.418 196 E N 0.972 121.168 120.200 -0.006 0.000 2.110 196 E HA -0.193 4.157 4.350 0.000 0.000 0.193 196 E C 2.083 178.682 176.600 -0.002 0.000 0.988 196 E CA 1.090 57.488 56.400 -0.004 0.000 0.804 196 E CB -0.177 29.520 29.700 -0.005 0.000 0.745 196 E HN 0.498 nan 8.360 nan 0.000 0.458 197 L N -0.265 120.957 121.223 -0.002 0.000 2.633 197 L HA 0.008 4.348 4.340 0.000 0.000 0.235 197 L C 1.426 178.298 176.870 0.003 0.000 1.163 197 L CA 0.611 55.451 54.840 0.000 0.000 0.859 197 L CB -0.192 41.867 42.059 -0.000 0.000 0.973 197 L HN 0.373 nan 8.230 nan 0.000 0.451 198 G N -1.213 107.590 108.800 0.003 0.000 2.184 198 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 198 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 198 G C 0.343 175.250 174.900 0.011 0.000 0.995 198 G CA 0.000 45.105 45.100 0.007 0.000 0.651 198 G HN 0.226 nan 8.290 nan 0.000 0.511 199 T N -0.009 114.551 114.554 0.009 0.000 2.828 199 T HA 0.432 4.782 4.350 0.000 0.000 0.290 199 T C 1.280 175.988 174.700 0.015 0.000 1.019 199 T CA 0.478 62.586 62.100 0.013 0.000 1.031 199 T CB 2.093 70.964 68.868 0.005 0.000 1.001 199 T HN 0.273 nan 8.240 nan 0.000 0.531 200 V N 0.898 120.827 119.914 0.025 0.000 3.578 200 V HA 0.474 4.594 4.120 0.000 0.000 0.290 200 V C 0.891 176.980 176.094 -0.008 0.000 1.376 200 V CA 0.973 63.290 62.300 0.027 0.000 1.083 200 V CB -0.197 31.674 31.823 0.080 0.000 0.911 200 V HN 1.143 nan 8.190 nan 0.000 0.433 201 G N -0.812 107.972 108.800 -0.026 0.000 2.333 201 G HA2 0.394 4.354 3.960 0.000 0.000 0.288 201 G HA3 0.394 4.354 3.960 0.000 0.000 0.288 201 G C -1.906 172.959 174.900 -0.058 0.000 1.286 201 G CA -0.059 45.006 45.100 -0.059 0.000 0.865 201 G HN -0.062 nan 8.290 nan 0.000 0.506 202 V N -0.055 119.814 119.914 -0.076 0.000 2.925 202 V HA 0.745 4.865 4.120 0.000 0.000 0.311 202 V C -1.149 174.903 176.094 -0.070 0.000 1.104 202 V CA -0.736 61.529 62.300 -0.058 0.000 0.954 202 V CB 1.939 33.737 31.823 -0.041 0.000 1.022 202 V HN 1.032 nan 8.190 nan 0.000 0.427 203 L N 6.080 127.278 121.223 -0.041 0.000 2.325 203 L HA 0.884 5.224 4.340 0.000 0.000 0.281 203 L C -0.931 175.948 176.870 0.014 0.000 1.004 203 L CA -0.019 54.806 54.840 -0.026 0.000 0.823 203 L CB 1.106 43.164 42.059 -0.003 0.000 1.236 203 L HN 0.631 nan 8.230 nan 0.000 0.415 204 L N 3.627 124.864 121.223 0.022 0.000 2.397 204 L HA 1.116 5.456 4.340 0.000 0.000 0.251 204 L C -0.275 176.635 176.870 0.066 0.000 1.064 204 L CA 0.177 55.042 54.840 0.042 0.000 0.859 204 L CB 1.185 43.253 42.059 0.014 0.000 1.468 204 L HN 0.483 nan 8.230 nan 0.000 0.411 205 A N -0.049 122.809 122.820 0.062 0.000 1.714 205 A HA 0.316 4.636 4.320 0.000 0.000 0.158 205 A C 1.604 179.137 177.584 -0.084 0.000 1.763 205 A CA 0.764 52.838 52.037 0.062 0.000 1.419 205 A CB -0.890 18.225 19.000 0.191 0.000 1.113 205 A HN 1.064 nan 8.150 nan 0.000 0.895 206 S N 0.718 116.350 115.700 -0.113 0.000 2.392 206 S HA -0.094 4.376 4.470 0.000 0.000 0.232 206 S C 1.982 176.476 174.600 -0.177 0.000 1.041 206 S CA 1.900 59.946 58.200 -0.258 0.000 1.026 206 S CB -1.334 61.799 63.200 -0.113 0.000 0.845 206 S HN 1.291 nan 8.310 nan 0.000 0.465 207 G N 0.964 109.711 108.800 -0.088 0.000 2.469 207 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 207 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 207 G C 1.342 176.195 174.900 -0.078 0.000 1.136 207 G CA 1.293 46.355 45.100 -0.064 0.000 0.759 207 G HN 0.541 nan 8.290 nan 0.000 0.562 208 V N -0.778 119.077 119.914 -0.098 0.000 2.690 208 V HA 0.002 4.122 4.120 0.000 0.000 0.240 208 V C 2.845 178.829 176.094 -0.183 0.000 1.078 208 V CA 1.703 63.941 62.300 -0.102 0.000 1.102 208 V CB -0.378 31.406 31.823 -0.064 0.000 0.800 208 V HN 0.325 nan 8.190 nan 0.000 0.479 209 T N 0.083 114.474 114.554 -0.271 0.000 2.737 209 T HA -0.189 4.161 4.350 0.000 0.000 0.269 209 T C 1.628 176.106 174.700 -0.370 0.000 1.040 209 T CA 1.459 63.312 62.100 -0.411 0.000 1.142 209 T CB -0.135 68.325 68.868 -0.680 0.000 0.861 209 T HN 0.342 nan 8.240 nan 0.000 0.456 210 K N 0.433 120.644 120.400 -0.314 0.000 2.358 210 K HA 0.373 4.693 4.320 0.000 0.000 0.197 210 K C 0.629 177.153 176.600 -0.127 0.000 1.025 210 K CA -0.113 56.047 56.287 -0.210 0.000 1.104 210 K CB 0.496 32.886 32.500 -0.184 0.000 0.855 210 K HN 0.247 nan 8.250 nan 0.000 0.531 211 A N 2.069 124.817 122.820 -0.119 0.000 2.488 211 A HA 0.040 4.360 4.320 0.000 0.000 0.249 211 A C 1.036 178.581 177.584 -0.065 0.000 1.083 211 A CA 0.034 52.025 52.037 -0.076 0.000 0.768 211 A CB 0.317 19.280 19.000 -0.061 0.000 1.017 211 A HN 0.152 nan 8.150 nan 0.000 0.496 212 K N 0.602 120.974 120.400 -0.046 0.000 2.103 212 K HA -0.156 4.164 4.320 0.000 0.000 0.207 212 K C -0.048 176.530 176.600 -0.037 0.000 1.048 212 K CA 1.789 58.052 56.287 -0.039 0.000 0.930 212 K CB 0.091 32.575 32.500 -0.028 0.000 0.716 212 K HN 0.795 nan 8.250 nan 0.000 0.444 213 D N -0.628 119.753 120.400 -0.032 0.000 2.404 213 D HA 0.166 4.806 4.640 0.000 0.000 0.267 213 D C -2.215 174.073 176.300 -0.020 0.000 1.194 213 D CA -2.518 51.466 54.000 -0.026 0.000 0.910 213 D CB 1.375 42.163 40.800 -0.020 0.000 1.090 213 D HN -0.233 nan 8.370 nan 0.000 0.511 214 P HA -0.210 nan 4.420 nan 0.000 0.216 214 P C 1.196 178.505 177.300 0.014 0.000 1.157 214 P CA 1.110 64.192 63.100 -0.031 0.000 0.880 214 P CB 0.372 32.036 31.700 -0.060 0.000 0.791 215 E N -0.070 120.145 120.200 0.026 0.000 2.038 215 E HA -0.281 4.069 4.350 0.000 0.000 0.195 215 E C 2.118 178.783 176.600 0.109 0.000 1.000 215 E CA 1.460 57.901 56.400 0.068 0.000 0.803 215 E CB -0.284 29.439 29.700 0.039 0.000 0.750 215 E HN 0.089 nan 8.360 nan 0.000 0.448 216 K N 0.075 120.513 120.400 0.064 0.000 2.063 216 K HA -0.194 4.126 4.320 0.000 0.000 0.208 216 K C 2.011 178.688 176.600 0.127 0.000 1.048 216 K CA 1.348 57.687 56.287 0.087 0.000 0.928 216 K CB -0.212 32.304 32.500 0.026 0.000 0.713 216 K HN 0.158 nan 8.250 nan 0.000 0.442 217 A N 1.269 124.132 122.820 0.071 0.000 1.902 217 A HA -0.121 4.199 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 1.536 53.604 52.037 0.051 0.000 0.623 217 A CB -0.525 18.480 19.000 0.007 0.000 0.818 217 A HN 0.368 nan 8.150 nan 0.000 0.443 218 I N -1.904 118.717 120.570 0.086 0.000 2.252 218 I HA -0.259 3.911 4.170 0.000 0.000 0.245 218 I C 2.524 178.703 176.117 0.102 0.000 1.102 218 I CA 1.184 62.534 61.300 0.083 0.000 1.385 218 I CB -0.340 37.720 38.000 0.099 0.000 1.064 218 I HN 0.679 nan 8.210 nan 0.000 0.414 219 W N 2.362 123.663 121.300 0.001 0.000 2.358 219 W HA -0.256 4.404 4.660 0.000 0.000 0.303 219 W C 2.234 178.752 176.519 -0.002 0.000 1.208 219 W CA 1.948 59.294 57.345 0.001 0.000 1.274 219 W CB -0.344 29.115 29.460 -0.002 0.000 1.138 219 W HN 0.281 nan 8.180 nan 0.000 0.515 220 D N 0.591 121.094 120.400 0.172 0.000 2.104 220 D HA -0.212 4.428 4.640 0.000 0.000 0.194 220 D C 2.383 178.667 176.300 -0.026 0.000 0.994 220 D CA 1.823 55.871 54.000 0.080 0.000 0.830 220 D CB -0.488 40.360 40.800 0.080 0.000 0.959 220 D HN 0.192 nan 8.370 nan 0.000 0.452 221 L N 0.283 121.489 121.223 -0.028 0.000 2.012 221 L HA -0.192 4.148 4.340 0.000 0.000 0.210 221 L C 2.771 179.575 176.870 -0.111 0.000 1.073 221 L CA 0.772 55.579 54.840 -0.054 0.000 0.748 221 L CB -0.405 41.632 42.059 -0.036 0.000 0.891 221 L HN -0.025 nan 8.230 nan 0.000 0.431 222 V N -0.374 119.431 119.914 -0.181 0.000 2.626 222 V HA -0.221 3.899 4.120 0.000 0.000 0.252 222 V C 2.615 178.516 176.094 -0.322 0.000 1.067 222 V CA 1.696 63.834 62.300 -0.269 0.000 1.081 222 V CB -0.551 31.037 31.823 -0.392 0.000 0.686 222 V HN 0.643 nan 8.190 nan 0.000 0.468 223 S N 1.194 116.690 115.700 -0.340 0.000 2.469 223 S HA -0.062 4.408 4.470 0.000 0.000 0.238 223 S C 1.767 176.286 174.600 -0.135 0.000 0.998 223 S CA 1.142 59.190 58.200 -0.254 0.000 0.957 223 S CB -0.498 62.617 63.200 -0.142 0.000 0.764 223 S HN 0.570 nan 8.310 nan 0.000 0.514 224 G N 0.550 109.282 108.800 -0.114 0.000 3.210 224 G HA2 0.463 4.423 3.960 0.000 0.000 0.220 224 G HA3 0.463 4.423 3.960 0.000 0.000 0.220 224 G C 0.249 175.105 174.900 -0.073 0.000 1.200 224 G CA -0.211 44.845 45.100 -0.073 0.000 0.834 224 G HN 0.531 nan 8.290 nan 0.000 0.524 225 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