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 2www_1_A DATA FIRST_RESID 75 DATA SEQUENCE TEGLSDKEQR FVDKLYTGLI QGQRACLAEA ITLVESTHSR KKELAQVLLQ DATA SEQUENCE KVLLYHREQE QSNKGKPLAF RVGLSGPPGA GKSTFIEYFG KMLTERGHKL DATA SEQUENCE SVLAVDPXXX XXXXXXXXXX XXXTELSRDM NAYIRPSXXX XXXXXXTRTT DATA SEQUENCE NEAILLCEGA GYDIILIETV GVXXSEFAVA DMVDMFVLLL PPAXXXXXXX DATA SEQUENCE XXXXXIEMAD LVAVTKSDGD LIVPARRIQA EYVSALKLLR XXXXXWKPKV DATA SEQUENCE IRISARSGEG ISEMWDKMKD FQDLMLASGE LTAKRRKQQK VWMWNLIQES DATA SEQUENCE VLEHFRTHPT VREQIPLLEQ KVLIGALSPG LAADFLLKAF KS 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.699 174.700 -0.001 0.000 1.109 75 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 75 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 76 E N 0.992 121.191 120.200 -0.002 0.000 2.170 76 E HA 0.228 4.578 4.350 0.000 0.000 0.229 76 E C 2.611 179.213 176.600 0.004 0.000 1.074 76 E CA 3.011 59.411 56.400 -0.000 0.000 0.930 76 E CB -1.661 28.039 29.700 -0.001 0.000 0.806 76 E HN 2.670 nan 8.360 nan 0.000 0.478 77 G N -1.941 106.863 108.800 0.007 0.000 2.685 77 G HA2 0.061 4.021 3.960 0.000 0.000 0.387 77 G HA3 0.061 4.021 3.960 0.000 0.000 0.387 77 G C -0.245 174.664 174.900 0.015 0.000 1.324 77 G CA -0.218 44.888 45.100 0.009 0.000 0.878 77 G HN 0.966 nan 8.290 nan 0.000 0.527 78 L N 0.441 121.675 121.223 0.017 0.000 2.330 78 L HA 0.654 4.994 4.340 0.000 0.000 0.271 78 L C 1.368 178.251 176.870 0.022 0.000 1.013 78 L CA -0.363 54.492 54.840 0.025 0.000 0.816 78 L CB 1.941 44.022 42.059 0.036 0.000 1.287 78 L HN 1.073 nan 8.230 nan 0.000 0.435 79 S N -0.040 115.674 115.700 0.023 0.000 2.562 79 S HA -0.000 4.470 4.470 0.000 0.000 0.281 79 S C 0.707 175.322 174.600 0.027 0.000 1.333 79 S CA -0.512 57.700 58.200 0.019 0.000 1.052 79 S CB 0.687 63.896 63.200 0.014 0.000 0.884 79 S HN 0.630 nan 8.310 nan 0.000 0.506 80 D N 3.472 123.885 120.400 0.021 0.000 2.221 80 D HA -0.102 4.538 4.640 0.000 0.000 0.204 80 D C 2.260 178.583 176.300 0.038 0.000 0.982 80 D CA 1.894 55.909 54.000 0.025 0.000 0.857 80 D CB -0.370 40.441 40.800 0.018 0.000 0.934 80 D HN 0.837 nan 8.370 nan 0.000 0.475 81 K N 1.285 121.707 120.400 0.037 0.000 2.155 81 K HA -0.120 4.200 4.320 0.000 0.000 0.203 81 K C 1.942 178.594 176.600 0.087 0.000 1.052 81 K CA 1.006 57.322 56.287 0.048 0.000 0.948 81 K CB -0.598 31.916 32.500 0.023 0.000 0.728 81 K HN 0.283 nan 8.250 nan 0.000 0.448 82 E N -0.400 119.850 120.200 0.083 0.000 2.076 82 E HA -0.164 4.186 4.350 0.000 0.000 0.190 82 E C 2.374 179.078 176.600 0.174 0.000 0.979 82 E CA 0.965 57.447 56.400 0.138 0.000 0.807 82 E CB 0.083 29.836 29.700 0.088 0.000 0.761 82 E HN 0.539 nan 8.360 nan 0.000 0.454 83 Q N 0.911 120.768 119.800 0.095 0.000 2.224 83 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 83 Q C 2.174 178.208 176.000 0.056 0.000 0.970 83 Q CA 2.173 58.011 55.803 0.059 0.000 0.865 83 Q CB -0.220 28.535 28.738 0.028 0.000 0.922 83 Q HN 0.223 nan 8.270 nan 0.000 0.445 84 R N -0.396 120.152 120.500 0.080 0.000 2.090 84 R HA -0.053 4.287 4.340 0.000 0.000 0.228 84 R C 1.989 178.352 176.300 0.104 0.000 1.110 84 R CA 1.324 57.469 56.100 0.075 0.000 0.973 84 R CB -1.551 28.794 30.300 0.076 0.000 0.869 84 R HN 0.483 nan 8.270 nan 0.000 0.440 85 F N 0.884 120.843 119.950 0.016 0.000 2.084 85 F HA -0.098 4.429 4.527 0.000 0.000 0.296 85 F C 2.181 178.000 175.800 0.031 0.000 1.111 85 F CA 1.671 59.684 58.000 0.021 0.000 1.224 85 F CB -0.452 38.559 39.000 0.019 0.000 0.991 85 F HN -0.036 nan 8.300 nan 0.000 0.471 86 V N 1.008 120.826 119.914 -0.160 0.000 2.287 86 V HA -0.332 3.788 4.120 0.000 0.000 0.248 86 V C 2.158 178.168 176.094 -0.140 0.000 1.053 86 V CA 2.354 64.525 62.300 -0.215 0.000 1.027 86 V CB -0.806 30.990 31.823 -0.046 0.000 0.646 86 V HN 0.313 nan 8.190 nan 0.000 0.447 87 D N 0.342 120.704 120.400 -0.064 0.000 2.123 87 D HA -0.144 4.496 4.640 0.000 0.000 0.196 87 D C 2.353 178.663 176.300 0.016 0.000 0.992 87 D CA 2.035 56.031 54.000 -0.007 0.000 0.833 87 D CB -0.290 40.505 40.800 -0.007 0.000 0.954 87 D HN 0.553 nan 8.370 nan 0.000 0.455 88 K N 0.729 121.102 120.400 -0.046 0.000 2.025 88 K HA -0.049 4.271 4.320 0.000 0.000 0.207 88 K C 2.077 178.613 176.600 -0.107 0.000 1.049 88 K CA 1.012 57.267 56.287 -0.054 0.000 0.933 88 K CB -1.171 31.313 32.500 -0.027 0.000 0.714 88 K HN 0.095 nan 8.250 nan 0.000 0.438 89 L N -0.390 120.695 121.223 -0.230 0.000 2.017 89 L HA -0.050 4.290 4.340 0.000 0.000 0.208 89 L C 2.477 179.273 176.870 -0.123 0.000 1.073 89 L CA 2.094 56.785 54.840 -0.250 0.000 0.745 89 L CB -0.646 41.121 42.059 -0.487 0.000 0.894 89 L HN 0.593 nan 8.230 nan 0.000 0.432 90 Y N -0.026 120.161 120.300 -0.189 0.000 2.097 90 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 90 Y C 2.435 178.238 175.900 -0.161 0.000 1.152 90 Y CA 2.544 60.551 58.100 -0.154 0.000 1.136 90 Y CB -0.825 37.553 38.460 -0.136 0.000 0.975 90 Y HN 0.229 nan 8.280 nan 0.000 0.498 91 T N -0.186 114.272 114.554 -0.160 0.000 2.708 91 T HA -0.147 4.203 4.350 0.000 0.000 0.266 91 T C 2.063 176.630 174.700 -0.223 0.000 1.037 91 T CA 1.555 63.524 62.100 -0.217 0.000 1.146 91 T CB -1.214 67.621 68.868 -0.054 0.000 0.865 91 T HN 0.583 nan 8.240 nan 0.000 0.435 92 G N 1.273 109.981 108.800 -0.152 0.000 2.440 92 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 92 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 92 G C 1.546 176.359 174.900 -0.144 0.000 1.154 92 G CA 0.866 45.893 45.100 -0.121 0.000 0.767 92 G HN 0.453 nan 8.290 nan 0.000 0.552 93 L N 1.002 122.117 121.223 -0.180 0.000 1.976 93 L HA -0.059 4.281 4.340 0.000 0.000 0.209 93 L C 2.856 179.603 176.870 -0.206 0.000 1.071 93 L CA 2.065 56.802 54.840 -0.172 0.000 0.746 93 L CB -0.351 41.607 42.059 -0.169 0.000 0.890 93 L HN 0.442 nan 8.230 nan 0.000 0.432 94 I N -2.315 118.024 120.570 -0.385 0.000 2.335 94 I HA -0.303 3.867 4.170 0.000 0.000 0.251 94 I C 2.149 178.130 176.117 -0.227 0.000 1.129 94 I CA 1.578 62.624 61.300 -0.424 0.000 1.402 94 I CB -0.679 36.743 38.000 -0.964 0.000 1.069 94 I HN 0.380 nan 8.210 nan 0.000 0.424 95 Q N 1.323 121.001 119.800 -0.204 0.000 2.436 95 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 95 Q C 1.599 177.543 176.000 -0.094 0.000 0.965 95 Q CA 0.790 56.519 55.803 -0.124 0.000 0.910 95 Q CB 0.156 28.827 28.738 -0.111 0.000 0.980 95 Q HN 0.877 nan 8.270 nan 0.000 0.491 96 G N 0.724 109.466 108.800 -0.096 0.000 2.157 96 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 96 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 96 G C -0.234 174.633 174.900 -0.056 0.000 0.982 96 G CA -0.350 44.701 45.100 -0.082 0.000 0.650 96 G HN 0.315 nan 8.290 nan 0.000 0.527 97 Q N 0.004 119.770 119.800 -0.057 0.000 2.263 97 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 97 Q C 1.649 177.629 176.000 -0.034 0.000 1.104 97 Q CA -0.230 55.550 55.803 -0.038 0.000 0.909 97 Q CB 0.571 29.283 28.738 -0.042 0.000 1.214 97 Q HN 0.447 nan 8.270 nan 0.000 0.400 98 R N 2.081 122.579 120.500 -0.003 0.000 2.117 98 R HA -0.263 4.077 4.340 0.000 0.000 0.243 98 R C 1.859 178.137 176.300 -0.038 0.000 1.143 98 R CA 1.789 57.888 56.100 -0.002 0.000 0.968 98 R CB -0.114 30.244 30.300 0.097 0.000 0.863 98 R HN 0.756 nan 8.270 nan 0.000 0.444 99 A N -0.473 122.346 122.820 -0.002 0.000 1.929 99 A HA -0.140 4.180 4.320 0.000 0.000 0.216 99 A C 2.284 179.858 177.584 -0.016 0.000 1.176 99 A CA 1.272 53.316 52.037 0.011 0.000 0.628 99 A CB -0.558 18.456 19.000 0.025 0.000 0.816 99 A HN 0.489 nan 8.150 nan 0.000 0.444 100 C N -1.265 118.010 119.300 -0.042 0.000 2.457 100 C HA 0.006 4.466 4.460 0.000 0.000 0.278 100 C C 2.513 177.450 174.990 -0.089 0.000 1.309 100 C CA 1.000 59.981 59.018 -0.061 0.000 1.735 100 C CB -1.239 26.454 27.740 -0.077 0.000 1.992 100 C HN 0.685 nan 8.230 nan 0.000 0.493 101 L N 2.027 123.168 121.223 -0.137 0.000 2.056 101 L HA 0.034 4.374 4.340 0.000 0.000 0.207 101 L C 2.567 179.307 176.870 -0.216 0.000 1.078 101 L CA 2.358 57.071 54.840 -0.212 0.000 0.749 101 L CB -1.008 40.837 42.059 -0.357 0.000 0.901 101 L HN 0.234 nan 8.230 nan 0.000 0.433 102 A N -0.602 122.101 122.820 -0.196 0.000 1.883 102 A HA -0.264 4.056 4.320 0.000 0.000 0.217 102 A C 2.272 179.877 177.584 0.036 0.000 1.186 102 A CA 1.863 53.895 52.037 -0.009 0.000 0.624 102 A CB -0.808 18.253 19.000 0.102 0.000 0.822 102 A HN 0.549 nan 8.150 nan 0.000 0.444 103 E N 0.232 120.448 120.200 0.027 0.000 2.106 103 E HA -0.037 4.313 4.350 0.000 0.000 0.192 103 E C 1.984 178.619 176.600 0.057 0.000 0.984 103 E CA 1.515 57.953 56.400 0.063 0.000 0.806 103 E CB -0.506 29.242 29.700 0.081 0.000 0.750 103 E HN 0.465 nan 8.360 nan 0.000 0.458 104 A N 0.291 123.117 122.820 0.009 0.000 1.930 104 A HA -0.107 4.213 4.320 0.000 0.000 0.217 104 A C 2.330 179.934 177.584 0.033 0.000 1.175 104 A CA 1.432 53.475 52.037 0.010 0.000 0.627 104 A CB -0.624 18.363 19.000 -0.021 0.000 0.815 104 A HN 0.337 nan 8.150 nan 0.000 0.443 105 I N -0.275 120.311 120.570 0.025 0.000 2.252 105 I HA -0.202 3.968 4.170 0.000 0.000 0.245 105 I C 2.526 178.677 176.117 0.056 0.000 1.102 105 I CA 1.672 62.999 61.300 0.044 0.000 1.385 105 I CB -0.543 37.495 38.000 0.062 0.000 1.064 105 I HN 0.253 nan 8.210 nan 0.000 0.414 106 T N 1.196 115.789 114.554 0.066 0.000 2.746 106 T HA -0.196 4.154 4.350 0.000 0.000 0.267 106 T C 1.885 176.629 174.700 0.073 0.000 1.039 106 T CA 1.256 63.397 62.100 0.068 0.000 1.142 106 T CB -0.399 68.514 68.868 0.076 0.000 0.866 106 T HN 0.170 nan 8.240 nan 0.000 0.444 107 L N 1.098 122.377 121.223 0.093 0.000 2.012 107 L HA -0.036 4.304 4.340 0.000 0.000 0.210 107 L C 2.484 179.404 176.870 0.084 0.000 1.073 107 L CA 1.467 56.375 54.840 0.112 0.000 0.748 107 L CB -0.650 41.496 42.059 0.146 0.000 0.891 107 L HN 0.068 nan 8.230 nan 0.000 0.431 108 V N -0.645 119.311 119.914 0.071 0.000 2.626 108 V HA -0.232 3.888 4.120 0.000 0.000 0.252 108 V C 2.313 178.434 176.094 0.046 0.000 1.067 108 V CA 1.745 64.082 62.300 0.063 0.000 1.081 108 V CB -0.455 31.406 31.823 0.065 0.000 0.686 108 V HN 0.511 nan 8.190 nan 0.000 0.468 109 E N -0.613 119.609 120.200 0.036 0.000 2.371 109 E HA 0.013 4.363 4.350 0.000 0.000 0.194 109 E C 1.173 177.770 176.600 -0.005 0.000 1.012 109 E CA 0.011 56.420 56.400 0.016 0.000 0.860 109 E CB 0.185 29.895 29.700 0.018 0.000 0.811 109 E HN 0.420 nan 8.360 nan 0.000 0.502 110 S N 0.124 115.823 115.700 -0.001 0.000 2.560 110 S HA -0.022 4.448 4.470 0.000 0.000 0.284 110 S C 1.032 175.582 174.600 -0.083 0.000 1.327 110 S CA 0.145 58.317 58.200 -0.047 0.000 1.055 110 S CB 1.126 64.331 63.200 0.008 0.000 0.868 110 S HN 0.145 nan 8.310 nan 0.000 0.506 111 T N 3.386 117.815 114.554 -0.208 0.000 3.060 111 T HA 0.189 4.539 4.350 0.000 0.000 0.249 111 T C 0.175 174.780 174.700 -0.159 0.000 1.079 111 T CA 0.142 62.134 62.100 -0.180 0.000 1.013 111 T CB -0.307 68.461 68.868 -0.168 0.000 0.975 111 T HN 0.775 nan 8.240 nan 0.000 0.518 112 H N 1.444 120.527 119.070 0.022 0.000 2.764 112 H HA 0.243 4.799 4.556 0.000 0.000 0.341 112 H C 1.881 177.223 175.328 0.023 0.000 1.072 112 H CA 0.133 56.193 56.048 0.019 0.000 1.444 112 H CB 1.314 31.084 29.762 0.013 0.000 1.458 112 H HN 0.221 nan 8.280 nan 0.000 0.572 113 S N 2.953 118.745 115.700 0.155 0.000 2.372 113 S HA -0.305 4.165 4.470 0.000 0.000 0.227 113 S C 2.167 176.816 174.600 0.081 0.000 1.044 113 S CA 1.499 59.755 58.200 0.093 0.000 1.050 113 S CB -0.036 63.208 63.200 0.073 0.000 0.901 113 S HN 0.558 nan 8.310 nan 0.000 0.447 114 R N 1.563 122.110 120.500 0.079 0.000 2.092 114 R HA 0.192 4.532 4.340 0.000 0.000 0.231 114 R C 2.304 178.650 176.300 0.076 0.000 1.119 114 R CA 1.576 57.712 56.100 0.060 0.000 0.970 114 R CB -0.554 29.765 30.300 0.031 0.000 0.864 114 R HN 0.590 nan 8.270 nan 0.000 0.440 115 K N -0.029 120.432 120.400 0.101 0.000 2.097 115 K HA -0.095 4.225 4.320 0.000 0.000 0.205 115 K C 1.952 178.610 176.600 0.098 0.000 1.050 115 K CA 1.363 57.716 56.287 0.110 0.000 0.938 115 K CB -0.027 32.551 32.500 0.130 0.000 0.718 115 K HN 0.120 nan 8.250 nan 0.000 0.442 116 K N 0.716 121.164 120.400 0.081 0.000 2.097 116 K HA -0.161 4.159 4.320 0.000 0.000 0.205 116 K C 2.524 179.162 176.600 0.064 0.000 1.050 116 K CA 1.588 57.913 56.287 0.064 0.000 0.938 116 K CB -0.023 32.509 32.500 0.053 0.000 0.718 116 K HN 0.274 nan 8.250 nan 0.000 0.442 117 E N 1.384 121.624 120.200 0.066 0.000 2.106 117 E HA -0.112 4.238 4.350 0.000 0.000 0.192 117 E C 1.889 178.529 176.600 0.066 0.000 0.984 117 E CA 0.992 57.428 56.400 0.060 0.000 0.806 117 E CB -0.744 28.989 29.700 0.054 0.000 0.750 117 E HN 0.230 nan 8.360 nan 0.000 0.458 118 L N -0.222 121.054 121.223 0.089 0.000 2.072 118 L HA 0.045 4.385 4.340 0.000 0.000 0.205 118 L C 3.145 180.074 176.870 0.098 0.000 1.079 118 L CA 1.081 55.991 54.840 0.117 0.000 0.752 118 L CB -0.277 41.897 42.059 0.191 0.000 0.906 118 L HN 0.414 nan 8.230 nan 0.000 0.436 119 A N -0.683 122.194 122.820 0.096 0.000 1.908 119 A HA -0.271 4.049 4.320 0.000 0.000 0.218 119 A C 2.299 179.921 177.584 0.064 0.000 1.181 119 A CA 1.769 53.855 52.037 0.081 0.000 0.627 119 A CB -0.589 18.458 19.000 0.079 0.000 0.818 119 A HN 0.420 nan 8.150 nan 0.000 0.445 120 Q N 0.170 120.002 119.800 0.053 0.000 2.050 120 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 120 Q C 2.195 178.210 176.000 0.025 0.000 0.980 120 Q CA 2.175 58.000 55.803 0.036 0.000 0.840 120 Q CB -0.595 28.159 28.738 0.028 0.000 0.898 120 Q HN 0.400 nan 8.270 nan 0.000 0.424 121 V N 1.680 121.609 119.914 0.025 0.000 2.255 121 V HA -0.288 3.832 4.120 0.000 0.000 0.247 121 V C 2.621 178.712 176.094 -0.005 0.000 1.051 121 V CA 1.805 64.107 62.300 0.004 0.000 1.018 121 V CB -0.897 30.930 31.823 0.006 0.000 0.641 121 V HN 0.343 nan 8.190 nan 0.000 0.445 122 L N -0.235 120.998 121.223 0.016 0.000 1.989 122 L HA -0.191 4.149 4.340 0.000 0.000 0.211 122 L C 2.235 179.146 176.870 0.069 0.000 1.071 122 L CA 1.967 56.826 54.840 0.032 0.000 0.749 122 L CB -0.629 41.453 42.059 0.039 0.000 0.890 122 L HN 0.221 nan 8.230 nan 0.000 0.431 123 L N -0.900 120.365 121.223 0.070 0.000 2.042 123 L HA -0.266 4.074 4.340 0.000 0.000 0.210 123 L C 2.718 179.629 176.870 0.068 0.000 1.076 123 L CA 1.796 56.689 54.840 0.088 0.000 0.749 123 L CB -0.622 41.490 42.059 0.087 0.000 0.893 123 L HN 0.476 nan 8.230 nan 0.000 0.432 124 Q N 0.166 119.983 119.800 0.029 0.000 2.079 124 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 124 Q C 2.203 178.217 176.000 0.022 0.000 0.974 124 Q CA 1.475 57.284 55.803 0.010 0.000 0.840 124 Q CB 0.150 28.880 28.738 -0.013 0.000 0.898 124 Q HN 0.416 nan 8.270 nan 0.000 0.430 125 K N -0.617 119.776 120.400 -0.012 0.000 2.057 125 K HA -0.115 4.205 4.320 0.000 0.000 0.207 125 K C 1.993 178.705 176.600 0.187 0.000 1.049 125 K CA 1.492 57.733 56.287 -0.077 0.000 0.931 125 K CB -0.003 32.249 32.500 -0.413 0.000 0.714 125 K HN 0.075 nan 8.250 nan 0.000 0.440 126 V N 1.846 121.928 119.914 0.281 0.000 2.515 126 V HA -0.208 3.912 4.120 0.000 0.000 0.250 126 V C 2.177 178.464 176.094 0.322 0.000 1.058 126 V CA 1.416 63.938 62.300 0.370 0.000 1.064 126 V CB -0.424 31.568 31.823 0.282 0.000 0.675 126 V HN 0.277 nan 8.190 nan 0.000 0.461 127 L N -0.821 120.518 121.223 0.194 0.000 2.046 127 L HA -0.176 4.164 4.340 0.000 0.000 0.208 127 L C 2.371 179.344 176.870 0.173 0.000 1.077 127 L CA 1.542 56.465 54.840 0.137 0.000 0.747 127 L CB -0.365 41.718 42.059 0.040 0.000 0.896 127 L HN 0.304 nan 8.230 nan 0.000 0.432 128 L N -1.898 119.424 121.223 0.166 0.000 2.056 128 L HA -0.252 4.088 4.340 0.000 0.000 0.207 128 L C 2.525 179.525 176.870 0.216 0.000 1.078 128 L CA 1.182 56.113 54.840 0.152 0.000 0.749 128 L CB -0.606 41.521 42.059 0.112 0.000 0.901 128 L HN 0.211 nan 8.230 nan 0.000 0.433 129 Y N -0.480 119.925 120.300 0.175 0.000 2.220 129 Y HA -0.271 4.279 4.550 0.000 0.000 0.291 129 Y C 2.884 178.876 175.900 0.154 0.000 1.129 129 Y CA 1.628 59.834 58.100 0.178 0.000 1.161 129 Y CB -0.402 38.207 38.460 0.250 0.000 0.997 129 Y HN 0.168 nan 8.280 nan 0.000 0.522 130 H N 0.768 119.892 119.070 0.089 0.000 2.353 130 H HA -0.202 4.354 4.556 0.000 0.000 0.298 130 H C 2.400 177.702 175.328 -0.043 0.000 1.103 130 H CA 2.144 58.196 56.048 0.007 0.000 1.293 130 H CB -0.073 29.757 29.762 0.114 0.000 1.372 130 H HN 0.348 nan 8.280 nan 0.000 0.501 131 R N 0.542 121.136 120.500 0.157 0.000 2.092 131 R HA -0.099 4.241 4.340 0.000 0.000 0.231 131 R C 2.312 178.606 176.300 -0.011 0.000 1.119 131 R CA 1.396 57.550 56.100 0.089 0.000 0.970 131 R CB 0.077 30.436 30.300 0.098 0.000 0.864 131 R HN 0.474 nan 8.270 nan 0.000 0.440 132 E N 0.136 120.304 120.200 -0.053 0.000 2.051 132 E HA -0.233 4.117 4.350 0.000 0.000 0.192 132 E C 2.170 178.663 176.600 -0.178 0.000 0.991 132 E CA 1.413 57.756 56.400 -0.094 0.000 0.799 132 E CB 0.009 29.659 29.700 -0.083 0.000 0.748 132 E HN 0.435 nan 8.360 nan 0.000 0.449 133 Q N 0.526 120.126 119.800 -0.333 0.000 2.061 133 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 133 Q C 2.109 177.986 176.000 -0.206 0.000 0.984 133 Q CA 1.387 56.987 55.803 -0.340 0.000 0.846 133 Q CB -0.094 28.360 28.738 -0.474 0.000 0.902 133 Q HN 0.334 nan 8.270 nan 0.000 0.421 134 E N -0.086 120.006 120.200 -0.180 0.000 2.150 134 E HA -0.208 4.142 4.350 0.000 0.000 0.193 134 E C 2.312 178.878 176.600 -0.056 0.000 0.985 134 E CA 1.302 57.643 56.400 -0.100 0.000 0.814 134 E CB -0.093 29.577 29.700 -0.050 0.000 0.752 134 E HN 0.491 nan 8.360 nan 0.000 0.466 135 Q N 0.948 120.717 119.800 -0.051 0.000 2.187 135 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 135 Q C 2.004 177.982 176.000 -0.036 0.000 0.957 135 Q CA 1.494 57.278 55.803 -0.031 0.000 0.857 135 Q CB -0.616 28.110 28.738 -0.019 0.000 0.929 135 Q HN 0.314 nan 8.270 nan 0.000 0.453 136 S N -0.784 114.883 115.700 -0.055 0.000 2.650 136 S HA 0.044 4.514 4.470 0.000 0.000 0.219 136 S C 0.949 175.520 174.600 -0.047 0.000 0.960 136 S CA 0.463 58.634 58.200 -0.049 0.000 0.925 136 S CB -0.125 63.040 63.200 -0.059 0.000 0.775 136 S HN 0.654 nan 8.310 nan 0.000 0.525 137 N N 0.874 119.545 118.700 -0.048 0.000 2.241 137 N HA 0.081 4.821 4.740 0.000 0.000 0.238 137 N C 0.111 175.604 175.510 -0.028 0.000 1.244 137 N CA 0.715 53.741 53.050 -0.040 0.000 0.880 137 N CB 0.568 39.025 38.487 -0.051 0.000 1.179 137 N HN 0.502 nan 8.380 nan 0.000 0.513 138 K N 0.322 120.708 120.400 -0.024 0.000 3.150 138 K HA -0.191 4.130 4.320 0.000 0.000 0.267 138 K C 0.994 177.587 176.600 -0.013 0.000 1.028 138 K CA 1.677 57.955 56.287 -0.016 0.000 0.753 138 K CB -2.894 29.598 32.500 -0.014 0.000 1.288 138 K HN 0.727 nan 8.250 nan 0.000 0.473 139 G N -1.492 107.300 108.800 -0.012 0.000 2.220 139 G HA2 -0.346 3.614 3.960 0.000 0.000 0.269 139 G HA3 -0.346 3.614 3.960 0.000 0.000 0.269 139 G C 0.288 175.188 174.900 -0.001 0.000 0.977 139 G CA 1.067 46.166 45.100 -0.003 0.000 0.634 139 G HN 1.349 nan 8.290 nan 0.000 0.539 140 K N 1.551 121.946 120.400 -0.009 0.000 2.350 140 K HA 0.370 4.690 4.320 0.000 0.000 0.279 140 K C -2.178 174.421 176.600 -0.002 0.000 1.027 140 K CA -1.527 54.756 56.287 -0.008 0.000 0.969 140 K CB 0.692 33.182 32.500 -0.015 0.000 0.954 140 K HN 0.067 nan 8.250 nan 0.000 0.474 141 P HA 0.014 nan 4.420 nan 0.000 0.269 141 P C 0.154 177.471 177.300 0.028 0.000 1.209 141 P CA -0.074 63.048 63.100 0.037 0.000 0.776 141 P CB 0.546 32.288 31.700 0.071 0.000 0.876 142 L N 0.981 122.214 121.223 0.017 0.000 2.477 142 L HA 0.260 4.600 4.340 0.000 0.000 0.220 142 L C 1.007 177.931 176.870 0.089 0.000 1.106 142 L CA 0.881 55.731 54.840 0.017 0.000 0.851 142 L CB -0.246 41.778 42.059 -0.059 0.000 0.994 142 L HN 0.389 nan 8.230 nan 0.000 0.462 143 A N -1.340 121.563 122.820 0.137 0.000 2.498 143 A HA 0.584 4.904 4.320 0.000 0.000 0.298 143 A C -1.582 176.174 177.584 0.286 0.000 1.075 143 A CA -0.379 51.780 52.037 0.204 0.000 0.714 143 A CB 1.101 20.221 19.000 0.200 0.000 1.299 143 A HN -0.083 nan 8.150 nan 0.000 0.407 144 F N 1.922 121.944 119.950 0.120 0.000 2.361 144 F HA 0.549 5.076 4.527 0.000 0.000 0.364 144 F C 0.147 176.023 175.800 0.127 0.000 1.117 144 F CA -1.426 56.651 58.000 0.129 0.000 1.071 144 F CB 0.871 39.969 39.000 0.163 0.000 1.188 144 F HN 0.561 nan 8.300 nan 0.000 0.464 145 R N 5.054 125.658 120.500 0.173 0.000 2.221 145 R HA 0.609 4.949 4.340 0.000 0.000 0.327 145 R C -1.214 174.990 176.300 -0.160 0.000 1.033 145 R CA -0.681 55.422 56.100 0.005 0.000 0.887 145 R CB 1.507 31.844 30.300 0.062 0.000 1.057 145 R HN 0.371 nan 8.270 nan 0.000 0.455 146 V N 2.146 121.918 119.914 -0.237 0.000 2.487 146 V HA 0.501 4.621 4.120 0.000 0.000 0.298 146 V C 0.415 176.425 176.094 -0.139 0.000 1.028 146 V CA -0.920 61.206 62.300 -0.290 0.000 0.860 146 V CB 2.011 33.599 31.823 -0.392 0.000 0.991 146 V HN 0.944 nan 8.190 nan 0.000 0.427 147 G N 3.894 112.639 108.800 -0.092 0.000 2.319 147 G HA2 0.613 4.573 3.960 0.000 0.000 0.308 147 G HA3 0.613 4.573 3.960 0.000 0.000 0.308 147 G C -1.212 173.528 174.900 -0.267 0.000 1.117 147 G CA -0.357 44.736 45.100 -0.012 0.000 0.903 147 G HN 0.611 nan 8.290 nan 0.000 0.436 148 L N 2.659 123.749 121.223 -0.223 0.000 2.325 148 L HA 0.764 5.104 4.340 0.000 0.000 0.281 148 L C -0.058 176.667 176.870 -0.243 0.000 1.004 148 L CA -0.292 54.360 54.840 -0.313 0.000 0.823 148 L CB 2.052 44.008 42.059 -0.171 0.000 1.236 148 L HN 0.531 nan 8.230 nan 0.000 0.415 149 S N 2.697 118.185 115.700 -0.353 0.000 2.627 149 S HA 1.010 5.480 4.470 0.000 0.000 0.283 149 S C -0.687 173.810 174.600 -0.170 0.000 1.127 149 S CA 0.052 58.158 58.200 -0.156 0.000 0.863 149 S CB 1.846 65.079 63.200 0.056 0.000 1.121 149 S HN 1.079 nan 8.310 nan 0.000 0.479 150 G N 1.982 110.731 108.800 -0.086 0.000 2.368 150 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 150 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 150 G C -3.626 171.248 174.900 -0.043 0.000 1.467 150 G CA -0.731 44.318 45.100 -0.085 0.000 0.804 150 G HN 0.548 nan 8.290 nan 0.000 0.535 151 P HA 0.314 nan 4.420 nan 0.000 0.271 151 P C -2.551 174.738 177.300 -0.019 0.000 1.244 151 P CA -1.071 62.019 63.100 -0.017 0.000 0.793 151 P CB -0.132 31.562 31.700 -0.010 0.000 0.984 152 P HA 0.144 nan 4.420 nan 0.000 0.271 152 P C 0.837 178.131 177.300 -0.010 0.000 1.216 152 P CA 0.864 63.958 63.100 -0.010 0.000 0.771 152 P CB 0.033 31.730 31.700 -0.006 0.000 0.864 153 G N 2.362 111.156 108.800 -0.010 0.000 2.176 153 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 153 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 153 G C 1.137 176.029 174.900 -0.014 0.000 0.979 153 G CA 0.356 45.451 45.100 -0.009 0.000 0.641 153 G HN 0.666 nan 8.290 nan 0.000 0.530 154 A N -0.257 122.548 122.820 -0.025 0.000 1.972 154 A HA 0.442 4.762 4.320 0.000 0.000 0.219 154 A C 2.766 180.324 177.584 -0.042 0.000 1.169 154 A CA 2.646 54.657 52.037 -0.043 0.000 0.635 154 A CB -0.449 18.511 19.000 -0.068 0.000 0.810 154 A HN 2.540 nan 8.150 nan 0.000 0.446 155 G N -1.764 107.024 108.800 -0.021 0.000 2.183 155 G HA2 -0.185 3.775 3.960 0.000 0.000 0.168 155 G HA3 -0.185 3.775 3.960 0.000 0.000 0.168 155 G C 0.782 175.710 174.900 0.047 0.000 1.008 155 G CA 0.582 45.687 45.100 0.008 0.000 0.677 155 G HN 0.441 nan 8.290 nan 0.000 0.498 156 K N 0.918 121.330 120.400 0.021 0.000 2.015 156 K HA -0.189 4.131 4.320 0.000 0.000 0.220 156 K C 2.668 179.329 176.600 0.102 0.000 1.055 156 K CA 2.186 58.507 56.287 0.057 0.000 0.951 156 K CB -0.403 32.099 32.500 0.004 0.000 0.725 156 K HN 0.357 nan 8.250 nan 0.000 0.449 157 S N 0.544 116.275 115.700 0.052 0.000 2.359 157 S HA -0.168 4.302 4.470 0.000 0.000 0.223 157 S C 2.146 176.778 174.600 0.052 0.000 1.039 157 S CA 2.055 60.277 58.200 0.036 0.000 1.042 157 S CB -0.635 62.575 63.200 0.016 0.000 0.915 157 S HN 0.379 nan 8.310 nan 0.000 0.439 158 T N 1.811 116.407 114.554 0.070 0.000 2.788 158 T HA -0.041 4.309 4.350 0.000 0.000 0.268 158 T C 1.449 176.224 174.700 0.125 0.000 1.044 158 T CA 1.265 63.414 62.100 0.082 0.000 1.139 158 T CB -0.433 68.476 68.868 0.068 0.000 0.867 158 T HN 0.426 nan 8.240 nan 0.000 0.454 159 F N 1.903 121.860 119.950 0.012 0.000 2.084 159 F HA 0.014 4.541 4.527 0.000 0.000 0.296 159 F C 1.931 177.788 175.800 0.096 0.000 1.111 159 F CA 0.855 58.867 58.000 0.021 0.000 1.224 159 F CB -0.568 38.389 39.000 -0.071 0.000 0.991 159 F HN 0.039 nan 8.300 nan 0.000 0.471 160 I N 0.643 121.157 120.570 -0.094 0.000 2.194 160 I HA -0.332 3.838 4.170 0.000 0.000 0.246 160 I C 2.568 178.622 176.117 -0.106 0.000 1.093 160 I CA 1.997 63.221 61.300 -0.127 0.000 1.355 160 I CB -0.791 37.205 38.000 -0.006 0.000 1.046 160 I HN 0.331 nan 8.210 nan 0.000 0.413 161 E N 0.438 120.610 120.200 -0.046 0.000 2.058 161 E HA -0.289 4.061 4.350 0.000 0.000 0.194 161 E C 2.278 178.852 176.600 -0.044 0.000 0.997 161 E CA 1.680 58.059 56.400 -0.036 0.000 0.801 161 E CB -0.180 29.520 29.700 -0.000 0.000 0.746 161 E HN 0.582 nan 8.360 nan 0.000 0.450 162 Y N -0.345 119.877 120.300 -0.131 0.000 2.153 162 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 162 Y C 2.093 177.890 175.900 -0.172 0.000 1.127 162 Y CA 1.842 59.871 58.100 -0.119 0.000 1.131 162 Y CB -0.405 38.017 38.460 -0.064 0.000 0.995 162 Y HN 0.108 nan 8.280 nan 0.000 0.505 163 F N 0.620 120.422 119.950 -0.247 0.000 2.171 163 F HA -0.047 4.480 4.527 0.000 0.000 0.300 163 F C 2.278 177.847 175.800 -0.384 0.000 1.090 163 F CA 1.774 59.520 58.000 -0.422 0.000 1.293 163 F CB -0.813 37.593 39.000 -0.989 0.000 1.013 163 F HN 0.082 nan 8.300 nan 0.000 0.486 164 G N -0.492 108.144 108.800 -0.273 0.000 2.408 164 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 164 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 164 G C 1.848 176.582 174.900 -0.277 0.000 1.150 164 G CA 0.856 45.793 45.100 -0.273 0.000 0.776 164 G HN 0.275 nan 8.290 nan 0.000 0.542 165 K N -0.072 120.167 120.400 -0.269 0.000 2.097 165 K HA 0.140 4.460 4.320 0.000 0.000 0.205 165 K C 2.516 178.930 176.600 -0.310 0.000 1.050 165 K CA 1.129 57.258 56.287 -0.263 0.000 0.938 165 K CB -0.496 31.847 32.500 -0.262 0.000 0.718 165 K HN 0.514 nan 8.250 nan 0.000 0.442 166 M N 0.005 119.362 119.600 -0.406 0.000 2.159 166 M HA -0.101 4.379 4.480 0.000 0.000 0.263 166 M C 1.913 177.991 176.300 -0.370 0.000 1.063 166 M CA 1.702 56.775 55.300 -0.378 0.000 1.110 166 M CB -0.212 32.161 32.600 -0.378 0.000 1.374 166 M HN 0.185 nan 8.290 nan 0.000 0.411 167 L N -0.454 120.471 121.223 -0.498 0.000 2.023 167 L HA -0.169 4.171 4.340 0.000 0.000 0.205 167 L C 2.723 179.526 176.870 -0.112 0.000 1.073 167 L CA 1.858 56.459 54.840 -0.399 0.000 0.745 167 L CB -1.240 40.434 42.059 -0.643 0.000 0.900 167 L HN 0.436 nan 8.230 nan 0.000 0.435 168 T N -1.799 112.673 114.554 -0.136 0.000 2.746 168 T HA -0.250 4.100 4.350 0.000 0.000 0.267 168 T C 1.620 176.260 174.700 -0.100 0.000 1.039 168 T CA 1.438 63.488 62.100 -0.083 0.000 1.142 168 T CB -0.566 68.255 68.868 -0.079 0.000 0.866 168 T HN 0.606 nan 8.240 nan 0.000 0.444 169 E N 1.648 121.775 120.200 -0.123 0.000 2.110 169 E HA -0.207 4.143 4.350 0.000 0.000 0.193 169 E C 2.236 178.775 176.600 -0.101 0.000 0.988 169 E CA 0.859 57.194 56.400 -0.108 0.000 0.804 169 E CB -0.411 29.218 29.700 -0.118 0.000 0.745 169 E HN 0.491 nan 8.360 nan 0.000 0.458 170 R N 0.157 120.592 120.500 -0.108 0.000 2.328 170 R HA 0.088 4.428 4.340 0.000 0.000 0.200 170 R C 0.873 177.032 176.300 -0.235 0.000 0.983 170 R CA 0.497 56.529 56.100 -0.112 0.000 1.062 170 R CB 0.249 30.530 30.300 -0.030 0.000 0.956 170 R HN 0.501 nan 8.270 nan 0.000 0.479 171 G N 0.280 108.947 108.800 -0.222 0.000 2.159 171 G HA2 -0.208 3.752 3.960 0.000 0.000 0.227 171 G HA3 -0.208 3.752 3.960 0.000 0.000 0.227 171 G C -0.180 174.548 174.900 -0.285 0.000 0.986 171 G CA -0.513 44.440 45.100 -0.246 0.000 0.651 171 G HN 0.359 nan 8.290 nan 0.000 0.523 172 H N 0.669 119.704 119.070 -0.059 0.000 2.511 172 H HA 0.447 5.003 4.556 0.000 0.000 0.346 172 H C 0.134 175.432 175.328 -0.051 0.000 1.128 172 H CA 0.063 56.083 56.048 -0.048 0.000 1.342 172 H CB 1.050 30.767 29.762 -0.075 0.000 1.470 172 H HN 0.050 nan 8.280 nan 0.000 0.546 173 K N 2.889 123.358 120.400 0.115 0.000 2.367 173 K HA 0.237 4.557 4.320 0.000 0.000 0.263 173 K C -0.475 176.296 176.600 0.284 0.000 1.000 173 K CA -0.790 55.520 56.287 0.039 0.000 0.891 173 K CB 1.765 34.108 32.500 -0.262 0.000 1.117 173 K HN 0.322 nan 8.250 nan 0.000 0.443 174 L N 1.163 122.594 121.223 0.345 0.000 2.322 174 L HA 0.409 4.749 4.340 0.000 0.000 0.281 174 L C -0.678 176.312 176.870 0.201 0.000 1.014 174 L CA 0.048 55.039 54.840 0.252 0.000 0.815 174 L CB 1.852 43.935 42.059 0.040 0.000 1.247 174 L HN 0.365 nan 8.230 nan 0.000 0.421 175 S N 3.594 119.306 115.700 0.020 0.000 2.472 175 S HA 0.742 5.212 4.470 0.000 0.000 0.303 175 S C -0.867 173.689 174.600 -0.073 0.000 1.099 175 S CA -0.591 57.525 58.200 -0.141 0.000 1.077 175 S CB 1.783 64.826 63.200 -0.262 0.000 1.031 175 S HN 0.457 nan 8.310 nan 0.000 0.487 176 V N 4.519 124.371 119.914 -0.104 0.000 2.407 176 V HA 0.460 4.580 4.120 0.000 0.000 0.291 176 V C -0.825 175.200 176.094 -0.114 0.000 1.018 176 V CA -0.551 61.693 62.300 -0.094 0.000 0.842 176 V CB 0.929 32.697 31.823 -0.093 0.000 0.996 176 V HN 0.719 nan 8.190 nan 0.000 0.426 177 L N 4.677 125.856 121.223 -0.072 0.000 2.342 177 L HA 0.791 5.131 4.340 0.000 0.000 0.276 177 L C 0.405 177.245 176.870 -0.050 0.000 0.997 177 L CA -0.532 54.273 54.840 -0.060 0.000 0.838 177 L CB 1.689 43.726 42.059 -0.036 0.000 1.224 177 L HN 0.688 nan 8.230 nan 0.000 0.416 178 A N 3.251 126.039 122.820 -0.053 0.000 2.331 178 A HA 0.673 4.993 4.320 0.000 0.000 0.283 178 A C -0.031 177.535 177.584 -0.030 0.000 1.142 178 A CA -0.453 51.561 52.037 -0.038 0.000 0.812 178 A CB 1.024 20.000 19.000 -0.040 0.000 1.074 178 A HN 0.608 nan 8.150 nan 0.000 0.497 179 V N -0.589 119.312 119.914 -0.022 0.000 2.357 179 V HA 0.712 4.832 4.120 0.000 0.000 0.281 179 V C -0.439 175.647 176.094 -0.013 0.000 1.015 179 V CA 0.048 62.337 62.300 -0.019 0.000 0.827 179 V CB 0.661 32.471 31.823 -0.022 0.000 1.018 179 V HN 0.952 nan 8.190 nan 0.000 0.432 180 D N 5.772 126.164 120.400 -0.014 0.000 2.359 180 D HA 0.653 5.293 4.640 0.000 0.000 0.230 180 D C -1.142 175.153 176.300 -0.009 0.000 1.118 180 D CA -1.092 52.901 54.000 -0.010 0.000 0.844 180 D CB 0.806 41.599 40.800 -0.011 0.000 1.059 180 D HN 0.801 nan 8.370 nan 0.000 0.493 199 E N 0.273 120.458 120.200 -0.025 0.000 2.208 199 E HA 0.107 4.457 4.350 0.000 0.000 0.193 199 E C 1.890 178.466 176.600 -0.040 0.000 0.988 199 E CA 1.461 57.842 56.400 -0.031 0.000 0.828 199 E CB -0.344 29.337 29.700 -0.033 0.000 0.763 199 E HN 0.463 nan 8.360 nan 0.000 0.478 200 L N 1.166 122.361 121.223 -0.046 0.000 2.217 200 L HA -0.037 4.303 4.340 0.000 0.000 0.211 200 L C 2.533 179.377 176.870 -0.044 0.000 1.107 200 L CA 2.161 56.969 54.840 -0.053 0.000 0.783 200 L CB -0.169 41.853 42.059 -0.061 0.000 0.919 200 L HN 0.370 nan 8.230 nan 0.000 0.442 201 S N -1.792 113.883 115.700 -0.043 0.000 2.447 201 S HA -0.126 4.344 4.470 0.000 0.000 0.233 201 S C 2.022 176.610 174.600 -0.020 0.000 1.006 201 S CA 0.807 58.983 58.200 -0.040 0.000 0.957 201 S CB -0.470 62.705 63.200 -0.042 0.000 0.773 201 S HN 0.374 nan 8.310 nan 0.000 0.507 202 R N 0.983 121.471 120.500 -0.019 0.000 2.246 202 R HA 0.203 4.543 4.340 0.000 0.000 0.199 202 R C 0.298 176.593 176.300 -0.009 0.000 0.984 202 R CA 0.357 56.449 56.100 -0.012 0.000 1.015 202 R CB -0.951 29.340 30.300 -0.016 0.000 0.930 202 R HN 0.544 nan 8.270 nan 0.000 0.475 203 D N 0.742 121.134 120.400 -0.013 0.000 2.346 203 D HA 0.120 4.760 4.640 0.000 0.000 0.260 203 D C 1.331 177.641 176.300 0.017 0.000 1.252 203 D CA 0.397 54.391 54.000 -0.010 0.000 0.895 203 D CB 1.126 41.911 40.800 -0.026 0.000 1.097 203 D HN 0.192 nan 8.370 nan 0.000 0.489 204 M N 4.079 123.688 119.600 0.015 0.000 2.358 204 M HA -0.143 4.337 4.480 0.000 0.000 0.264 204 M C 1.299 177.624 176.300 0.042 0.000 1.064 204 M CA 1.475 56.792 55.300 0.029 0.000 1.093 204 M CB -0.740 31.864 32.600 0.008 0.000 1.401 204 M HN 0.362 nan 8.290 nan 0.000 0.440 205 N N 0.603 119.320 118.700 0.028 0.000 2.336 205 N HA 0.391 5.131 4.740 0.000 0.000 0.189 205 N C 0.292 175.877 175.510 0.125 0.000 1.113 205 N CA 0.860 53.928 53.050 0.031 0.000 0.858 205 N CB 0.249 38.728 38.487 -0.013 0.000 0.970 205 N HN 0.719 nan 8.380 nan 0.000 0.471 206 A N 0.327 123.237 122.820 0.151 0.000 2.374 206 A HA 0.533 4.853 4.320 0.000 0.000 0.317 206 A C -1.677 176.054 177.584 0.245 0.000 1.094 206 A CA -0.517 51.636 52.037 0.194 0.000 0.765 206 A CB 1.424 20.457 19.000 0.055 0.000 1.268 206 A HN 0.190 nan 8.150 nan 0.000 0.438 207 Y N 1.679 122.016 120.300 0.061 0.000 2.326 207 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 207 Y C -1.279 174.563 175.900 -0.097 0.000 0.962 207 Y CA -1.057 57.010 58.100 -0.055 0.000 1.167 207 Y CB 1.131 39.455 38.460 -0.227 0.000 1.148 207 Y HN 0.494 nan 8.280 nan 0.000 0.463 208 I N 6.690 126.824 120.570 -0.727 0.000 2.355 208 I HA 0.645 4.815 4.170 0.000 0.000 0.288 208 I C 0.040 175.709 176.117 -0.747 0.000 0.999 208 I CA -0.279 60.684 61.300 -0.561 0.000 1.163 208 I CB 1.344 39.180 38.000 -0.272 0.000 1.316 208 I HN 0.713 nan 8.210 nan 0.000 0.454 209 R N 6.457 126.599 120.500 -0.597 0.000 2.338 209 R HA 0.787 5.127 4.340 0.000 0.000 0.317 209 R C -2.843 173.359 176.300 -0.163 0.000 0.968 209 R CA -1.667 54.222 56.100 -0.350 0.000 0.849 209 R CB -0.323 29.893 30.300 -0.139 0.000 1.128 209 R HN 0.376 nan 8.270 nan 0.000 0.448 210 P HA 0.202 nan 4.420 nan 0.000 0.280 210 P C -0.185 177.090 177.300 -0.042 0.000 1.278 210 P CA -0.223 62.838 63.100 -0.065 0.000 0.787 210 P CB 0.524 32.197 31.700 -0.045 0.000 1.163 222 R N 1.634 122.113 120.500 -0.035 0.000 2.083 222 R HA -0.087 4.253 4.340 0.000 0.000 0.237 222 R C 2.083 178.374 176.300 -0.015 0.000 1.137 222 R CA 2.482 58.572 56.100 -0.016 0.000 0.951 222 R CB -0.157 30.140 30.300 -0.004 0.000 0.851 222 R HN 0.484 nan 8.270 nan 0.000 0.434 223 T N -3.582 110.958 114.554 -0.023 0.000 3.092 223 T HA 0.145 4.495 4.350 0.000 0.000 0.258 223 T C 1.250 175.911 174.700 -0.064 0.000 1.031 223 T CA 0.109 62.200 62.100 -0.015 0.000 0.925 223 T CB 0.717 69.591 68.868 0.012 0.000 1.036 223 T HN 0.047 nan 8.240 nan 0.000 0.544 224 T N 2.876 117.364 114.554 -0.110 0.000 2.720 224 T HA -0.113 4.237 4.350 0.000 0.000 0.268 224 T C 1.982 176.548 174.700 -0.222 0.000 1.037 224 T CA 1.401 63.419 62.100 -0.135 0.000 1.144 224 T CB -0.358 68.438 68.868 -0.119 0.000 0.864 224 T HN 0.405 nan 8.240 nan 0.000 0.444 225 N N 0.973 119.424 118.700 -0.415 0.000 2.166 225 N HA -0.080 4.660 4.740 0.000 0.000 0.186 225 N C 1.917 177.141 175.510 -0.477 0.000 1.019 225 N CA 1.045 53.651 53.050 -0.740 0.000 0.856 225 N CB -0.270 37.155 38.487 -1.770 0.000 0.993 225 N HN 0.444 nan 8.380 nan 0.000 0.426 226 E N 0.934 121.028 120.200 -0.177 0.000 2.072 226 E HA 0.020 4.370 4.350 0.000 0.000 0.191 226 E C 1.967 178.588 176.600 0.035 0.000 0.985 226 E CA 1.088 57.539 56.400 0.085 0.000 0.801 226 E CB -0.374 29.412 29.700 0.144 0.000 0.750 226 E HN 0.345 nan 8.360 nan 0.000 0.452 227 A N 0.590 123.401 122.820 -0.015 0.000 1.902 227 A HA -0.152 4.168 4.320 0.000 0.000 0.217 227 A C 2.253 179.831 177.584 -0.010 0.000 1.181 227 A CA 1.183 53.218 52.037 -0.004 0.000 0.623 227 A CB -0.687 18.309 19.000 -0.007 0.000 0.818 227 A HN 0.197 nan 8.150 nan 0.000 0.443 228 I N -0.680 119.863 120.570 -0.046 0.000 2.163 228 I HA -0.268 3.902 4.170 0.000 0.000 0.243 228 I C 2.474 178.616 176.117 0.042 0.000 1.085 228 I CA 1.573 62.860 61.300 -0.022 0.000 1.347 228 I CB -0.285 37.670 38.000 -0.075 0.000 1.044 228 I HN 0.464 nan 8.210 nan 0.000 0.408 229 L N 0.534 121.779 121.223 0.038 0.000 2.046 229 L HA -0.173 4.167 4.340 0.000 0.000 0.208 229 L C 2.281 179.246 176.870 0.159 0.000 1.077 229 L CA 1.767 56.667 54.840 0.100 0.000 0.747 229 L CB -0.412 41.718 42.059 0.119 0.000 0.896 229 L HN 0.122 nan 8.230 nan 0.000 0.432 230 L N -1.234 120.054 121.223 0.108 0.000 2.046 230 L HA -0.275 4.065 4.340 0.000 0.000 0.208 230 L C 2.614 179.536 176.870 0.086 0.000 1.077 230 L CA 1.488 56.381 54.840 0.088 0.000 0.747 230 L CB -0.760 41.322 42.059 0.038 0.000 0.896 230 L HN 0.425 nan 8.230 nan 0.000 0.432 231 C N -0.174 119.163 119.300 0.061 0.000 2.429 231 C HA -0.139 4.321 4.460 0.000 0.000 0.277 231 C C 2.628 177.769 174.990 0.252 0.000 1.262 231 C CA 0.630 59.694 59.018 0.076 0.000 1.733 231 C CB -0.811 26.891 27.740 -0.063 0.000 2.010 231 C HN 0.518 nan 8.230 nan 0.000 0.483 232 E N 0.559 120.901 120.200 0.236 0.000 2.106 232 E HA -0.094 4.256 4.350 0.000 0.000 0.192 232 E C 2.421 179.173 176.600 0.253 0.000 0.984 232 E CA 1.264 57.824 56.400 0.266 0.000 0.806 232 E CB -0.418 29.487 29.700 0.343 0.000 0.750 232 E HN 0.737 nan 8.360 nan 0.000 0.458 233 G N 1.303 110.284 108.800 0.302 0.000 2.442 233 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 233 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 233 G C 1.584 176.611 174.900 0.211 0.000 1.141 233 G CA 0.763 46.050 45.100 0.311 0.000 0.763 233 G HN 0.336 nan 8.290 nan 0.000 0.554 234 A N -0.476 122.448 122.820 0.172 0.000 2.235 234 A HA 0.459 4.779 4.320 0.000 0.000 0.208 234 A C 1.962 179.586 177.584 0.066 0.000 1.172 234 A CA 1.338 53.452 52.037 0.127 0.000 0.786 234 A CB -0.391 18.743 19.000 0.224 0.000 0.804 234 A HN 1.623 nan 8.150 nan 0.000 0.479 235 G N -2.500 106.358 108.800 0.097 0.000 2.144 235 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 235 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 235 G C -0.117 174.736 174.900 -0.078 0.000 0.988 235 G CA 0.009 45.101 45.100 -0.013 0.000 0.659 235 G HN 0.403 nan 8.290 nan 0.000 0.522 236 Y N 1.435 121.770 120.300 0.057 0.000 2.319 236 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 236 Y C 1.571 177.524 175.900 0.088 0.000 1.133 236 Y CA 0.187 58.329 58.100 0.070 0.000 1.265 236 Y CB 0.999 39.502 38.460 0.071 0.000 1.218 236 Y HN 0.245 nan 8.280 nan 0.000 0.508 237 D N 1.387 121.920 120.400 0.222 0.000 2.379 237 D HA 0.070 4.710 4.640 0.000 0.000 0.208 237 D C -0.092 176.335 176.300 0.211 0.000 1.065 237 D CA 0.545 54.669 54.000 0.207 0.000 0.848 237 D CB 0.413 41.343 40.800 0.216 0.000 0.949 237 D HN 0.412 nan 8.370 nan 0.000 0.509 238 I N 1.796 122.475 120.570 0.181 0.000 2.468 238 I HA 0.249 4.419 4.170 0.000 0.000 0.284 238 I C -0.841 175.332 176.117 0.092 0.000 1.038 238 I CA -0.855 60.509 61.300 0.107 0.000 1.083 238 I CB 2.122 40.104 38.000 -0.031 0.000 1.223 238 I HN -0.207 nan 8.210 nan 0.000 0.443 239 I N 7.153 127.760 120.570 0.061 0.000 2.362 239 I HA 0.417 4.587 4.170 0.000 0.000 0.289 239 I C -0.431 175.672 176.117 -0.023 0.000 0.994 239 I CA -0.570 60.745 61.300 0.024 0.000 1.158 239 I CB 1.707 39.731 38.000 0.041 0.000 1.315 239 I HN 0.486 nan 8.210 nan 0.000 0.451 240 L N 6.967 128.174 121.223 -0.026 0.000 2.298 240 L HA 0.511 4.851 4.340 0.000 0.000 0.284 240 L C -0.664 176.184 176.870 -0.036 0.000 1.013 240 L CA -0.499 54.320 54.840 -0.034 0.000 0.824 240 L CB 1.257 43.312 42.059 -0.007 0.000 1.221 240 L HN 0.349 nan 8.230 nan 0.000 0.418 241 I N 4.346 124.894 120.570 -0.037 0.000 2.328 241 I HA 0.325 4.495 4.170 0.000 0.000 0.287 241 I C 0.085 176.189 176.117 -0.021 0.000 1.012 241 I CA -0.252 61.032 61.300 -0.026 0.000 1.195 241 I CB 1.281 39.271 38.000 -0.016 0.000 1.350 241 I HN 0.643 nan 8.210 nan 0.000 0.464 242 E N 4.571 124.757 120.200 -0.023 0.000 2.216 242 E HA 0.516 4.866 4.350 0.000 0.000 0.279 242 E C -0.997 175.597 176.600 -0.009 0.000 0.997 242 E CA -0.110 56.277 56.400 -0.022 0.000 0.817 242 E CB 1.821 31.508 29.700 -0.023 0.000 1.096 242 E HN 0.640 nan 8.360 nan 0.000 0.393 243 T N 1.908 116.462 114.554 -0.001 0.000 2.812 243 T HA 0.502 4.852 4.350 0.000 0.000 0.294 243 T C -1.517 173.186 174.700 0.006 0.000 1.159 243 T CA -0.529 61.579 62.100 0.013 0.000 1.008 243 T CB 1.414 70.307 68.868 0.042 0.000 1.289 243 T HN 0.227 nan 8.240 nan 0.000 0.514 244 V N 0.948 120.868 119.914 0.009 0.000 2.555 244 V HA 0.955 5.075 4.120 0.000 0.000 0.302 244 V C 0.404 176.506 176.094 0.014 0.000 1.038 244 V CA -0.267 62.035 62.300 0.003 0.000 0.887 244 V CB 0.993 32.815 31.823 -0.003 0.000 0.991 244 V HN 1.342 nan 8.190 nan 0.000 0.434 245 G N 1.462 110.270 108.800 0.013 0.000 2.226 245 G HA2 0.576 4.536 3.960 0.000 0.000 0.257 245 G HA3 0.576 4.536 3.960 0.000 0.000 0.257 245 G C -0.935 173.977 174.900 0.019 0.000 1.732 245 G CA -0.053 45.059 45.100 0.020 0.000 0.914 245 G HN 1.189 nan 8.290 nan 0.000 0.742 250 E N 0.340 120.526 120.200 -0.023 0.000 2.110 250 E HA -0.083 4.267 4.350 0.000 0.000 0.193 250 E C 1.951 178.436 176.600 -0.192 0.000 0.988 250 E CA 1.752 58.139 56.400 -0.022 0.000 0.804 250 E CB -0.464 29.258 29.700 0.036 0.000 0.745 250 E HN 0.847 nan 8.360 nan 0.000 0.458 251 F N 0.764 120.614 119.950 -0.167 0.000 2.259 251 F HA 0.201 4.728 4.527 0.000 0.000 0.298 251 F C 2.495 178.191 175.800 -0.172 0.000 1.088 251 F CA 1.187 59.065 58.000 -0.204 0.000 1.358 251 F CB -1.145 37.780 39.000 -0.125 0.000 1.040 251 F HN 0.320 nan 8.300 nan 0.000 0.505 252 A N -0.194 122.559 122.820 -0.113 0.000 1.898 252 A HA 0.030 4.350 4.320 0.000 0.000 0.216 252 A C 2.389 179.915 177.584 -0.097 0.000 1.181 252 A CA 1.692 53.678 52.037 -0.086 0.000 0.620 252 A CB -1.290 17.674 19.000 -0.060 0.000 0.819 252 A HN 0.448 nan 8.150 nan 0.000 0.442 253 V N -0.029 119.829 119.914 -0.094 0.000 2.261 253 V HA -0.275 3.845 4.120 0.000 0.000 0.246 253 V C 3.076 179.118 176.094 -0.085 0.000 1.047 253 V CA 1.999 64.270 62.300 -0.049 0.000 1.015 253 V CB -1.252 30.605 31.823 0.056 0.000 0.642 253 V HN 0.614 nan 8.190 nan 0.000 0.446 254 A N -0.199 122.436 122.820 -0.308 0.000 2.032 254 A HA -0.296 4.024 4.320 0.000 0.000 0.221 254 A C 1.662 179.160 177.584 -0.143 0.000 1.165 254 A CA 2.347 54.152 52.037 -0.387 0.000 0.645 254 A CB -0.658 17.883 19.000 -0.765 0.000 0.807 254 A HN 0.640 nan 8.150 nan 0.000 0.453 255 D N -1.614 118.716 120.400 -0.116 0.000 2.325 255 D HA 0.262 4.902 4.640 0.000 0.000 0.225 255 D C 1.078 177.352 176.300 -0.042 0.000 1.096 255 D CA 0.299 54.266 54.000 -0.056 0.000 0.844 255 D CB 0.233 41.003 40.800 -0.050 0.000 0.925 255 D HN 0.436 nan 8.370 nan 0.000 0.513 256 M N 0.056 119.628 119.600 -0.048 0.000 2.289 256 M HA 0.154 4.634 4.480 0.000 0.000 0.335 256 M C -0.221 176.063 176.300 -0.026 0.000 0.961 256 M CA -0.036 55.223 55.300 -0.068 0.000 1.018 256 M CB 1.569 34.101 32.600 -0.113 0.000 1.678 256 M HN -0.100 nan 8.290 nan 0.000 0.589 257 V N -3.849 116.077 119.914 0.019 0.000 3.046 257 V HA 0.545 4.665 4.120 0.000 0.000 0.316 257 V C -0.005 176.153 176.094 0.106 0.000 1.104 257 V CA -0.790 61.544 62.300 0.056 0.000 1.006 257 V CB 1.793 33.653 31.823 0.060 0.000 1.058 257 V HN -0.013 nan 8.190 nan 0.000 0.440 258 D N 0.918 121.410 120.400 0.154 0.000 2.110 258 D HA 0.113 4.753 4.640 0.000 0.000 0.202 258 D C 0.496 176.978 176.300 0.304 0.000 0.975 258 D CA 1.742 55.910 54.000 0.281 0.000 0.839 258 D CB 0.237 41.306 40.800 0.449 0.000 0.996 258 D HN 0.603 nan 8.370 nan 0.000 0.464 259 M N 0.175 119.837 119.600 0.103 0.000 2.259 259 M HA 0.281 4.761 4.480 0.000 0.000 0.304 259 M C -1.682 174.531 176.300 -0.146 0.000 1.019 259 M CA -0.748 54.415 55.300 -0.228 0.000 0.922 259 M CB 2.135 34.479 32.600 -0.426 0.000 1.600 259 M HN -0.240 nan 8.290 nan 0.000 0.433 260 F N 5.379 125.174 119.950 -0.259 0.000 2.405 260 F HA 0.592 5.119 4.527 0.000 0.000 0.355 260 F C -1.212 174.468 175.800 -0.199 0.000 1.121 260 F CA -0.386 57.506 58.000 -0.180 0.000 1.112 260 F CB 0.914 39.849 39.000 -0.109 0.000 1.126 260 F HN 0.231 nan 8.300 nan 0.000 0.481 261 V N 7.631 127.042 119.914 -0.838 0.000 2.448 261 V HA 0.383 4.503 4.120 0.000 0.000 0.295 261 V C -0.343 175.279 176.094 -0.785 0.000 1.025 261 V CA -0.870 61.050 62.300 -0.634 0.000 0.859 261 V CB 1.799 33.345 31.823 -0.462 0.000 0.988 261 V HN 0.586 nan 8.190 nan 0.000 0.431 262 L N 5.431 126.330 121.223 -0.540 0.000 2.296 262 L HA 0.512 4.852 4.340 0.000 0.000 0.286 262 L C -1.025 175.623 176.870 -0.370 0.000 1.023 262 L CA -0.756 53.828 54.840 -0.427 0.000 0.812 262 L CB 1.726 43.614 42.059 -0.285 0.000 1.223 262 L HN 0.434 nan 8.230 nan 0.000 0.421 263 L N 5.598 126.616 121.223 -0.340 0.000 2.264 263 L HA 0.430 4.770 4.340 0.000 0.000 0.287 263 L C -0.403 176.342 176.870 -0.210 0.000 1.039 263 L CA 0.214 54.866 54.840 -0.313 0.000 0.829 263 L CB 1.050 42.903 42.059 -0.344 0.000 1.211 263 L HN 0.396 nan 8.230 nan 0.000 0.427 264 L N 6.764 127.875 121.223 -0.187 0.000 2.287 264 L HA 0.556 4.896 4.340 0.000 0.000 0.287 264 L C -1.995 174.848 176.870 -0.046 0.000 1.022 264 L CA -1.797 52.979 54.840 -0.108 0.000 0.814 264 L CB 1.681 43.654 42.059 -0.142 0.000 1.217 264 L HN 0.378 nan 8.230 nan 0.000 0.420 265 P HA 0.151 nan 4.420 nan 0.000 0.272 265 P C -2.309 175.001 177.300 0.017 0.000 1.240 265 P CA -1.241 61.853 63.100 -0.010 0.000 0.791 265 P CB 0.457 32.151 31.700 -0.009 0.000 0.978 266 P HA 0.072 nan 4.420 nan 0.000 0.226 266 P C 0.436 177.741 177.300 0.008 0.000 1.161 266 P CA 1.013 64.121 63.100 0.013 0.000 0.804 266 P CB 0.288 31.989 31.700 0.002 0.000 0.829 281 E N 0.383 120.611 120.200 0.046 0.000 2.150 281 E HA 0.176 4.526 4.350 0.000 0.000 0.193 281 E C 2.092 178.723 176.600 0.051 0.000 0.985 281 E CA 2.957 59.384 56.400 0.044 0.000 0.814 281 E CB -0.695 29.022 29.700 0.028 0.000 0.752 281 E HN 2.093 nan 8.360 nan 0.000 0.466 282 M N -0.363 119.263 119.600 0.044 0.000 2.441 282 M HA 0.774 5.254 4.480 0.000 0.000 0.244 282 M C 1.709 178.110 176.300 0.167 0.000 1.122 282 M CA 0.724 56.040 55.300 0.027 0.000 1.041 282 M CB -0.840 31.675 32.600 -0.143 0.000 1.438 282 M HN 0.694 nan 8.290 nan 0.000 0.484 283 A N 0.779 123.731 122.820 0.220 0.000 2.362 283 A HA 0.473 4.793 4.320 0.000 0.000 0.276 283 A C 0.401 178.082 177.584 0.162 0.000 1.153 283 A CA -0.289 51.889 52.037 0.235 0.000 0.813 283 A CB -0.011 19.044 19.000 0.091 0.000 1.081 283 A HN 0.549 nan 8.150 nan 0.000 0.507 284 D N 1.048 121.513 120.400 0.109 0.000 2.249 284 D HA 0.098 4.738 4.640 0.000 0.000 0.205 284 D C 0.155 176.613 176.300 0.263 0.000 0.962 284 D CA 1.083 55.161 54.000 0.130 0.000 0.860 284 D CB 0.308 40.872 40.800 -0.394 0.000 0.955 284 D HN 0.466 nan 8.370 nan 0.000 0.505 285 L N 0.420 121.671 121.223 0.046 0.000 2.505 285 L HA 0.310 4.650 4.340 0.000 0.000 0.259 285 L C -1.820 174.989 176.870 -0.102 0.000 0.952 285 L CA -0.585 54.275 54.840 0.034 0.000 0.840 285 L CB 2.699 44.766 42.059 0.014 0.000 1.358 285 L HN -0.389 nan 8.230 nan 0.000 0.409 286 V N 3.575 123.426 119.914 -0.106 0.000 2.407 286 V HA 0.712 4.832 4.120 0.000 0.000 0.291 286 V C -0.001 175.988 176.094 -0.175 0.000 1.018 286 V CA -0.391 61.793 62.300 -0.194 0.000 0.842 286 V CB 1.495 33.172 31.823 -0.243 0.000 0.996 286 V HN 0.785 nan 8.190 nan 0.000 0.426 287 A N 5.064 127.745 122.820 -0.231 0.000 2.287 287 A HA 0.764 5.084 4.320 0.000 0.000 0.317 287 A C -0.514 176.952 177.584 -0.197 0.000 1.220 287 A CA -0.502 51.409 52.037 -0.210 0.000 0.835 287 A CB 1.179 19.995 19.000 -0.307 0.000 1.180 287 A HN 0.643 nan 8.150 nan 0.000 0.500 288 V N 3.914 123.759 119.914 -0.115 0.000 2.427 288 V HA 0.291 4.411 4.120 0.000 0.000 0.268 288 V C 1.108 177.154 176.094 -0.080 0.000 1.046 288 V CA 0.178 62.439 62.300 -0.065 0.000 0.970 288 V CB 0.531 32.363 31.823 0.014 0.000 1.001 288 V HN 1.037 nan 8.190 nan 0.000 0.476 289 T N 1.972 116.470 114.554 -0.093 0.000 2.816 289 T HA 0.380 4.730 4.350 0.000 0.000 0.282 289 T C 0.355 175.027 174.700 -0.047 0.000 0.993 289 T CA -0.739 61.307 62.100 -0.088 0.000 0.994 289 T CB 0.419 69.223 68.868 -0.108 0.000 1.025 289 T HN 0.732 nan 8.240 nan 0.000 0.529 290 K N -0.661 119.716 120.400 -0.039 0.000 3.077 290 K HA -0.146 4.174 4.320 0.000 0.000 0.264 290 K C 0.195 176.783 176.600 -0.020 0.000 1.008 290 K CA 0.583 56.856 56.287 -0.024 0.000 0.740 290 K CB -2.197 30.293 32.500 -0.017 0.000 1.273 290 K HN 0.553 nan 8.250 nan 0.000 0.477 291 S N 1.675 117.361 115.700 -0.023 0.000 4.069 291 S HA 0.072 4.542 4.470 0.000 0.000 0.192 291 S C -0.427 174.166 174.600 -0.012 0.000 1.441 291 S CA -0.191 58.000 58.200 -0.015 0.000 0.994 291 S CB -0.273 62.918 63.200 -0.015 0.000 1.456 291 S HN 0.411 nan 8.310 nan 0.000 0.458 292 D N -0.966 119.428 120.400 -0.011 0.000 2.645 292 D HA 0.693 5.333 4.640 0.000 0.000 0.228 292 D C 0.842 177.140 176.300 -0.004 0.000 1.148 292 D CA -0.126 53.869 54.000 -0.007 0.000 0.860 292 D CB 0.576 41.370 40.800 -0.010 0.000 1.548 292 D HN 0.212 nan 8.370 nan 0.000 0.460 293 G N 2.253 111.052 108.800 -0.001 0.000 2.622 293 G HA2 -0.364 3.596 3.960 0.000 0.000 0.307 293 G HA3 -0.364 3.596 3.960 0.000 0.000 0.307 293 G C 0.575 175.475 174.900 -0.001 0.000 1.226 293 G CA 0.913 46.013 45.100 0.000 0.000 0.997 293 G HN 0.996 nan 8.290 nan 0.000 0.551 294 D N 0.793 121.192 120.400 -0.001 0.000 2.319 294 D HA 0.267 4.907 4.640 0.000 0.000 0.230 294 D C 1.815 178.113 176.300 -0.003 0.000 1.094 294 D CA 0.357 54.356 54.000 -0.002 0.000 0.856 294 D CB 0.009 40.808 40.800 -0.001 0.000 0.915 294 D HN 0.447 nan 8.370 nan 0.000 0.517 295 L N -0.118 121.103 121.223 -0.004 0.000 2.728 295 L HA 0.321 4.661 4.340 0.000 0.000 0.238 295 L C 1.694 178.561 176.870 -0.005 0.000 1.143 295 L CA -0.131 54.706 54.840 -0.005 0.000 0.937 295 L CB 0.150 42.206 42.059 -0.005 0.000 1.225 295 L HN 0.007 nan 8.230 nan 0.000 0.507 296 I N -0.892 119.676 120.570 -0.004 0.000 2.202 296 I HA -0.224 3.946 4.170 0.000 0.000 0.242 296 I C 2.375 178.490 176.117 -0.003 0.000 1.091 296 I CA 0.999 62.297 61.300 -0.003 0.000 1.368 296 I CB -0.191 37.808 38.000 -0.002 0.000 1.058 296 I HN 0.008 nan 8.210 nan 0.000 0.410 297 V N 1.523 121.435 119.914 -0.004 0.000 2.233 297 V HA -0.176 3.944 4.120 0.000 0.000 0.247 297 V C -0.222 175.867 176.094 -0.009 0.000 1.050 297 V CA 2.252 64.548 62.300 -0.006 0.000 1.010 297 V CB -2.010 29.809 31.823 -0.007 0.000 0.637 297 V HN 0.306 nan 8.190 nan 0.000 0.444 298 P HA -0.161 nan 4.420 nan 0.000 0.216 298 P C 1.641 178.936 177.300 -0.008 0.000 1.150 298 P CA 2.090 65.183 63.100 -0.012 0.000 0.837 298 P CB -0.184 31.510 31.700 -0.009 0.000 0.786 299 A N -0.018 122.801 122.820 -0.002 0.000 1.902 299 A HA -0.209 4.111 4.320 0.000 0.000 0.217 299 A C 2.300 179.888 177.584 0.008 0.000 1.181 299 A CA 1.465 53.506 52.037 0.006 0.000 0.623 299 A CB -1.047 17.953 19.000 0.001 0.000 0.818 299 A HN 0.064 nan 8.150 nan 0.000 0.443 300 R N -1.089 119.411 120.500 0.000 0.000 2.096 300 R HA -0.098 4.242 4.340 0.000 0.000 0.235 300 R C 2.538 178.833 176.300 -0.008 0.000 1.127 300 R CA 1.417 57.517 56.100 -0.001 0.000 0.968 300 R CB -0.299 29.999 30.300 -0.003 0.000 0.861 300 R HN 0.545 nan 8.270 nan 0.000 0.440 301 R N 0.794 121.283 120.500 -0.018 0.000 2.066 301 R HA -0.086 4.254 4.340 0.000 0.000 0.232 301 R C 2.133 178.397 176.300 -0.059 0.000 1.131 301 R CA 1.167 57.246 56.100 -0.035 0.000 0.955 301 R CB -0.043 30.235 30.300 -0.036 0.000 0.851 301 R HN 0.104 nan 8.270 nan 0.000 0.432 302 I N 1.548 122.087 120.570 -0.052 0.000 2.286 302 I HA -0.291 3.879 4.170 0.000 0.000 0.248 302 I C 2.574 178.671 176.117 -0.033 0.000 1.115 302 I CA 1.415 62.663 61.300 -0.086 0.000 1.392 302 I CB -1.211 36.790 38.000 0.002 0.000 1.065 302 I HN 0.444 nan 8.210 nan 0.000 0.418 303 Q N 1.141 120.972 119.800 0.051 0.000 2.046 303 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 303 Q C 2.333 178.364 176.000 0.052 0.000 0.975 303 Q CA 2.039 57.904 55.803 0.103 0.000 0.836 303 Q CB -0.013 28.762 28.738 0.062 0.000 0.896 303 Q HN 0.423 nan 8.270 nan 0.000 0.428 304 A N 1.156 123.975 122.820 -0.002 0.000 1.892 304 A HA -0.272 4.048 4.320 0.000 0.000 0.218 304 A C 1.831 179.388 177.584 -0.045 0.000 1.188 304 A CA 1.916 53.942 52.037 -0.019 0.000 0.631 304 A CB -0.694 18.288 19.000 -0.030 0.000 0.822 304 A HN 0.615 nan 8.150 nan 0.000 0.447 305 E N -1.494 118.635 120.200 -0.118 0.000 2.077 305 E HA -0.212 4.138 4.350 0.000 0.000 0.193 305 E C 1.898 178.386 176.600 -0.186 0.000 0.989 305 E CA 1.612 57.890 56.400 -0.204 0.000 0.800 305 E CB -0.327 29.164 29.700 -0.349 0.000 0.746 305 E HN 0.794 nan 8.360 nan 0.000 0.452 306 Y N 0.204 120.494 120.300 -0.016 0.000 2.200 306 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 306 Y C 2.347 178.237 175.900 -0.016 0.000 1.137 306 Y CA 0.476 58.566 58.100 -0.015 0.000 1.163 306 Y CB -0.725 37.723 38.460 -0.019 0.000 0.988 306 Y HN -0.111 nan 8.280 nan 0.000 0.518 307 V N -1.094 118.895 119.914 0.125 0.000 2.332 307 V HA -0.312 3.808 4.120 0.000 0.000 0.248 307 V C 2.556 178.670 176.094 0.033 0.000 1.055 307 V CA 2.142 64.477 62.300 0.057 0.000 1.038 307 V CB -0.952 30.887 31.823 0.027 0.000 0.651 307 V HN 0.423 nan 8.190 nan 0.000 0.450 308 S N -0.528 115.181 115.700 0.015 0.000 2.356 308 S HA -0.201 4.269 4.470 0.000 0.000 0.223 308 S C 2.163 176.770 174.600 0.011 0.000 1.032 308 S CA 1.668 59.868 58.200 -0.001 0.000 1.005 308 S CB -0.361 62.825 63.200 -0.023 0.000 0.867 308 S HN 0.629 nan 8.310 nan 0.000 0.449 309 A N 1.568 124.404 122.820 0.027 0.000 1.865 309 A HA -0.030 4.290 4.320 0.000 0.000 0.217 309 A C 2.195 179.809 177.584 0.050 0.000 1.191 309 A CA 1.708 53.773 52.037 0.046 0.000 0.623 309 A CB -1.000 18.057 19.000 0.094 0.000 0.826 309 A HN 0.576 nan 8.150 nan 0.000 0.444 310 L N -0.713 120.547 121.223 0.061 0.000 2.079 310 L HA -0.207 4.133 4.340 0.000 0.000 0.210 310 L C 2.433 179.316 176.870 0.022 0.000 1.081 310 L CA 1.647 56.512 54.840 0.042 0.000 0.752 310 L CB -0.477 41.604 42.059 0.036 0.000 0.896 310 L HN 0.336 nan 8.230 nan 0.000 0.433 311 K N 0.076 120.485 120.400 0.015 0.000 2.442 311 K HA -0.111 4.209 4.320 0.000 0.000 0.198 311 K C 1.851 178.454 176.600 0.006 0.000 1.044 311 K CA 0.929 57.218 56.287 0.004 0.000 0.948 311 K CB -0.028 32.472 32.500 -0.000 0.000 0.762 311 K HN 0.374 nan 8.250 nan 0.000 0.472 312 L N 0.029 121.259 121.223 0.012 0.000 2.357 312 L HA 0.054 4.394 4.340 0.000 0.000 0.211 312 L C 0.458 177.337 176.870 0.014 0.000 1.075 312 L CA -0.282 54.564 54.840 0.011 0.000 0.830 312 L CB -0.011 42.055 42.059 0.011 0.000 0.996 312 L HN 0.004 nan 8.230 nan 0.000 0.467 313 L N 1.048 122.283 121.223 0.020 0.000 2.483 313 L HA 0.203 4.543 4.340 0.000 0.000 0.276 313 L C 0.979 177.861 176.870 0.020 0.000 1.213 313 L CA 0.864 55.718 54.840 0.023 0.000 0.843 313 L CB 0.115 42.193 42.059 0.032 0.000 1.107 313 L HN 0.126 nan 8.230 nan 0.000 0.487 321 K N 5.428 125.514 120.400 -0.524 0.000 2.293 321 K HA 0.632 4.952 4.320 0.000 0.000 0.267 321 K C -2.665 173.546 176.600 -0.647 0.000 1.010 321 K CA -1.334 54.707 56.287 -0.409 0.000 0.875 321 K CB 1.028 33.350 32.500 -0.296 0.000 1.106 321 K HN 0.148 nan 8.250 nan 0.000 0.450 322 P HA 0.157 nan 4.420 nan 0.000 0.261 322 P C -0.132 177.100 177.300 -0.114 0.000 1.183 322 P CA 0.171 63.255 63.100 -0.027 0.000 0.761 322 P CB 0.598 32.352 31.700 0.090 0.000 0.785 323 K N 2.133 122.491 120.400 -0.069 0.000 2.110 323 K HA 0.532 4.852 4.320 0.000 0.000 0.263 323 K C -0.491 176.100 176.600 -0.015 0.000 0.975 323 K CA -0.635 55.611 56.287 -0.068 0.000 0.895 323 K CB 0.875 33.337 32.500 -0.062 0.000 1.060 323 K HN 0.328 nan 8.250 nan 0.000 0.448 324 V N 3.810 123.714 119.914 -0.017 0.000 2.313 324 V HA 0.465 4.585 4.120 0.000 0.000 0.278 324 V C 0.147 176.239 176.094 -0.003 0.000 1.017 324 V CA -0.649 61.646 62.300 -0.008 0.000 0.823 324 V CB -0.227 31.618 31.823 0.036 0.000 1.010 324 V HN 0.838 nan 8.190 nan 0.000 0.443 325 I N 1.927 122.488 120.570 -0.015 0.000 2.863 325 I HA 0.773 4.943 4.170 0.000 0.000 0.311 325 I C -0.251 175.854 176.117 -0.020 0.000 1.026 325 I CA -1.165 60.131 61.300 -0.006 0.000 1.077 325 I CB 2.026 40.032 38.000 0.009 0.000 1.262 325 I HN 0.351 nan 8.210 nan 0.000 0.461 326 R N 3.798 124.292 120.500 -0.010 0.000 2.445 326 R HA 0.730 5.070 4.340 0.000 0.000 0.308 326 R C -0.686 175.600 176.300 -0.023 0.000 0.961 326 R CA -0.636 55.453 56.100 -0.019 0.000 0.862 326 R CB 2.093 32.389 30.300 -0.005 0.000 1.144 326 R HN 0.765 nan 8.270 nan 0.000 0.447 327 I N -2.181 118.361 120.570 -0.046 0.000 3.145 327 I HA 0.708 4.878 4.170 0.000 0.000 0.313 327 I C -0.846 175.243 176.117 -0.047 0.000 1.122 327 I CA -0.839 60.437 61.300 -0.040 0.000 0.987 327 I CB 2.598 40.566 38.000 -0.054 0.000 1.236 327 I HN 0.458 nan 8.210 nan 0.000 0.453 328 S N 1.640 117.306 115.700 -0.057 0.000 2.689 328 S HA 0.680 5.150 4.470 0.000 0.000 0.274 328 S C 0.163 174.669 174.600 -0.157 0.000 1.176 328 S CA 0.036 58.193 58.200 -0.072 0.000 1.014 328 S CB 1.657 64.824 63.200 -0.054 0.000 1.071 328 S HN 1.023 nan 8.310 nan 0.000 0.478 329 A N 4.670 127.412 122.820 -0.130 0.000 2.119 329 A HA 0.155 4.475 4.320 0.000 0.000 0.216 329 A C 1.979 179.459 177.584 -0.174 0.000 1.152 329 A CA 0.717 52.604 52.037 -0.250 0.000 0.708 329 A CB -0.261 18.734 19.000 -0.008 0.000 0.805 329 A HN 0.822 nan 8.150 nan 0.000 0.460 330 R N 0.183 120.638 120.500 -0.075 0.000 2.062 330 R HA -0.093 4.247 4.340 0.000 0.000 0.229 330 R C 2.407 178.698 176.300 -0.014 0.000 1.128 330 R CA 1.807 57.898 56.100 -0.015 0.000 0.960 330 R CB -0.112 30.185 30.300 -0.005 0.000 0.855 330 R HN 0.628 nan 8.270 nan 0.000 0.432 331 S N -2.030 113.642 115.700 -0.046 0.000 2.486 331 S HA 0.171 4.641 4.470 0.000 0.000 0.220 331 S C 1.385 175.963 174.600 -0.037 0.000 1.011 331 S CA 0.495 58.683 58.200 -0.019 0.000 0.921 331 S CB 1.013 64.206 63.200 -0.011 0.000 0.785 331 S HN 0.561 nan 8.310 nan 0.000 0.517 332 G N 0.362 109.044 108.800 -0.197 0.000 2.217 332 G HA2 -0.163 3.797 3.960 0.000 0.000 0.246 332 G HA3 -0.163 3.797 3.960 0.000 0.000 0.246 332 G C 0.149 174.984 174.900 -0.109 0.000 0.990 332 G CA 0.453 45.383 45.100 -0.283 0.000 0.627 332 G HN 1.196 nan 8.290 nan 0.000 0.522 333 E N 0.544 120.711 120.200 -0.056 0.000 2.465 333 E HA 0.516 4.866 4.350 0.000 0.000 0.260 333 E C 2.219 178.824 176.600 0.007 0.000 0.980 333 E CA 1.236 57.633 56.400 -0.005 0.000 0.927 333 E CB -0.458 29.243 29.700 0.000 0.000 0.934 333 E HN 2.280 nan 8.360 nan 0.000 0.459 334 G N 1.601 110.431 108.800 0.049 0.000 2.220 334 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 334 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 334 G C 1.349 176.328 174.900 0.132 0.000 0.977 334 G CA 0.696 45.841 45.100 0.075 0.000 0.634 334 G HN 0.820 nan 8.290 nan 0.000 0.539 335 I N 0.709 121.369 120.570 0.150 0.000 2.226 335 I HA -0.144 4.026 4.170 0.000 0.000 0.245 335 I C 2.761 179.107 176.117 0.381 0.000 1.100 335 I CA 1.797 63.265 61.300 0.280 0.000 1.374 335 I CB -0.510 37.629 38.000 0.232 0.000 1.057 335 I HN 0.268 nan 8.210 nan 0.000 0.413 336 S N 0.400 116.286 115.700 0.309 0.000 2.368 336 S HA -0.171 4.299 4.470 0.000 0.000 0.224 336 S C 2.330 177.115 174.600 0.309 0.000 1.029 336 S CA 1.581 59.976 58.200 0.325 0.000 0.988 336 S CB -0.330 63.013 63.200 0.239 0.000 0.838 336 S HN 0.621 nan 8.310 nan 0.000 0.462 337 E N 1.123 121.460 120.200 0.229 0.000 2.150 337 E HA -0.046 4.304 4.350 0.000 0.000 0.193 337 E C 1.722 178.450 176.600 0.213 0.000 0.985 337 E CA 1.344 57.854 56.400 0.184 0.000 0.814 337 E CB -0.669 29.108 29.700 0.128 0.000 0.752 337 E HN 0.637 nan 8.360 nan 0.000 0.466 338 M N -1.211 118.546 119.600 0.262 0.000 2.077 338 M HA -0.030 4.450 4.480 0.000 0.000 0.261 338 M C 2.424 178.974 176.300 0.417 0.000 1.070 338 M CA 2.036 57.503 55.300 0.278 0.000 1.125 338 M CB -0.202 32.551 32.600 0.255 0.000 1.339 338 M HN 0.681 nan 8.290 nan 0.000 0.409 339 W N 1.613 123.117 121.300 0.340 0.000 2.325 339 W HA -0.267 4.393 4.660 0.000 0.000 0.299 339 W C 1.227 177.906 176.519 0.266 0.000 1.215 339 W CA 1.555 59.131 57.345 0.385 0.000 1.244 339 W CB -0.233 29.451 29.460 0.373 0.000 1.140 339 W HN 0.358 nan 8.180 nan 0.000 0.523 340 D N 0.398 120.881 120.400 0.139 0.000 2.123 340 D HA -0.164 4.476 4.640 0.000 0.000 0.200 340 D C 2.021 178.339 176.300 0.029 0.000 0.976 340 D CA 1.263 55.255 54.000 -0.012 0.000 0.831 340 D CB -0.351 40.491 40.800 0.069 0.000 0.974 340 D HN 0.099 nan 8.370 nan 0.000 0.469 341 K N 0.503 120.994 120.400 0.150 0.000 2.211 341 K HA 0.001 4.321 4.320 0.000 0.000 0.203 341 K C 2.137 178.876 176.600 0.232 0.000 1.050 341 K CA 0.422 56.869 56.287 0.266 0.000 0.945 341 K CB -0.384 32.314 32.500 0.331 0.000 0.732 341 K HN 0.296 nan 8.250 nan 0.000 0.451 342 M N 0.720 120.404 119.600 0.140 0.000 2.099 342 M HA -0.125 4.355 4.480 0.000 0.000 0.262 342 M C 2.023 178.299 176.300 -0.040 0.000 1.067 342 M CA 1.622 57.010 55.300 0.146 0.000 1.124 342 M CB -0.251 32.574 32.600 0.376 0.000 1.353 342 M HN 0.024 nan 8.290 nan 0.000 0.410 343 K N 0.129 120.315 120.400 -0.356 0.000 2.147 343 K HA -0.152 4.168 4.320 0.000 0.000 0.205 343 K C 1.404 177.856 176.600 -0.245 0.000 1.049 343 K CA 1.150 57.165 56.287 -0.454 0.000 0.936 343 K CB -0.192 31.967 32.500 -0.568 0.000 0.722 343 K HN 0.305 nan 8.250 nan 0.000 0.446 344 D N 0.425 120.772 120.400 -0.087 0.000 2.117 344 D HA -0.145 4.495 4.640 0.000 0.000 0.198 344 D C 1.601 177.870 176.300 -0.051 0.000 0.982 344 D CA 0.800 54.811 54.000 0.019 0.000 0.828 344 D CB -0.272 40.660 40.800 0.218 0.000 0.967 344 D HN 0.087 nan 8.370 nan 0.000 0.464 345 F N 1.648 121.352 119.950 -0.409 0.000 2.069 345 F HA -0.218 4.309 4.527 0.000 0.000 0.298 345 F C 2.474 177.985 175.800 -0.481 0.000 1.113 345 F CA 1.695 59.185 58.000 -0.850 0.000 1.214 345 F CB -0.207 38.080 39.000 -1.189 0.000 0.978 345 F HN -0.120 nan 8.300 nan 0.000 0.474 346 Q N 0.255 119.878 119.800 -0.294 0.000 2.045 346 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 346 Q C 1.872 177.644 176.000 -0.381 0.000 0.991 346 Q CA 2.340 57.852 55.803 -0.486 0.000 0.851 346 Q CB -0.355 27.846 28.738 -0.895 0.000 0.911 346 Q HN 0.430 nan 8.270 nan 0.000 0.418 347 D N 0.355 120.580 120.400 -0.292 0.000 2.104 347 D HA -0.175 4.465 4.640 0.000 0.000 0.194 347 D C 1.911 178.103 176.300 -0.179 0.000 0.994 347 D CA 0.814 54.696 54.000 -0.196 0.000 0.830 347 D CB -0.357 40.361 40.800 -0.136 0.000 0.959 347 D HN 0.211 nan 8.370 nan 0.000 0.452 348 L N 0.517 121.622 121.223 -0.196 0.000 2.012 348 L HA -0.152 4.188 4.340 0.000 0.000 0.210 348 L C 2.126 178.853 176.870 -0.239 0.000 1.073 348 L CA 1.563 56.300 54.840 -0.171 0.000 0.748 348 L CB -0.470 41.522 42.059 -0.112 0.000 0.891 348 L HN -0.043 nan 8.230 nan 0.000 0.431 349 M N -1.310 118.043 119.600 -0.411 0.000 2.159 349 M HA -0.175 4.305 4.480 0.000 0.000 0.263 349 M C 2.327 178.501 176.300 -0.210 0.000 1.063 349 M CA 1.609 56.683 55.300 -0.377 0.000 1.110 349 M CB -1.200 31.052 32.600 -0.580 0.000 1.374 349 M HN 0.293 nan 8.290 nan 0.000 0.411 350 L N -0.183 120.925 121.223 -0.191 0.000 2.007 350 L HA -0.114 4.226 4.340 0.000 0.000 0.205 350 L C 2.847 179.662 176.870 -0.092 0.000 1.073 350 L CA 1.171 55.938 54.840 -0.122 0.000 0.744 350 L CB -1.045 40.943 42.059 -0.118 0.000 0.898 350 L HN 0.249 nan 8.230 nan 0.000 0.435 351 A N 0.405 123.169 122.820 -0.093 0.000 1.903 351 A HA -0.287 4.033 4.320 0.000 0.000 0.219 351 A C 2.483 180.034 177.584 -0.055 0.000 1.191 351 A CA 2.563 54.561 52.037 -0.065 0.000 0.638 351 A CB -0.969 17.994 19.000 -0.061 0.000 0.823 351 A HN 0.557 nan 8.150 nan 0.000 0.451 352 S N -1.979 113.681 115.700 -0.067 0.000 2.481 352 S HA 0.300 4.770 4.470 0.000 0.000 0.231 352 S C 1.614 176.188 174.600 -0.042 0.000 0.996 352 S CA 1.277 59.447 58.200 -0.051 0.000 0.942 352 S CB -0.480 62.686 63.200 -0.056 0.000 0.768 352 S HN 2.085 nan 8.310 nan 0.000 0.520 353 G N 0.140 108.910 108.800 -0.050 0.000 2.179 353 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 353 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 353 G C 0.651 175.532 174.900 -0.031 0.000 0.977 353 G CA 0.530 45.610 45.100 -0.034 0.000 0.641 353 G HN 0.519 nan 8.290 nan 0.000 0.533 354 E N -0.710 119.461 120.200 -0.049 0.000 2.204 354 E HA 0.091 4.441 4.350 0.000 0.000 0.194 354 E C 2.632 179.214 176.600 -0.031 0.000 0.989 354 E CA 1.210 57.585 56.400 -0.041 0.000 0.824 354 E CB -0.053 29.610 29.700 -0.061 0.000 0.756 354 E HN 0.704 nan 8.360 nan 0.000 0.477 355 L N 0.964 122.157 121.223 -0.050 0.000 2.027 355 L HA -0.176 4.164 4.340 0.000 0.000 0.206 355 L C 2.764 179.649 176.870 0.026 0.000 1.074 355 L CA 2.206 57.040 54.840 -0.011 0.000 0.745 355 L CB -0.574 41.464 42.059 -0.035 0.000 0.898 355 L HN 0.460 nan 8.230 nan 0.000 0.433 356 T N -2.666 111.897 114.554 0.015 0.000 2.821 356 T HA -0.076 4.274 4.350 0.000 0.000 0.267 356 T C 1.879 176.600 174.700 0.035 0.000 1.046 356 T CA 0.843 62.962 62.100 0.031 0.000 1.139 356 T CB -0.727 68.155 68.868 0.023 0.000 0.871 356 T HN 0.392 nan 8.240 nan 0.000 0.454 357 A N 2.099 124.933 122.820 0.024 0.000 1.902 357 A HA -0.064 4.256 4.320 0.000 0.000 0.217 357 A C 2.408 180.015 177.584 0.039 0.000 1.181 357 A CA 1.961 54.014 52.037 0.027 0.000 0.623 357 A CB -0.756 18.254 19.000 0.017 0.000 0.818 357 A HN 0.580 nan 8.150 nan 0.000 0.443 358 K N -0.545 119.882 120.400 0.044 0.000 2.026 358 K HA -0.137 4.183 4.320 0.000 0.000 0.208 358 K C 2.338 178.979 176.600 0.069 0.000 1.048 358 K CA 1.380 57.702 56.287 0.058 0.000 0.929 358 K CB -0.173 32.370 32.500 0.071 0.000 0.713 358 K HN 0.438 nan 8.250 nan 0.000 0.439 359 R N 0.110 120.656 120.500 0.077 0.000 2.081 359 R HA -0.073 4.267 4.340 0.000 0.000 0.235 359 R C 2.517 178.875 176.300 0.097 0.000 1.131 359 R CA 1.434 57.590 56.100 0.093 0.000 0.960 359 R CB -0.229 30.133 30.300 0.104 0.000 0.856 359 R HN 0.179 nan 8.270 nan 0.000 0.436 360 R N 0.794 121.342 120.500 0.079 0.000 2.083 360 R HA -0.188 4.152 4.340 0.000 0.000 0.237 360 R C 2.330 178.675 176.300 0.075 0.000 1.137 360 R CA 1.695 57.839 56.100 0.073 0.000 0.951 360 R CB -0.230 30.101 30.300 0.052 0.000 0.851 360 R HN 0.158 nan 8.270 nan 0.000 0.434 361 K N 0.971 121.411 120.400 0.066 0.000 2.026 361 K HA -0.216 4.104 4.320 0.000 0.000 0.208 361 K C 2.083 178.734 176.600 0.085 0.000 1.048 361 K CA 1.626 57.951 56.287 0.063 0.000 0.929 361 K CB 0.045 32.574 32.500 0.048 0.000 0.713 361 K HN 0.172 nan 8.250 nan 0.000 0.439 362 Q N 0.186 120.042 119.800 0.094 0.000 2.084 362 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 362 Q C 2.264 178.377 176.000 0.188 0.000 0.978 362 Q CA 1.885 57.754 55.803 0.110 0.000 0.844 362 Q CB 0.027 28.816 28.738 0.086 0.000 0.898 362 Q HN 0.437 nan 8.270 nan 0.000 0.426 363 Q N 0.291 120.213 119.800 0.203 0.000 2.079 363 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 363 Q C 1.925 178.047 176.000 0.205 0.000 0.974 363 Q CA 1.112 57.074 55.803 0.265 0.000 0.840 363 Q CB 0.084 28.935 28.738 0.188 0.000 0.898 363 Q HN 0.225 nan 8.270 nan 0.000 0.430 364 K N -0.069 120.419 120.400 0.148 0.000 2.026 364 K HA -0.127 4.193 4.320 0.000 0.000 0.208 364 K C 2.094 178.809 176.600 0.192 0.000 1.048 364 K CA 1.407 57.772 56.287 0.131 0.000 0.929 364 K CB -0.145 32.405 32.500 0.083 0.000 0.713 364 K HN 0.049 nan 8.250 nan 0.000 0.439 365 V N 0.357 120.389 119.914 0.197 0.000 2.343 365 V HA -0.234 3.886 4.120 0.000 0.000 0.247 365 V C 1.978 178.247 176.094 0.293 0.000 1.051 365 V CA 1.673 64.112 62.300 0.231 0.000 1.036 365 V CB -0.536 31.387 31.823 0.165 0.000 0.654 365 V HN 0.486 nan 8.190 nan 0.000 0.451 366 W N 0.337 121.676 121.300 0.064 0.000 2.379 366 W HA -0.144 4.516 4.660 0.000 0.000 0.307 366 W C 2.361 178.892 176.519 0.020 0.000 1.200 366 W CA 1.542 58.904 57.345 0.029 0.000 1.297 366 W CB -0.471 28.999 29.460 0.016 0.000 1.140 366 W HN 0.125 nan 8.180 nan 0.000 0.507 367 M N -0.491 119.094 119.600 -0.026 0.000 2.117 367 M HA -0.223 4.257 4.480 0.000 0.000 0.262 367 M C 2.097 178.371 176.300 -0.044 0.000 1.065 367 M CA 1.534 56.725 55.300 -0.181 0.000 1.114 367 M CB -2.164 30.365 32.600 -0.118 0.000 1.361 367 M HN 0.385 nan 8.290 nan 0.000 0.408 368 W N 1.994 123.266 121.300 -0.047 0.000 2.358 368 W HA -0.228 4.432 4.660 0.000 0.000 0.303 368 W C 1.487 177.990 176.519 -0.027 0.000 1.208 368 W CA 1.366 58.690 57.345 -0.035 0.000 1.274 368 W CB -0.382 29.070 29.460 -0.014 0.000 1.138 368 W HN 0.305 nan 8.180 nan 0.000 0.515 369 N N 1.008 119.549 118.700 -0.265 0.000 2.166 369 N HA -0.165 4.575 4.740 0.000 0.000 0.186 369 N C 1.914 177.239 175.510 -0.309 0.000 1.019 369 N CA 1.709 54.579 53.050 -0.300 0.000 0.856 369 N CB -1.013 37.461 38.487 -0.021 0.000 0.993 369 N HN 0.274 nan 8.380 nan 0.000 0.426 370 L N 0.367 121.446 121.223 -0.240 0.000 2.056 370 L HA -0.059 4.281 4.340 0.000 0.000 0.207 370 L C 2.045 178.733 176.870 -0.303 0.000 1.078 370 L CA 0.853 55.555 54.840 -0.230 0.000 0.749 370 L CB -0.351 41.552 42.059 -0.260 0.000 0.901 370 L HN 0.086 nan 8.230 nan 0.000 0.433 371 I N -0.047 120.297 120.570 -0.376 0.000 2.202 371 I HA -0.328 3.842 4.170 0.000 0.000 0.242 371 I C 2.792 178.566 176.117 -0.572 0.000 1.091 371 I CA 1.548 62.613 61.300 -0.391 0.000 1.368 371 I CB -0.409 37.447 38.000 -0.240 0.000 1.058 371 I HN 0.383 nan 8.210 nan 0.000 0.410 372 Q N 1.122 120.328 119.800 -0.990 0.000 2.170 372 Q HA -0.269 4.071 4.340 0.000 0.000 0.203 372 Q C 2.007 177.735 176.000 -0.453 0.000 0.976 372 Q CA 1.815 57.111 55.803 -0.845 0.000 0.858 372 Q CB -0.526 27.568 28.738 -1.074 0.000 0.907 372 Q HN 0.560 nan 8.270 nan 0.000 0.433 373 E N 0.430 120.404 120.200 -0.376 0.000 2.110 373 E HA -0.151 4.199 4.350 0.000 0.000 0.193 373 E C 1.684 178.138 176.600 -0.243 0.000 0.988 373 E CA 1.316 57.573 56.400 -0.238 0.000 0.804 373 E CB 0.037 29.630 29.700 -0.179 0.000 0.745 373 E HN 0.429 nan 8.360 nan 0.000 0.458 374 S N -0.405 115.104 115.700 -0.318 0.000 2.395 374 S HA -0.077 4.393 4.470 0.000 0.000 0.225 374 S C 1.952 176.204 174.600 -0.579 0.000 1.027 374 S CA 0.683 58.601 58.200 -0.470 0.000 0.965 374 S CB 0.089 63.038 63.200 -0.419 0.000 0.812 374 S HN 0.132 nan 8.310 nan 0.000 0.482 375 V N 2.317 122.012 119.914 -0.365 0.000 2.255 375 V HA -0.183 3.937 4.120 0.000 0.000 0.247 375 V C 2.148 178.157 176.094 -0.143 0.000 1.051 375 V CA 1.675 63.834 62.300 -0.236 0.000 1.018 375 V CB -0.715 30.981 31.823 -0.212 0.000 0.641 375 V HN 0.424 nan 8.190 nan 0.000 0.445 376 L N -0.401 120.736 121.223 -0.143 0.000 2.083 376 L HA -0.182 4.158 4.340 0.000 0.000 0.209 376 L C 2.521 179.425 176.870 0.057 0.000 1.083 376 L CA 1.603 56.429 54.840 -0.024 0.000 0.752 376 L CB -0.680 41.349 42.059 -0.051 0.000 0.899 376 L HN 0.387 nan 8.230 nan 0.000 0.433 377 E N -0.901 119.293 120.200 -0.010 0.000 2.047 377 E HA -0.207 4.143 4.350 0.000 0.000 0.191 377 E C 2.206 178.937 176.600 0.219 0.000 0.987 377 E CA 1.147 57.596 56.400 0.081 0.000 0.799 377 E CB -0.144 29.597 29.700 0.068 0.000 0.752 377 E HN 0.493 nan 8.360 nan 0.000 0.449 378 H N -0.374 118.748 119.070 0.087 0.000 2.353 378 H HA -0.121 4.435 4.556 0.000 0.000 0.300 378 H C 1.779 177.226 175.328 0.198 0.000 1.090 378 H CA 1.095 57.223 56.048 0.132 0.000 1.327 378 H CB -0.599 29.235 29.762 0.119 0.000 1.383 378 H HN 0.157 nan 8.280 nan 0.000 0.508 379 F N 2.247 122.254 119.950 0.094 0.000 2.039 379 F HA -0.164 4.363 4.527 0.000 0.000 0.294 379 F C 2.707 178.573 175.800 0.111 0.000 1.130 379 F CA 1.779 59.762 58.000 -0.028 0.000 1.189 379 F CB -0.181 38.680 39.000 -0.231 0.000 0.983 379 F HN 0.081 nan 8.300 nan 0.000 0.471 380 R N -0.066 120.523 120.500 0.149 0.000 2.241 380 R HA -0.116 4.224 4.340 0.000 0.000 0.224 380 R C 1.420 177.738 176.300 0.031 0.000 1.101 380 R CA 1.764 57.896 56.100 0.055 0.000 0.995 380 R CB -1.274 29.102 30.300 0.127 0.000 0.870 380 R HN 0.471 nan 8.270 nan 0.000 0.463 381 T N -3.317 111.285 114.554 0.081 0.000 3.022 381 T HA -0.011 4.339 4.350 0.000 0.000 0.250 381 T C 0.665 175.405 174.700 0.067 0.000 1.060 381 T CA -0.363 61.779 62.100 0.070 0.000 1.013 381 T CB -0.325 68.595 68.868 0.087 0.000 0.982 381 T HN 0.334 nan 8.240 nan 0.000 0.508 382 H N 3.838 122.910 119.070 0.004 0.000 3.070 382 H HA 0.070 4.626 4.556 0.000 0.000 0.313 382 H C -1.330 173.965 175.328 -0.054 0.000 0.997 382 H CA -1.178 54.872 56.048 0.004 0.000 1.438 382 H CB 1.390 31.225 29.762 0.122 0.000 1.455 382 H HN 0.075 nan 8.280 nan 0.000 0.575 383 P HA -0.197 nan 4.420 nan 0.000 0.216 383 P C 1.354 178.504 177.300 -0.250 0.000 1.150 383 P CA 2.125 65.034 63.100 -0.319 0.000 0.843 383 P CB -0.012 31.502 31.700 -0.310 0.000 0.787 384 T N -2.644 111.714 114.554 -0.327 0.000 2.867 384 T HA -0.047 4.303 4.350 0.000 0.000 0.268 384 T C 1.991 176.665 174.700 -0.043 0.000 1.057 384 T CA 1.031 63.065 62.100 -0.111 0.000 1.136 384 T CB -1.368 67.476 68.868 -0.040 0.000 0.874 384 T HN -0.088 nan 8.240 nan 0.000 0.466 385 V N 1.273 121.170 119.914 -0.028 0.000 2.283 385 V HA -0.021 4.099 4.120 0.000 0.000 0.243 385 V C 2.984 179.034 176.094 -0.074 0.000 1.039 385 V CA 1.585 63.813 62.300 -0.121 0.000 1.016 385 V CB -0.704 30.879 31.823 -0.399 0.000 0.650 385 V HN 0.345 nan 8.190 nan 0.000 0.449 386 R N -0.106 120.354 120.500 -0.066 0.000 2.094 386 R HA -0.235 4.105 4.340 0.000 0.000 0.239 386 R C 2.519 178.813 176.300 -0.010 0.000 1.137 386 R CA 2.112 58.192 56.100 -0.033 0.000 0.943 386 R CB -0.394 29.883 30.300 -0.039 0.000 0.850 386 R HN 0.564 nan 8.270 nan 0.000 0.433 387 E N -0.062 120.128 120.200 -0.016 0.000 2.085 387 E HA -0.238 4.112 4.350 0.000 0.000 0.194 387 E C 1.698 178.323 176.600 0.042 0.000 0.994 387 E CA 1.318 57.721 56.400 0.005 0.000 0.801 387 E CB 0.180 29.874 29.700 -0.009 0.000 0.743 387 E HN 0.367 nan 8.360 nan 0.000 0.453 388 Q N -0.076 119.766 119.800 0.070 0.000 2.269 388 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 388 Q C 2.420 178.498 176.000 0.129 0.000 0.946 388 Q CA 0.232 56.121 55.803 0.144 0.000 0.877 388 Q CB -0.057 28.840 28.738 0.265 0.000 0.963 388 Q HN 0.415 nan 8.270 nan 0.000 0.472 389 I N 1.598 122.223 120.570 0.091 0.000 2.113 389 I HA -0.301 3.869 4.170 0.000 0.000 0.242 389 I C -0.690 175.468 176.117 0.068 0.000 1.064 389 I CA 1.644 62.994 61.300 0.084 0.000 1.320 389 I CB -1.542 36.496 38.000 0.064 0.000 1.028 389 I HN 0.155 nan 8.210 nan 0.000 0.406 390 P HA -0.202 nan 4.420 nan 0.000 0.214 390 P C 1.841 179.162 177.300 0.035 0.000 1.163 390 P CA 1.234 64.356 63.100 0.037 0.000 0.883 390 P CB -0.054 31.663 31.700 0.028 0.000 0.788 391 L N -1.100 120.144 121.223 0.036 0.000 2.079 391 L HA -0.148 4.192 4.340 0.000 0.000 0.210 391 L C 2.185 179.064 176.870 0.015 0.000 1.081 391 L CA 1.790 56.642 54.840 0.020 0.000 0.752 391 L CB -1.373 40.697 42.059 0.018 0.000 0.896 391 L HN -0.102 nan 8.230 nan 0.000 0.433 392 L N -1.219 120.029 121.223 0.042 0.000 2.131 392 L HA -0.129 4.211 4.340 0.000 0.000 0.206 392 L C 2.417 179.311 176.870 0.040 0.000 1.087 392 L CA 0.891 55.756 54.840 0.042 0.000 0.767 392 L CB -0.433 41.692 42.059 0.109 0.000 0.917 392 L HN 0.289 nan 8.230 nan 0.000 0.441 393 E N -0.128 120.100 120.200 0.046 0.000 2.110 393 E HA -0.280 4.071 4.350 0.000 0.000 0.193 393 E C 2.505 179.120 176.600 0.024 0.000 0.988 393 E CA 1.454 57.878 56.400 0.039 0.000 0.804 393 E CB -0.131 29.593 29.700 0.039 0.000 0.745 393 E HN 0.603 nan 8.360 nan 0.000 0.458 394 Q N 1.835 121.646 119.800 0.017 0.000 2.020 394 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 394 Q C 1.993 177.994 176.000 0.002 0.000 0.982 394 Q CA 1.505 57.313 55.803 0.009 0.000 0.838 394 Q CB -0.634 28.107 28.738 0.005 0.000 0.899 394 Q HN 0.009 nan 8.270 nan 0.000 0.423 395 K N 0.136 120.533 120.400 -0.005 0.000 2.113 395 K HA -0.085 4.235 4.320 0.000 0.000 0.208 395 K C 2.178 178.775 176.600 -0.006 0.000 1.047 395 K CA 1.446 57.724 56.287 -0.016 0.000 0.928 395 K CB -0.777 31.699 32.500 -0.039 0.000 0.716 395 K HN 0.409 nan 8.250 nan 0.000 0.446 396 V N 1.583 121.501 119.914 0.006 0.000 2.270 396 V HA -0.219 3.901 4.120 0.000 0.000 0.245 396 V C 2.438 178.538 176.094 0.010 0.000 1.043 396 V CA 1.433 63.741 62.300 0.013 0.000 1.014 396 V CB -0.493 31.345 31.823 0.025 0.000 0.645 396 V HN 0.154 nan 8.190 nan 0.000 0.447 397 L N -0.544 120.685 121.223 0.011 0.000 2.083 397 L HA -0.097 4.243 4.340 0.000 0.000 0.209 397 L C 2.022 178.895 176.870 0.005 0.000 1.083 397 L CA 1.793 56.639 54.840 0.009 0.000 0.752 397 L CB -0.338 41.728 42.059 0.011 0.000 0.899 397 L HN 0.195 nan 8.230 nan 0.000 0.433 398 I N 0.374 120.946 120.570 0.003 0.000 3.291 398 I HA 0.073 4.243 4.170 0.000 0.000 0.279 398 I C 1.696 177.812 176.117 -0.001 0.000 1.294 398 I CA 0.995 62.295 61.300 -0.000 0.000 1.428 398 I CB -0.743 37.255 38.000 -0.003 0.000 1.070 398 I HN 0.442 nan 8.210 nan 0.000 0.478 399 G N 0.168 108.969 108.800 0.000 0.000 2.143 399 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 399 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 399 G C 1.211 176.109 174.900 -0.003 0.000 0.991 399 G CA 0.470 45.571 45.100 0.000 0.000 0.689 399 G HN 0.554 nan 8.290 nan 0.000 0.522 400 A N -1.496 121.320 122.820 -0.007 0.000 2.169 400 A HA 0.664 4.984 4.320 0.000 0.000 0.212 400 A C 0.750 178.324 177.584 -0.016 0.000 1.153 400 A CA 1.576 53.604 52.037 -0.014 0.000 0.756 400 A CB 0.247 19.234 19.000 -0.021 0.000 0.813 400 A HN 1.321 nan 8.150 nan 0.000 0.471 401 L N -0.967 120.251 121.223 -0.009 0.000 2.556 401 L HA 0.433 4.773 4.340 0.000 0.000 0.257 401 L C -0.128 176.748 176.870 0.009 0.000 0.955 401 L CA -0.133 54.704 54.840 -0.005 0.000 0.850 401 L CB 2.041 44.090 42.059 -0.016 0.000 1.398 401 L HN 0.131 nan 8.230 nan 0.000 0.412 402 S N 2.467 118.177 115.700 0.015 0.000 2.632 402 S HA 0.599 5.069 4.470 0.000 0.000 0.271 402 S C -2.170 172.450 174.600 0.032 0.000 1.260 402 S CA -1.011 57.201 58.200 0.021 0.000 1.010 402 S CB 1.157 64.369 63.200 0.020 0.000 0.965 402 S HN 0.591 nan 8.310 nan 0.000 0.534 403 P HA 0.018 nan 4.420 nan 0.000 0.216 403 P C 1.688 179.016 177.300 0.048 0.000 1.150 403 P CA 1.465 64.590 63.100 0.041 0.000 0.837 403 P CB -0.393 31.326 31.700 0.032 0.000 0.786 404 G N -0.232 108.590 108.800 0.038 0.000 2.421 404 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 404 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 404 G C 1.484 176.418 174.900 0.057 0.000 1.171 404 G CA 0.542 45.665 45.100 0.038 0.000 0.775 404 G HN 0.226 nan 8.290 nan 0.000 0.543 405 L N 0.623 121.881 121.223 0.060 0.000 2.109 405 L HA 0.040 4.380 4.340 0.000 0.000 0.207 405 L C 3.399 180.345 176.870 0.127 0.000 1.086 405 L CA 0.837 55.725 54.840 0.080 0.000 0.760 405 L CB -0.332 41.759 42.059 0.054 0.000 0.910 405 L HN 0.294 nan 8.230 nan 0.000 0.437 406 A N 0.169 123.058 122.820 0.115 0.000 1.883 406 A HA -0.231 4.089 4.320 0.000 0.000 0.217 406 A C 2.529 180.247 177.584 0.224 0.000 1.186 406 A CA 1.927 54.065 52.037 0.167 0.000 0.624 406 A CB -0.786 18.285 19.000 0.118 0.000 0.822 406 A HN 0.404 nan 8.150 nan 0.000 0.444 407 A N -0.184 122.724 122.820 0.146 0.000 1.877 407 A HA -0.191 4.129 4.320 0.000 0.000 0.216 407 A C 1.821 179.480 177.584 0.125 0.000 1.186 407 A CA 1.926 54.035 52.037 0.119 0.000 0.620 407 A CB -0.631 18.397 19.000 0.047 0.000 0.822 407 A HN 0.462 nan 8.150 nan 0.000 0.443 408 D N -1.071 119.401 120.400 0.121 0.000 2.117 408 D HA -0.144 4.496 4.640 0.000 0.000 0.197 408 D C 1.626 178.018 176.300 0.154 0.000 0.987 408 D CA 1.383 55.451 54.000 0.114 0.000 0.829 408 D CB -0.469 40.393 40.800 0.103 0.000 0.961 408 D HN 0.461 nan 8.370 nan 0.000 0.460 409 F N 1.448 121.448 119.950 0.082 0.000 2.069 409 F HA -0.172 4.355 4.527 0.000 0.000 0.298 409 F C 2.196 178.076 175.800 0.133 0.000 1.113 409 F CA 1.280 59.334 58.000 0.091 0.000 1.214 409 F CB -0.523 38.520 39.000 0.072 0.000 0.978 409 F HN -0.108 nan 8.300 nan 0.000 0.474 410 L N -0.117 121.118 121.223 0.021 0.000 2.042 410 L HA -0.272 4.068 4.340 0.000 0.000 0.210 410 L C 2.570 179.554 176.870 0.191 0.000 1.076 410 L CA 1.482 56.354 54.840 0.053 0.000 0.749 410 L CB -0.814 41.452 42.059 0.345 0.000 0.893 410 L HN 0.275 nan 8.230 nan 0.000 0.432 411 L N -0.711 120.649 121.223 0.229 0.000 2.042 411 L HA -0.263 4.077 4.340 0.000 0.000 0.210 411 L C 2.910 179.879 176.870 0.165 0.000 1.076 411 L CA 1.293 56.264 54.840 0.217 0.000 0.749 411 L CB -0.586 41.511 42.059 0.063 0.000 0.893 411 L HN 0.071 nan 8.230 nan 0.000 0.432 412 K N -0.332 120.094 120.400 0.044 0.000 2.026 412 K HA -0.072 4.248 4.320 0.000 0.000 0.208 412 K C 2.265 178.839 176.600 -0.043 0.000 1.048 412 K CA 1.059 57.348 56.287 0.003 0.000 0.929 412 K CB -1.026 31.464 32.500 -0.017 0.000 0.713 412 K HN 0.508 nan 8.250 nan 0.000 0.439 413 A N 0.339 123.048 122.820 -0.184 0.000 1.883 413 A HA -0.163 4.157 4.320 0.000 0.000 0.217 413 A C 2.040 179.626 177.584 0.005 0.000 1.186 413 A CA 2.011 53.937 52.037 -0.185 0.000 0.624 413 A CB -0.774 17.991 19.000 -0.391 0.000 0.822 413 A HN 0.500 nan 8.150 nan 0.000 0.444 414 F N 0.530 120.440 119.950 -0.066 0.000 2.102 414 F HA -0.158 4.369 4.527 0.000 0.000 0.298 414 F C 2.222 177.967 175.800 -0.090 0.000 1.105 414 F CA 2.255 60.199 58.000 -0.093 0.000 1.239 414 F CB -0.180 38.810 39.000 -0.015 0.000 0.991 414 F HN 0.113 nan 8.300 nan 0.000 0.474 415 K N 0.061 120.520 120.400 0.099 0.000 2.032 415 K HA -0.082 4.238 4.320 0.000 0.000 0.209 415 K C 1.057 177.621 176.600 -0.060 0.000 1.048 415 K CA 1.293 57.591 56.287 0.019 0.000 0.927 415 K CB -0.302 32.253 32.500 0.093 0.000 0.712 415 K HN 0.219 nan 8.250 nan 0.000 0.441 416 S N 0.000 115.679 115.700 -0.035 0.000 2.498 416 S HA 0.000 4.470 4.470 0.000 0.000 0.327 416 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 416 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517