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_D DATA FIRST_RESID 73 DATA SEQUENCE DHTEGLSDKE QRFVDKLYTG LIQGQRACLA EAITLVESTH SRKKELAQVL DATA SEQUENCE LQKVLLYHRE QEQSNKGKPL AFRVGLSGPP GAGKSTFIEY FGKMLTERGH DATA SEQUENCE KLSVLAVDPS XXXXXXXXXX XXXXXTELSR DMNAYIRPSP XXXXXXXXTR DATA SEQUENCE TTNEAILLCE GAGYDIILIE TVGVGQSEFA VADMVDMFVL LLPPAXXXXX DATA SEQUENCE XXIKRGIIEM ADLVAVTKSD GDLIVPARRI QAEYVSALKL LRKRSQVWKP DATA SEQUENCE KVIRISARSG EGISEMWDKM KDFQDLMLAS GELTAKRRKQ QKVWMWNLIQ DATA SEQUENCE ESVLEHFRTH PTVREQIPLL EQKVLIGALS PGLAADFLLK AFKS 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 73 D HA 0.000 nan 4.640 nan 0.000 0.175 73 D C 0.000 176.379 176.300 0.131 0.000 2.045 73 D CA 0.000 54.040 54.000 0.066 0.000 0.868 73 D CB 0.000 40.821 40.800 0.034 0.000 0.688 74 H N -0.919 118.153 119.070 0.003 0.000 2.521 74 H HA 0.159 4.715 4.556 -0.000 0.000 0.267 74 H C 1.372 176.705 175.328 0.009 0.000 0.963 74 H CA 1.221 57.272 56.048 0.005 0.000 1.175 74 H CB 0.998 30.763 29.762 0.005 0.000 1.450 74 H HN 0.728 nan 8.280 nan 0.000 0.472 75 T N 0.259 114.756 114.554 -0.094 0.000 2.905 75 T HA 0.050 4.400 4.350 -0.000 0.000 0.299 75 T C 1.430 176.179 174.700 0.081 0.000 1.024 75 T CA 0.689 62.797 62.100 0.014 0.000 1.151 75 T CB 1.029 69.897 68.868 0.000 0.000 0.987 75 T HN 0.551 nan 8.240 nan 0.000 0.535 76 E N 2.873 123.115 120.200 0.070 0.000 2.430 76 E HA -0.142 4.207 4.350 -0.000 0.000 0.243 76 E C 1.722 178.358 176.600 0.060 0.000 1.111 76 E CA 2.805 59.242 56.400 0.062 0.000 1.097 76 E CB -1.731 27.992 29.700 0.037 0.000 0.941 76 E HN 2.463 nan 8.360 nan 0.000 0.473 77 G N -1.971 106.862 108.800 0.055 0.000 2.416 77 G HA2 0.262 4.222 3.960 -0.000 0.000 0.203 77 G HA3 0.262 4.222 3.960 -0.000 0.000 0.203 77 G C -0.692 174.231 174.900 0.038 0.000 1.227 77 G CA -0.131 44.998 45.100 0.048 0.000 1.041 77 G HN 1.285 nan 8.290 nan 0.000 0.546 78 L N 0.523 121.767 121.223 0.034 0.000 2.431 78 L HA 0.712 5.052 4.340 -0.000 0.000 0.266 78 L C 0.982 177.871 176.870 0.031 0.000 0.978 78 L CA 0.214 55.076 54.840 0.037 0.000 0.822 78 L CB 1.996 44.081 42.059 0.042 0.000 1.310 78 L HN 1.493 nan 8.230 nan 0.000 0.409 79 S N 1.545 117.263 115.700 0.031 0.000 2.560 79 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 79 S C 0.733 175.352 174.600 0.031 0.000 1.327 79 S CA -0.121 58.094 58.200 0.025 0.000 1.055 79 S CB 0.415 63.626 63.200 0.018 0.000 0.868 79 S HN 0.674 nan 8.310 nan 0.000 0.506 80 D N 3.820 124.235 120.400 0.025 0.000 2.158 80 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 80 D C 2.252 178.577 176.300 0.041 0.000 0.995 80 D CA 2.070 56.087 54.000 0.028 0.000 0.846 80 D CB -0.697 40.115 40.800 0.019 0.000 0.941 80 D HN 0.826 nan 8.370 nan 0.000 0.456 81 K N 1.395 121.818 120.400 0.039 0.000 2.217 81 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 81 K C 1.981 178.636 176.600 0.091 0.000 1.051 81 K CA 1.102 57.419 56.287 0.050 0.000 0.952 81 K CB -0.701 31.813 32.500 0.023 0.000 0.736 81 K HN 0.318 nan 8.250 nan 0.000 0.453 82 E N -0.428 119.825 120.200 0.088 0.000 2.112 82 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 82 E C 2.365 179.072 176.600 0.178 0.000 0.979 82 E CA 0.929 57.417 56.400 0.148 0.000 0.814 82 E CB 0.084 29.843 29.700 0.098 0.000 0.762 82 E HN 0.533 nan 8.360 nan 0.000 0.460 83 Q N 0.920 120.780 119.800 0.100 0.000 2.224 83 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 83 Q C 2.184 178.220 176.000 0.061 0.000 0.970 83 Q CA 2.190 58.032 55.803 0.064 0.000 0.865 83 Q CB -0.213 28.546 28.738 0.035 0.000 0.922 83 Q HN 0.227 nan 8.270 nan 0.000 0.445 84 R N -0.399 120.152 120.500 0.086 0.000 2.093 84 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 84 R C 2.010 178.373 176.300 0.106 0.000 1.101 84 R CA 1.313 57.460 56.100 0.079 0.000 0.979 84 R CB -1.583 28.765 30.300 0.079 0.000 0.877 84 R HN 0.476 nan 8.270 nan 0.000 0.441 85 F N 1.017 120.977 119.950 0.017 0.000 2.075 85 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 85 F C 2.184 178.004 175.800 0.033 0.000 1.113 85 F CA 1.763 59.776 58.000 0.022 0.000 1.218 85 F CB -0.479 38.532 39.000 0.018 0.000 0.984 85 F HN -0.032 nan 8.300 nan 0.000 0.472 86 V N 0.984 120.783 119.914 -0.190 0.000 2.287 86 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 86 V C 2.167 178.177 176.094 -0.140 0.000 1.053 86 V CA 2.351 64.513 62.300 -0.231 0.000 1.027 86 V CB -0.821 30.971 31.823 -0.051 0.000 0.646 86 V HN 0.308 nan 8.190 nan 0.000 0.447 87 D N 0.349 120.714 120.400 -0.058 0.000 2.123 87 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 87 D C 2.350 178.662 176.300 0.021 0.000 0.992 87 D CA 2.059 56.063 54.000 0.007 0.000 0.833 87 D CB -0.293 40.511 40.800 0.007 0.000 0.954 87 D HN 0.554 nan 8.370 nan 0.000 0.455 88 K N 0.685 121.057 120.400 -0.047 0.000 2.025 88 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 88 K C 2.077 178.611 176.600 -0.109 0.000 1.049 88 K CA 1.024 57.277 56.287 -0.056 0.000 0.933 88 K CB -1.172 31.311 32.500 -0.029 0.000 0.714 88 K HN 0.099 nan 8.250 nan 0.000 0.438 89 L N -0.393 120.695 121.223 -0.225 0.000 2.046 89 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 89 L C 2.476 179.270 176.870 -0.128 0.000 1.077 89 L CA 2.048 56.741 54.840 -0.244 0.000 0.747 89 L CB -0.620 41.153 42.059 -0.477 0.000 0.896 89 L HN 0.594 nan 8.230 nan 0.000 0.432 90 Y N -0.046 120.142 120.300 -0.187 0.000 2.097 90 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 90 Y C 2.447 178.249 175.900 -0.163 0.000 1.152 90 Y CA 2.505 60.513 58.100 -0.153 0.000 1.136 90 Y CB -0.831 37.549 38.460 -0.133 0.000 0.975 90 Y HN 0.219 nan 8.280 nan 0.000 0.498 91 T N -0.352 114.075 114.554 -0.212 0.000 2.708 91 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 91 T C 2.042 176.595 174.700 -0.245 0.000 1.037 91 T CA 1.514 63.459 62.100 -0.259 0.000 1.146 91 T CB -1.142 67.681 68.868 -0.075 0.000 0.865 91 T HN 0.569 nan 8.240 nan 0.000 0.435 92 G N 0.924 109.624 108.800 -0.168 0.000 2.448 92 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.219 92 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.219 92 G C 1.503 176.310 174.900 -0.156 0.000 1.127 92 G CA 0.524 45.544 45.100 -0.134 0.000 0.766 92 G HN 0.399 nan 8.290 nan 0.000 0.552 93 L N 1.219 122.320 121.223 -0.203 0.000 1.973 93 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 93 L C 2.769 179.511 176.870 -0.212 0.000 1.073 93 L CA 1.780 56.508 54.840 -0.186 0.000 0.746 93 L CB -0.361 41.588 42.059 -0.183 0.000 0.891 93 L HN 0.390 nan 8.230 nan 0.000 0.433 94 I N -2.437 117.899 120.570 -0.390 0.000 2.454 94 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 94 I C 1.898 177.868 176.117 -0.244 0.000 1.156 94 I CA 1.446 62.489 61.300 -0.428 0.000 1.433 94 I CB -0.545 36.856 38.000 -0.998 0.000 1.082 94 I HN 0.456 nan 8.210 nan 0.000 0.432 95 Q N 1.351 121.023 119.800 -0.214 0.000 2.472 95 Q HA 0.126 4.466 4.340 -0.000 0.000 0.208 95 Q C 1.502 177.442 176.000 -0.100 0.000 0.958 95 Q CA 0.683 56.407 55.803 -0.132 0.000 0.932 95 Q CB 0.324 28.992 28.738 -0.117 0.000 1.007 95 Q HN 0.867 nan 8.270 nan 0.000 0.508 96 G N 0.873 109.612 108.800 -0.102 0.000 2.157 96 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.239 96 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.239 96 G C -0.235 174.631 174.900 -0.057 0.000 0.982 96 G CA -0.278 44.771 45.100 -0.086 0.000 0.650 96 G HN 0.300 nan 8.290 nan 0.000 0.527 97 Q N -0.020 119.744 119.800 -0.060 0.000 2.263 97 Q HA 0.501 4.841 4.340 -0.000 0.000 0.270 97 Q C 1.615 177.591 176.000 -0.039 0.000 1.104 97 Q CA -0.025 55.754 55.803 -0.041 0.000 0.909 97 Q CB 0.502 29.212 28.738 -0.046 0.000 1.214 97 Q HN 0.463 nan 8.270 nan 0.000 0.400 98 R N 2.108 122.602 120.500 -0.010 0.000 2.117 98 R HA -0.267 4.072 4.340 -0.000 0.000 0.243 98 R C 1.707 177.976 176.300 -0.053 0.000 1.143 98 R CA 1.712 57.801 56.100 -0.019 0.000 0.968 98 R CB -0.138 30.215 30.300 0.088 0.000 0.863 98 R HN 0.757 nan 8.270 nan 0.000 0.444 99 A N -0.495 122.319 122.820 -0.010 0.000 1.929 99 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 99 A C 2.260 179.833 177.584 -0.019 0.000 1.176 99 A CA 1.227 53.267 52.037 0.006 0.000 0.628 99 A CB -0.535 18.479 19.000 0.022 0.000 0.816 99 A HN 0.477 nan 8.150 nan 0.000 0.444 100 C N -1.269 118.004 119.300 -0.045 0.000 2.457 100 C HA 0.010 4.470 4.460 -0.000 0.000 0.278 100 C C 2.513 177.450 174.990 -0.088 0.000 1.309 100 C CA 1.010 59.990 59.018 -0.063 0.000 1.735 100 C CB -1.209 26.483 27.740 -0.079 0.000 1.992 100 C HN 0.688 nan 8.230 nan 0.000 0.493 101 L N 2.008 123.149 121.223 -0.137 0.000 2.056 101 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 101 L C 2.558 179.303 176.870 -0.208 0.000 1.078 101 L CA 2.350 57.065 54.840 -0.208 0.000 0.749 101 L CB -1.025 40.823 42.059 -0.352 0.000 0.901 101 L HN 0.227 nan 8.230 nan 0.000 0.433 102 A N -0.568 122.137 122.820 -0.191 0.000 1.883 102 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 102 A C 2.271 179.878 177.584 0.039 0.000 1.186 102 A CA 1.869 53.901 52.037 -0.008 0.000 0.624 102 A CB -0.801 18.256 19.000 0.095 0.000 0.822 102 A HN 0.555 nan 8.150 nan 0.000 0.444 103 E N 0.261 120.479 120.200 0.030 0.000 2.072 103 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 103 E C 2.019 178.659 176.600 0.066 0.000 0.985 103 E CA 1.579 58.020 56.400 0.069 0.000 0.801 103 E CB -0.552 29.201 29.700 0.090 0.000 0.750 103 E HN 0.453 nan 8.360 nan 0.000 0.452 104 A N 0.412 123.243 122.820 0.017 0.000 1.902 104 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 104 A C 2.374 179.982 177.584 0.040 0.000 1.181 104 A CA 1.619 53.666 52.037 0.016 0.000 0.623 104 A CB -0.697 18.292 19.000 -0.018 0.000 0.818 104 A HN 0.352 nan 8.150 nan 0.000 0.443 105 I N -0.395 120.195 120.570 0.033 0.000 2.252 105 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 105 I C 2.535 178.692 176.117 0.067 0.000 1.102 105 I CA 1.649 62.981 61.300 0.052 0.000 1.385 105 I CB -0.547 37.493 38.000 0.067 0.000 1.064 105 I HN 0.263 nan 8.210 nan 0.000 0.414 106 T N 1.295 115.894 114.554 0.076 0.000 2.720 106 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 106 T C 1.880 176.633 174.700 0.090 0.000 1.037 106 T CA 1.331 63.479 62.100 0.080 0.000 1.144 106 T CB -0.413 68.506 68.868 0.085 0.000 0.864 106 T HN 0.200 nan 8.240 nan 0.000 0.444 107 L N 1.248 122.534 121.223 0.105 0.000 2.046 107 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 107 L C 2.403 179.335 176.870 0.102 0.000 1.077 107 L CA 1.416 56.331 54.840 0.126 0.000 0.747 107 L CB -0.565 41.592 42.059 0.163 0.000 0.896 107 L HN 0.069 nan 8.230 nan 0.000 0.432 108 V N -0.483 119.482 119.914 0.085 0.000 2.515 108 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 108 V C 2.347 178.480 176.094 0.064 0.000 1.058 108 V CA 1.761 64.107 62.300 0.077 0.000 1.064 108 V CB -0.567 31.301 31.823 0.076 0.000 0.675 108 V HN 0.502 nan 8.190 nan 0.000 0.461 109 E N -0.339 119.896 120.200 0.058 0.000 2.358 109 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 109 E C 1.219 177.841 176.600 0.036 0.000 1.010 109 E CA 0.104 56.529 56.400 0.042 0.000 0.856 109 E CB 0.117 29.841 29.700 0.040 0.000 0.795 109 E HN 0.433 nan 8.360 nan 0.000 0.504 110 S N 0.348 116.081 115.700 0.054 0.000 2.560 110 S HA -0.010 4.459 4.470 -0.000 0.000 0.284 110 S C 1.219 175.822 174.600 0.006 0.000 1.327 110 S CA 0.114 58.345 58.200 0.052 0.000 1.055 110 S CB 0.846 64.112 63.200 0.111 0.000 0.868 110 S HN 0.281 nan 8.310 nan 0.000 0.506 111 T N 1.584 116.087 114.554 -0.086 0.000 3.060 111 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 111 T C 0.503 175.085 174.700 -0.197 0.000 1.079 111 T CA 0.008 62.019 62.100 -0.147 0.000 1.013 111 T CB -0.261 68.506 68.868 -0.169 0.000 0.975 111 T HN 0.679 nan 8.240 nan 0.000 0.518 112 H N 2.529 121.613 119.070 0.023 0.000 2.764 112 H HA 0.249 4.805 4.556 -0.000 0.000 0.341 112 H C 1.744 177.087 175.328 0.025 0.000 1.072 112 H CA 0.469 56.529 56.048 0.020 0.000 1.444 112 H CB 1.669 31.440 29.762 0.015 0.000 1.458 112 H HN 0.367 nan 8.280 nan 0.000 0.572 113 S N 3.555 119.342 115.700 0.144 0.000 2.365 113 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 113 S C 2.102 176.752 174.600 0.084 0.000 1.039 113 S CA 1.321 59.575 58.200 0.091 0.000 1.033 113 S CB 0.071 63.314 63.200 0.072 0.000 0.887 113 S HN 0.482 nan 8.310 nan 0.000 0.447 114 R N 1.562 122.112 120.500 0.084 0.000 2.092 114 R HA 0.184 4.524 4.340 -0.000 0.000 0.231 114 R C 2.289 178.635 176.300 0.077 0.000 1.119 114 R CA 1.587 57.724 56.100 0.062 0.000 0.970 114 R CB -0.599 29.720 30.300 0.031 0.000 0.864 114 R HN 0.584 nan 8.270 nan 0.000 0.440 115 K N -0.006 120.454 120.400 0.101 0.000 2.097 115 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 115 K C 1.956 178.621 176.600 0.108 0.000 1.049 115 K CA 1.413 57.768 56.287 0.114 0.000 0.933 115 K CB -0.033 32.549 32.500 0.136 0.000 0.717 115 K HN 0.130 nan 8.250 nan 0.000 0.442 116 K N 0.948 121.404 120.400 0.093 0.000 2.148 116 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 116 K C 1.898 178.540 176.600 0.070 0.000 1.050 116 K CA 1.172 57.504 56.287 0.075 0.000 0.942 116 K CB 0.073 32.609 32.500 0.060 0.000 0.724 116 K HN 0.192 nan 8.250 nan 0.000 0.446 117 E N 0.697 120.939 120.200 0.071 0.000 2.106 117 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 117 E C 1.911 178.553 176.600 0.070 0.000 0.984 117 E CA 0.802 57.240 56.400 0.063 0.000 0.806 117 E CB 0.055 29.790 29.700 0.058 0.000 0.750 117 E HN 0.182 nan 8.360 nan 0.000 0.458 118 L N 0.276 121.554 121.223 0.093 0.000 2.072 118 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 118 L C 2.497 179.428 176.870 0.102 0.000 1.079 118 L CA 0.960 55.871 54.840 0.119 0.000 0.752 118 L CB -0.346 41.827 42.059 0.189 0.000 0.906 118 L HN 0.132 nan 8.230 nan 0.000 0.436 119 A N -0.041 122.840 122.820 0.100 0.000 1.902 119 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 119 A C 2.209 179.834 177.584 0.069 0.000 1.181 119 A CA 1.999 54.089 52.037 0.087 0.000 0.623 119 A CB -0.573 18.480 19.000 0.089 0.000 0.818 119 A HN 0.467 nan 8.150 nan 0.000 0.443 120 Q N 0.330 120.165 119.800 0.057 0.000 2.050 120 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 120 Q C 1.760 177.776 176.000 0.027 0.000 0.980 120 Q CA 2.579 58.405 55.803 0.038 0.000 0.840 120 Q CB -1.063 27.692 28.738 0.028 0.000 0.898 120 Q HN 0.286 nan 8.270 nan 0.000 0.424 121 V N 0.909 120.840 119.914 0.028 0.000 2.255 121 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 121 V C 2.420 178.511 176.094 -0.004 0.000 1.051 121 V CA 1.804 64.109 62.300 0.008 0.000 1.018 121 V CB -0.967 30.863 31.823 0.013 0.000 0.641 121 V HN 0.511 nan 8.190 nan 0.000 0.445 122 L N -0.222 121.010 121.223 0.015 0.000 1.990 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 122 L C 2.226 179.133 176.870 0.062 0.000 1.072 122 L CA 1.985 56.841 54.840 0.027 0.000 0.755 122 L CB -0.625 41.456 42.059 0.036 0.000 0.889 122 L HN 0.223 nan 8.230 nan 0.000 0.432 123 L N -0.913 120.351 121.223 0.068 0.000 2.079 123 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 123 L C 2.712 179.622 176.870 0.067 0.000 1.081 123 L CA 1.671 56.564 54.840 0.088 0.000 0.752 123 L CB -0.581 41.533 42.059 0.091 0.000 0.896 123 L HN 0.483 nan 8.230 nan 0.000 0.433 124 Q N 0.188 120.004 119.800 0.026 0.000 2.119 124 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 124 Q C 2.185 178.192 176.000 0.012 0.000 0.972 124 Q CA 1.449 57.256 55.803 0.007 0.000 0.847 124 Q CB 0.158 28.887 28.738 -0.015 0.000 0.903 124 Q HN 0.424 nan 8.270 nan 0.000 0.433 125 K N -0.604 119.779 120.400 -0.028 0.000 2.057 125 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 125 K C 1.987 178.671 176.600 0.140 0.000 1.049 125 K CA 1.503 57.722 56.287 -0.113 0.000 0.931 125 K CB -0.004 32.220 32.500 -0.460 0.000 0.714 125 K HN 0.073 nan 8.250 nan 0.000 0.440 126 V N 1.810 121.876 119.914 0.253 0.000 2.515 126 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 126 V C 2.173 178.458 176.094 0.318 0.000 1.058 126 V CA 1.405 63.924 62.300 0.366 0.000 1.064 126 V CB -0.427 31.569 31.823 0.288 0.000 0.675 126 V HN 0.274 nan 8.190 nan 0.000 0.461 127 L N -0.809 120.529 121.223 0.193 0.000 2.046 127 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 127 L C 2.382 179.354 176.870 0.171 0.000 1.077 127 L CA 1.545 56.467 54.840 0.137 0.000 0.747 127 L CB -0.368 41.718 42.059 0.044 0.000 0.896 127 L HN 0.300 nan 8.230 nan 0.000 0.432 128 L N -1.849 119.470 121.223 0.160 0.000 2.056 128 L HA -0.262 4.078 4.340 -0.000 0.000 0.207 128 L C 2.533 179.532 176.870 0.216 0.000 1.078 128 L CA 1.278 56.207 54.840 0.149 0.000 0.749 128 L CB -0.636 41.486 42.059 0.106 0.000 0.901 128 L HN 0.209 nan 8.230 nan 0.000 0.433 129 Y N -0.497 119.910 120.300 0.178 0.000 2.200 129 Y HA -0.278 4.272 4.550 -0.000 0.000 0.290 129 Y C 2.888 178.886 175.900 0.163 0.000 1.137 129 Y CA 1.661 59.873 58.100 0.186 0.000 1.163 129 Y CB -0.393 38.227 38.460 0.266 0.000 0.988 129 Y HN 0.174 nan 8.280 nan 0.000 0.518 130 H N 0.671 119.802 119.070 0.102 0.000 2.353 130 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 130 H C 2.395 177.699 175.328 -0.040 0.000 1.103 130 H CA 2.133 58.191 56.048 0.016 0.000 1.293 130 H CB -0.059 29.775 29.762 0.121 0.000 1.372 130 H HN 0.346 nan 8.280 nan 0.000 0.501 131 R N 0.480 121.074 120.500 0.157 0.000 2.075 131 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 131 R C 2.395 178.685 176.300 -0.017 0.000 1.126 131 R CA 1.506 57.657 56.100 0.085 0.000 0.963 131 R CB 0.084 30.440 30.300 0.094 0.000 0.858 131 R HN 0.475 nan 8.270 nan 0.000 0.435 132 E N 0.054 120.218 120.200 -0.059 0.000 2.051 132 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 132 E C 2.169 178.657 176.600 -0.186 0.000 0.991 132 E CA 1.421 57.760 56.400 -0.101 0.000 0.799 132 E CB -0.002 29.643 29.700 -0.092 0.000 0.748 132 E HN 0.432 nan 8.360 nan 0.000 0.449 133 Q N 0.526 120.117 119.800 -0.348 0.000 2.077 133 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 133 Q C 2.115 177.989 176.000 -0.211 0.000 0.989 133 Q CA 1.379 56.970 55.803 -0.353 0.000 0.853 133 Q CB -0.099 28.351 28.738 -0.480 0.000 0.907 133 Q HN 0.337 nan 8.270 nan 0.000 0.418 134 E N 0.244 120.333 120.200 -0.186 0.000 2.153 134 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 134 E C 2.035 178.599 176.600 -0.059 0.000 0.988 134 E CA 0.776 57.113 56.400 -0.105 0.000 0.811 134 E CB 0.063 29.728 29.700 -0.058 0.000 0.746 134 E HN 0.256 nan 8.360 nan 0.000 0.466 135 Q N 0.156 119.923 119.800 -0.055 0.000 2.172 135 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 135 Q C 2.054 178.031 176.000 -0.039 0.000 0.964 135 Q CA 1.234 57.017 55.803 -0.034 0.000 0.855 135 Q CB -0.119 28.607 28.738 -0.021 0.000 0.918 135 Q HN 0.201 nan 8.270 nan 0.000 0.444 136 S N -0.596 115.069 115.700 -0.058 0.000 2.650 136 S HA 0.059 4.529 4.470 -0.000 0.000 0.219 136 S C 0.945 175.516 174.600 -0.048 0.000 0.960 136 S CA 0.101 58.270 58.200 -0.051 0.000 0.925 136 S CB -0.085 63.079 63.200 -0.060 0.000 0.775 136 S HN 0.295 nan 8.310 nan 0.000 0.525 137 N N 0.884 119.555 118.700 -0.049 0.000 2.241 137 N HA 0.084 4.824 4.740 -0.000 0.000 0.238 137 N C 0.130 175.624 175.510 -0.027 0.000 1.244 137 N CA 0.718 53.744 53.050 -0.039 0.000 0.880 137 N CB 0.565 39.022 38.487 -0.050 0.000 1.179 137 N HN 0.501 nan 8.380 nan 0.000 0.513 138 K N 0.284 120.670 120.400 -0.023 0.000 3.150 138 K HA -0.194 4.126 4.320 -0.000 0.000 0.267 138 K C 1.004 177.597 176.600 -0.011 0.000 1.028 138 K CA 1.698 57.976 56.287 -0.015 0.000 0.753 138 K CB -2.888 29.604 32.500 -0.013 0.000 1.288 138 K HN 0.743 nan 8.250 nan 0.000 0.473 139 G N -1.552 107.241 108.800 -0.011 0.000 2.220 139 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.269 139 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.269 139 G C 0.276 175.177 174.900 0.002 0.000 0.977 139 G CA 1.094 46.193 45.100 -0.002 0.000 0.634 139 G HN 1.348 nan 8.290 nan 0.000 0.539 140 K N 1.472 121.869 120.400 -0.005 0.000 2.298 140 K HA 0.391 4.711 4.320 -0.000 0.000 0.280 140 K C -2.215 174.387 176.600 0.003 0.000 1.032 140 K CA -1.600 54.685 56.287 -0.002 0.000 0.958 140 K CB 0.747 33.241 32.500 -0.010 0.000 0.978 140 K HN 0.054 nan 8.250 nan 0.000 0.472 141 P HA 0.021 nan 4.420 nan 0.000 0.269 141 P C 0.106 177.427 177.300 0.036 0.000 1.209 141 P CA -0.068 63.059 63.100 0.045 0.000 0.776 141 P CB 0.560 32.311 31.700 0.084 0.000 0.876 142 L N 1.028 122.266 121.223 0.025 0.000 2.513 142 L HA 0.291 4.630 4.340 -0.000 0.000 0.222 142 L C 0.947 177.874 176.870 0.096 0.000 1.096 142 L CA 0.803 55.657 54.840 0.025 0.000 0.857 142 L CB -0.153 41.875 42.059 -0.052 0.000 1.026 142 L HN 0.375 nan 8.230 nan 0.000 0.469 143 A N -1.207 121.700 122.820 0.145 0.000 2.435 143 A HA 0.548 4.868 4.320 -0.000 0.000 0.304 143 A C -1.513 176.242 177.584 0.285 0.000 1.064 143 A CA -0.405 51.757 52.037 0.208 0.000 0.727 143 A CB 0.955 20.077 19.000 0.202 0.000 1.284 143 A HN -0.067 nan 8.150 nan 0.000 0.415 144 F N 2.048 122.070 119.950 0.120 0.000 2.391 144 F HA 0.574 5.101 4.527 0.000 0.000 0.359 144 F C 0.274 176.149 175.800 0.125 0.000 1.122 144 F CA -1.234 56.841 58.000 0.125 0.000 1.120 144 F CB 0.798 39.890 39.000 0.153 0.000 1.142 144 F HN 0.544 nan 8.300 nan 0.000 0.483 145 R N 5.318 125.848 120.500 0.050 0.000 2.207 145 R HA 0.605 4.945 4.340 -0.000 0.000 0.334 145 R C -1.212 174.887 176.300 -0.336 0.000 1.013 145 R CA -0.722 55.313 56.100 -0.109 0.000 0.858 145 R CB 1.410 31.712 30.300 0.004 0.000 1.094 145 R HN 0.397 nan 8.270 nan 0.000 0.457 146 V N 1.699 121.399 119.914 -0.357 0.000 2.513 146 V HA 0.635 4.755 4.120 -0.000 0.000 0.299 146 V C 0.559 176.559 176.094 -0.156 0.000 1.035 146 V CA -0.975 61.110 62.300 -0.358 0.000 0.889 146 V CB 2.008 33.595 31.823 -0.393 0.000 0.988 146 V HN 0.917 nan 8.190 nan 0.000 0.440 147 G N 3.133 111.870 108.800 -0.104 0.000 2.368 147 G HA2 0.659 4.619 3.960 -0.000 0.000 0.320 147 G HA3 0.659 4.619 3.960 -0.000 0.000 0.320 147 G C -1.437 173.327 174.900 -0.226 0.000 1.158 147 G CA -0.441 44.664 45.100 0.009 0.000 0.912 147 G HN 0.634 nan 8.290 nan 0.000 0.456 148 L N 2.317 123.426 121.223 -0.189 0.000 2.376 148 L HA 0.794 5.134 4.340 -0.000 0.000 0.275 148 L C -0.153 176.591 176.870 -0.210 0.000 0.987 148 L CA -0.318 54.349 54.840 -0.289 0.000 0.828 148 L CB 2.150 44.114 42.059 -0.159 0.000 1.249 148 L HN 0.569 nan 8.230 nan 0.000 0.409 149 S N 2.638 118.150 115.700 -0.313 0.000 2.618 149 S HA 1.013 5.483 4.470 -0.000 0.000 0.277 149 S C -0.742 173.764 174.600 -0.157 0.000 1.138 149 S CA 0.061 58.184 58.200 -0.128 0.000 0.844 149 S CB 1.883 65.133 63.200 0.083 0.000 1.127 149 S HN 1.121 nan 8.310 nan 0.000 0.474 150 G N 1.877 110.629 108.800 -0.079 0.000 2.338 150 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 150 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 150 G C -3.628 171.247 174.900 -0.043 0.000 1.461 150 G CA -0.716 44.334 45.100 -0.082 0.000 0.817 150 G HN 0.554 nan 8.290 nan 0.000 0.556 151 P HA 0.329 nan 4.420 nan 0.000 0.271 151 P C -2.564 174.724 177.300 -0.020 0.000 1.233 151 P CA -1.110 61.979 63.100 -0.019 0.000 0.789 151 P CB -0.184 31.508 31.700 -0.013 0.000 0.951 152 P HA 0.140 nan 4.420 nan 0.000 0.271 152 P C 0.885 178.179 177.300 -0.010 0.000 1.216 152 P CA 0.927 64.021 63.100 -0.010 0.000 0.771 152 P CB 0.008 31.704 31.700 -0.006 0.000 0.864 153 G N 2.378 111.172 108.800 -0.010 0.000 2.176 153 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.253 153 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.253 153 G C 1.161 176.052 174.900 -0.015 0.000 0.979 153 G CA 0.388 45.483 45.100 -0.009 0.000 0.641 153 G HN 0.663 nan 8.290 nan 0.000 0.530 154 A N -0.163 122.641 122.820 -0.026 0.000 1.972 154 A HA 0.434 4.754 4.320 -0.000 0.000 0.219 154 A C 2.710 180.268 177.584 -0.044 0.000 1.169 154 A CA 2.651 54.662 52.037 -0.044 0.000 0.635 154 A CB -0.471 18.487 19.000 -0.069 0.000 0.810 154 A HN 2.554 nan 8.150 nan 0.000 0.446 155 G N -1.687 107.099 108.800 -0.023 0.000 2.147 155 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.128 155 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.128 155 G C 0.656 175.583 174.900 0.044 0.000 1.026 155 G CA 0.513 45.616 45.100 0.005 0.000 0.693 155 G HN 0.443 nan 8.290 nan 0.000 0.499 156 K N 0.671 121.086 120.400 0.025 0.000 1.991 156 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 156 K C 2.657 179.323 176.600 0.111 0.000 1.049 156 K CA 1.856 58.182 56.287 0.065 0.000 0.932 156 K CB -0.306 32.198 32.500 0.007 0.000 0.717 156 K HN 0.322 nan 8.250 nan 0.000 0.441 157 S N 0.808 116.542 115.700 0.057 0.000 2.359 157 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 157 S C 2.146 176.778 174.600 0.053 0.000 1.039 157 S CA 2.045 60.269 58.200 0.039 0.000 1.042 157 S CB -0.641 62.571 63.200 0.019 0.000 0.915 157 S HN 0.358 nan 8.310 nan 0.000 0.439 158 T N 1.803 116.400 114.554 0.071 0.000 2.746 158 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 158 T C 1.449 176.222 174.700 0.122 0.000 1.039 158 T CA 1.350 63.499 62.100 0.082 0.000 1.142 158 T CB -0.431 68.479 68.868 0.070 0.000 0.866 158 T HN 0.440 nan 8.240 nan 0.000 0.444 159 F N 1.606 121.563 119.950 0.012 0.000 2.113 159 F HA 0.064 4.590 4.527 -0.000 0.000 0.297 159 F C 1.958 177.815 175.800 0.096 0.000 1.103 159 F CA 0.732 58.742 58.000 0.017 0.000 1.248 159 F CB -0.528 38.428 39.000 -0.074 0.000 0.999 159 F HN 0.046 nan 8.300 nan 0.000 0.475 160 I N 0.556 121.057 120.570 -0.115 0.000 2.163 160 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 160 I C 2.596 178.644 176.117 -0.116 0.000 1.085 160 I CA 1.953 63.165 61.300 -0.147 0.000 1.347 160 I CB -0.658 37.338 38.000 -0.007 0.000 1.044 160 I HN 0.317 nan 8.210 nan 0.000 0.408 161 E N 0.397 120.567 120.200 -0.050 0.000 2.058 161 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 161 E C 2.262 178.838 176.600 -0.039 0.000 0.997 161 E CA 1.724 58.103 56.400 -0.035 0.000 0.801 161 E CB -0.199 29.499 29.700 -0.002 0.000 0.746 161 E HN 0.551 nan 8.360 nan 0.000 0.450 162 Y N -0.265 119.958 120.300 -0.128 0.000 2.133 162 Y HA -0.245 4.305 4.550 -0.000 0.000 0.287 162 Y C 2.136 177.937 175.900 -0.165 0.000 1.134 162 Y CA 1.960 59.992 58.100 -0.113 0.000 1.133 162 Y CB -0.450 37.976 38.460 -0.057 0.000 0.987 162 Y HN 0.111 nan 8.280 nan 0.000 0.502 163 F N 0.649 120.480 119.950 -0.198 0.000 2.134 163 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 163 F C 2.296 177.881 175.800 -0.359 0.000 1.097 163 F CA 1.846 59.617 58.000 -0.381 0.000 1.264 163 F CB -0.842 37.606 39.000 -0.919 0.000 1.001 163 F HN 0.089 nan 8.300 nan 0.000 0.479 164 G N -0.565 108.078 108.800 -0.262 0.000 2.408 164 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 164 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 164 G C 1.846 176.583 174.900 -0.272 0.000 1.150 164 G CA 0.847 45.783 45.100 -0.273 0.000 0.776 164 G HN 0.276 nan 8.290 nan 0.000 0.542 165 K N -0.072 120.180 120.400 -0.246 0.000 2.057 165 K HA 0.141 4.461 4.320 -0.000 0.000 0.206 165 K C 2.522 178.957 176.600 -0.275 0.000 1.050 165 K CA 1.109 57.258 56.287 -0.231 0.000 0.935 165 K CB -0.538 31.828 32.500 -0.223 0.000 0.715 165 K HN 0.507 nan 8.250 nan 0.000 0.439 166 M N 0.164 119.548 119.600 -0.359 0.000 2.108 166 M HA -0.155 4.324 4.480 -0.000 0.000 0.261 166 M C 1.935 178.020 176.300 -0.359 0.000 1.066 166 M CA 1.839 56.930 55.300 -0.347 0.000 1.107 166 M CB -0.266 32.126 32.600 -0.346 0.000 1.356 166 M HN 0.191 nan 8.290 nan 0.000 0.406 167 L N -0.583 120.333 121.223 -0.511 0.000 2.072 167 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 167 L C 2.610 179.410 176.870 -0.118 0.000 1.079 167 L CA 1.733 56.323 54.840 -0.417 0.000 0.752 167 L CB -1.190 40.445 42.059 -0.706 0.000 0.906 167 L HN 0.438 nan 8.230 nan 0.000 0.436 168 T N -3.365 111.104 114.554 -0.141 0.000 2.867 168 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 168 T C 1.742 176.394 174.700 -0.080 0.000 1.057 168 T CA 0.969 63.026 62.100 -0.070 0.000 1.136 168 T CB -0.217 68.610 68.868 -0.069 0.000 0.874 168 T HN 0.239 nan 8.240 nan 0.000 0.466 169 E N 1.870 122.005 120.200 -0.107 0.000 2.208 169 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 169 E C 1.833 178.381 176.600 -0.086 0.000 0.988 169 E CA 0.538 56.880 56.400 -0.096 0.000 0.828 169 E CB -0.086 29.546 29.700 -0.113 0.000 0.763 169 E HN 0.552 nan 8.360 nan 0.000 0.478 170 R N -0.882 119.564 120.500 -0.090 0.000 2.335 170 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 170 R C 1.119 177.289 176.300 -0.218 0.000 0.940 170 R CA 0.508 56.551 56.100 -0.094 0.000 1.086 170 R CB 0.296 30.591 30.300 -0.010 0.000 1.073 170 R HN 0.263 nan 8.270 nan 0.000 0.504 171 G N 0.411 109.102 108.800 -0.181 0.000 2.194 171 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.236 171 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.236 171 G C 0.009 174.791 174.900 -0.196 0.000 0.987 171 G CA -0.353 44.626 45.100 -0.201 0.000 0.635 171 G HN 0.394 nan 8.290 nan 0.000 0.520 172 H N 0.832 119.882 119.070 -0.033 0.000 2.551 172 H HA 0.404 4.960 4.556 -0.000 0.000 0.358 172 H C 0.168 175.482 175.328 -0.022 0.000 1.151 172 H CA 0.142 56.181 56.048 -0.016 0.000 1.374 172 H CB 0.865 30.613 29.762 -0.023 0.000 1.473 172 H HN 0.064 nan 8.280 nan 0.000 0.574 173 K N 2.863 123.344 120.400 0.136 0.000 2.334 173 K HA 0.208 4.528 4.320 -0.000 0.000 0.265 173 K C -0.391 176.397 176.600 0.315 0.000 1.039 173 K CA -0.785 55.547 56.287 0.075 0.000 0.920 173 K CB 1.390 33.749 32.500 -0.236 0.000 1.160 173 K HN 0.282 nan 8.250 nan 0.000 0.451 174 L N 1.291 122.718 121.223 0.340 0.000 2.309 174 L HA 0.375 4.715 4.340 -0.000 0.000 0.282 174 L C -0.557 176.432 176.870 0.198 0.000 1.036 174 L CA 0.104 55.088 54.840 0.240 0.000 0.806 174 L CB 1.769 43.854 42.059 0.044 0.000 1.220 174 L HN 0.356 nan 8.230 nan 0.000 0.429 175 S N 3.588 119.293 115.700 0.008 0.000 2.454 175 S HA 0.732 5.202 4.470 -0.000 0.000 0.306 175 S C -0.890 173.661 174.600 -0.081 0.000 1.100 175 S CA -0.587 57.519 58.200 -0.157 0.000 1.087 175 S CB 1.708 64.751 63.200 -0.261 0.000 1.019 175 S HN 0.447 nan 8.310 nan 0.000 0.480 176 V N 4.661 124.505 119.914 -0.115 0.000 2.407 176 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 176 V C -0.798 175.222 176.094 -0.123 0.000 1.018 176 V CA -0.552 61.688 62.300 -0.100 0.000 0.842 176 V CB 0.962 32.727 31.823 -0.097 0.000 0.996 176 V HN 0.723 nan 8.190 nan 0.000 0.426 177 L N 4.751 125.928 121.223 -0.078 0.000 2.318 177 L HA 0.788 5.128 4.340 -0.000 0.000 0.277 177 L C 0.432 177.270 176.870 -0.052 0.000 1.008 177 L CA -0.489 54.313 54.840 -0.064 0.000 0.846 177 L CB 1.636 43.673 42.059 -0.037 0.000 1.220 177 L HN 0.690 nan 8.230 nan 0.000 0.423 178 A N 3.415 126.202 122.820 -0.055 0.000 2.327 178 A HA 0.722 5.042 4.320 -0.000 0.000 0.283 178 A C -0.149 177.416 177.584 -0.030 0.000 1.127 178 A CA -0.469 51.544 52.037 -0.040 0.000 0.810 178 A CB 1.082 20.057 19.000 -0.042 0.000 1.066 178 A HN 0.584 nan 8.150 nan 0.000 0.492 179 V N 0.055 119.956 119.914 -0.022 0.000 2.443 179 V HA 0.684 4.804 4.120 -0.000 0.000 0.293 179 V C -1.317 174.769 176.094 -0.014 0.000 1.021 179 V CA -0.698 61.591 62.300 -0.019 0.000 0.848 179 V CB 1.660 33.469 31.823 -0.023 0.000 0.998 179 V HN 0.713 nan 8.190 nan 0.000 0.424 180 D N 4.345 124.737 120.400 -0.013 0.000 2.469 180 D HA 0.675 5.315 4.640 -0.000 0.000 0.251 180 D C -0.799 175.495 176.300 -0.010 0.000 1.173 180 D CA -0.696 53.298 54.000 -0.010 0.000 0.882 180 D CB 1.968 42.762 40.800 -0.010 0.000 1.129 180 D HN 0.724 nan 8.370 nan 0.000 0.549 181 P HA 0.257 4.677 4.420 -0.000 0.000 0.231 181 P C 0.318 177.614 177.300 -0.006 0.000 1.168 181 P CA 0.200 63.295 63.100 -0.008 0.000 0.779 181 P CB 0.337 32.032 31.700 -0.009 0.000 0.844 199 E N -0.007 120.177 120.200 -0.027 0.000 2.216 199 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 199 E C 1.765 178.341 176.600 -0.040 0.000 0.988 199 E CA 0.662 57.043 56.400 -0.032 0.000 0.834 199 E CB 0.053 29.731 29.700 -0.036 0.000 0.772 199 E HN 0.381 nan 8.360 nan 0.000 0.479 200 L N 0.735 121.930 121.223 -0.046 0.000 2.217 200 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 200 L C 2.151 178.995 176.870 -0.044 0.000 1.107 200 L CA 1.541 56.350 54.840 -0.052 0.000 0.783 200 L CB -0.243 41.779 42.059 -0.062 0.000 0.919 200 L HN 0.049 nan 8.230 nan 0.000 0.442 201 S N -1.102 114.573 115.700 -0.043 0.000 2.447 201 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 201 S C 1.949 176.538 174.600 -0.019 0.000 1.006 201 S CA 0.710 58.886 58.200 -0.039 0.000 0.957 201 S CB -0.455 62.720 63.200 -0.041 0.000 0.773 201 S HN 0.474 nan 8.310 nan 0.000 0.507 202 R N 1.136 121.625 120.500 -0.018 0.000 2.240 202 R HA 0.160 4.500 4.340 -0.000 0.000 0.203 202 R C 0.019 176.316 176.300 -0.005 0.000 1.011 202 R CA 0.330 56.424 56.100 -0.010 0.000 1.007 202 R CB -0.119 30.172 30.300 -0.014 0.000 0.911 202 R HN 0.285 nan 8.270 nan 0.000 0.468 203 D N 1.704 122.098 120.400 -0.009 0.000 2.346 203 D HA -0.044 4.595 4.640 -0.000 0.000 0.260 203 D C 1.321 177.635 176.300 0.023 0.000 1.252 203 D CA 0.008 54.005 54.000 -0.005 0.000 0.895 203 D CB 0.880 41.668 40.800 -0.020 0.000 1.097 203 D HN 0.099 nan 8.370 nan 0.000 0.489 204 M N 2.559 122.171 119.600 0.021 0.000 2.358 204 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 204 M C 0.631 176.963 176.300 0.054 0.000 1.064 204 M CA 1.210 56.532 55.300 0.036 0.000 1.093 204 M CB 0.003 32.612 32.600 0.015 0.000 1.401 204 M HN 0.043 nan 8.290 nan 0.000 0.440 205 N N 1.130 119.856 118.700 0.043 0.000 2.353 205 N HA 0.262 5.002 4.740 -0.000 0.000 0.185 205 N C -0.048 175.547 175.510 0.142 0.000 1.098 205 N CA 0.561 53.642 53.050 0.052 0.000 0.872 205 N CB 0.460 38.951 38.487 0.008 0.000 0.970 205 N HN 0.484 nan 8.380 nan 0.000 0.467 206 A N 0.494 123.400 122.820 0.144 0.000 2.324 206 A HA 0.465 4.785 4.320 -0.000 0.000 0.330 206 A C -1.473 176.241 177.584 0.215 0.000 1.165 206 A CA -0.449 51.687 52.037 0.164 0.000 0.813 206 A CB 0.976 19.998 19.000 0.037 0.000 1.197 206 A HN 0.209 nan 8.150 nan 0.000 0.484 207 Y N 2.294 122.614 120.300 0.033 0.000 2.328 207 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 207 Y C -1.169 174.666 175.900 -0.109 0.000 0.958 207 Y CA -1.117 56.936 58.100 -0.078 0.000 1.167 207 Y CB 0.954 39.253 38.460 -0.268 0.000 1.151 207 Y HN 0.493 nan 8.280 nan 0.000 0.470 208 I N 6.835 126.990 120.570 -0.692 0.000 2.355 208 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 208 I C -0.573 175.095 176.117 -0.748 0.000 0.999 208 I CA -0.604 60.364 61.300 -0.554 0.000 1.163 208 I CB 1.496 39.335 38.000 -0.269 0.000 1.316 208 I HN 0.503 nan 8.210 nan 0.000 0.454 209 R N 7.997 128.132 120.500 -0.609 0.000 2.338 209 R HA 0.626 4.966 4.340 -0.000 0.000 0.317 209 R C -2.647 173.550 176.300 -0.173 0.000 0.968 209 R CA -1.524 54.352 56.100 -0.373 0.000 0.849 209 R CB 1.007 31.199 30.300 -0.180 0.000 1.128 209 R HN 0.227 nan 8.270 nan 0.000 0.448 210 P HA 0.012 nan 4.420 nan 0.000 0.269 210 P C 0.181 177.456 177.300 -0.042 0.000 1.217 210 P CA -0.086 62.975 63.100 -0.066 0.000 0.783 210 P CB 0.748 32.422 31.700 -0.043 0.000 0.898 211 S N 1.334 117.013 115.700 -0.034 0.000 2.434 211 S HA -0.172 4.298 4.470 -0.000 0.000 0.250 211 S C -0.867 173.723 174.600 -0.016 0.000 1.102 211 S CA 1.178 59.364 58.200 -0.024 0.000 1.104 211 S CB -2.760 60.429 63.200 -0.020 0.000 0.957 211 S HN 0.543 nan 8.310 nan 0.000 0.456 222 R N 1.525 122.007 120.500 -0.030 0.000 2.105 222 R HA 0.062 4.402 4.340 -0.000 0.000 0.239 222 R C 2.449 178.749 176.300 0.001 0.000 1.135 222 R CA 2.738 58.834 56.100 -0.007 0.000 0.967 222 R CB -1.699 28.602 30.300 0.002 0.000 0.861 222 R HN 0.990 nan 8.270 nan 0.000 0.442 223 T N -4.627 109.918 114.554 -0.016 0.000 3.085 223 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 223 T C 1.651 176.313 174.700 -0.063 0.000 1.019 223 T CA 0.752 62.847 62.100 -0.008 0.000 0.910 223 T CB 0.384 69.264 68.868 0.019 0.000 1.059 223 T HN 0.310 nan 8.240 nan 0.000 0.542 224 T N 2.913 117.400 114.554 -0.112 0.000 2.720 224 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 224 T C 1.970 176.530 174.700 -0.232 0.000 1.037 224 T CA 1.404 63.419 62.100 -0.141 0.000 1.144 224 T CB -0.365 68.428 68.868 -0.124 0.000 0.864 224 T HN 0.401 nan 8.240 nan 0.000 0.444 225 N N 0.981 119.420 118.700 -0.434 0.000 2.166 225 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 225 N C 1.914 177.123 175.510 -0.501 0.000 1.019 225 N CA 1.045 53.638 53.050 -0.762 0.000 0.856 225 N CB -0.249 37.148 38.487 -1.818 0.000 0.993 225 N HN 0.453 nan 8.380 nan 0.000 0.426 226 E N 0.978 121.059 120.200 -0.198 0.000 2.072 226 E HA 0.022 4.371 4.350 -0.000 0.000 0.191 226 E C 1.982 178.600 176.600 0.031 0.000 0.985 226 E CA 1.075 57.519 56.400 0.074 0.000 0.801 226 E CB -0.367 29.422 29.700 0.148 0.000 0.750 226 E HN 0.339 nan 8.360 nan 0.000 0.452 227 A N 0.599 123.409 122.820 -0.017 0.000 1.902 227 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 227 A C 2.253 179.833 177.584 -0.007 0.000 1.181 227 A CA 1.216 53.251 52.037 -0.002 0.000 0.623 227 A CB -0.703 18.293 19.000 -0.007 0.000 0.818 227 A HN 0.195 nan 8.150 nan 0.000 0.443 228 I N -0.683 119.859 120.570 -0.046 0.000 2.163 228 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 228 I C 2.478 178.621 176.117 0.043 0.000 1.085 228 I CA 1.604 62.891 61.300 -0.022 0.000 1.347 228 I CB -0.306 37.648 38.000 -0.076 0.000 1.044 228 I HN 0.467 nan 8.210 nan 0.000 0.408 229 L N 0.551 121.795 121.223 0.034 0.000 2.046 229 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 229 L C 2.299 179.265 176.870 0.160 0.000 1.077 229 L CA 1.792 56.688 54.840 0.094 0.000 0.747 229 L CB -0.440 41.679 42.059 0.100 0.000 0.896 229 L HN 0.125 nan 8.230 nan 0.000 0.432 230 L N -1.199 120.092 121.223 0.113 0.000 2.042 230 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 230 L C 2.628 179.559 176.870 0.102 0.000 1.076 230 L CA 1.561 56.460 54.840 0.098 0.000 0.749 230 L CB -0.792 41.296 42.059 0.048 0.000 0.893 230 L HN 0.431 nan 8.230 nan 0.000 0.432 231 C N -0.176 119.173 119.300 0.082 0.000 2.429 231 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 231 C C 2.631 177.786 174.990 0.274 0.000 1.262 231 C CA 0.667 59.752 59.018 0.111 0.000 1.733 231 C CB -0.828 26.901 27.740 -0.020 0.000 2.010 231 C HN 0.520 nan 8.230 nan 0.000 0.483 232 E N 0.527 120.876 120.200 0.248 0.000 2.106 232 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 232 E C 2.416 179.171 176.600 0.260 0.000 0.984 232 E CA 1.257 57.819 56.400 0.271 0.000 0.806 232 E CB -0.406 29.498 29.700 0.341 0.000 0.750 232 E HN 0.741 nan 8.360 nan 0.000 0.458 233 G N 1.414 110.400 108.800 0.311 0.000 2.440 233 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 233 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 233 G C 1.658 176.685 174.900 0.212 0.000 1.154 233 G CA 0.808 46.101 45.100 0.322 0.000 0.767 233 G HN 0.345 nan 8.290 nan 0.000 0.552 234 A N -0.492 122.428 122.820 0.166 0.000 2.168 234 A HA 0.418 4.738 4.320 -0.000 0.000 0.215 234 A C 2.060 179.672 177.584 0.047 0.000 1.152 234 A CA 1.581 53.686 52.037 0.113 0.000 0.716 234 A CB -0.409 18.718 19.000 0.211 0.000 0.794 234 A HN 1.676 nan 8.150 nan 0.000 0.465 235 G N -3.095 105.755 108.800 0.083 0.000 2.168 235 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.197 235 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.197 235 G C -0.071 174.770 174.900 -0.098 0.000 0.997 235 G CA -0.066 45.015 45.100 -0.031 0.000 0.658 235 G HN 0.376 nan 8.290 nan 0.000 0.513 236 Y N 1.807 122.145 120.300 0.063 0.000 2.425 236 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 236 Y C 1.588 177.545 175.900 0.094 0.000 1.157 236 Y CA 0.394 58.539 58.100 0.076 0.000 1.372 236 Y CB 0.921 39.428 38.460 0.078 0.000 1.253 236 Y HN 0.251 nan 8.280 nan 0.000 0.536 237 D N 1.372 121.909 120.400 0.228 0.000 2.407 237 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 237 D C -0.131 176.301 176.300 0.220 0.000 1.083 237 D CA 0.506 54.632 54.000 0.211 0.000 0.844 237 D CB 0.371 41.299 40.800 0.214 0.000 0.967 237 D HN 0.423 nan 8.370 nan 0.000 0.506 238 I N 1.781 122.469 120.570 0.196 0.000 2.500 238 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 238 I C -0.844 175.335 176.117 0.104 0.000 1.063 238 I CA -0.854 60.526 61.300 0.134 0.000 1.062 238 I CB 2.192 40.203 38.000 0.018 0.000 1.223 238 I HN -0.201 nan 8.210 nan 0.000 0.435 239 I N 7.094 127.703 120.570 0.064 0.000 2.355 239 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 239 I C -0.508 175.590 176.117 -0.032 0.000 0.999 239 I CA -0.555 60.757 61.300 0.020 0.000 1.163 239 I CB 1.707 39.728 38.000 0.035 0.000 1.316 239 I HN 0.488 nan 8.210 nan 0.000 0.454 240 L N 6.965 128.170 121.223 -0.031 0.000 2.325 240 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 240 L C -0.754 176.092 176.870 -0.041 0.000 1.004 240 L CA -0.533 54.283 54.840 -0.038 0.000 0.823 240 L CB 1.518 43.574 42.059 -0.005 0.000 1.236 240 L HN 0.351 nan 8.230 nan 0.000 0.415 241 I N 4.324 124.869 120.570 -0.042 0.000 2.328 241 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 241 I C 0.041 176.146 176.117 -0.020 0.000 1.012 241 I CA -0.282 61.000 61.300 -0.030 0.000 1.195 241 I CB 1.293 39.279 38.000 -0.023 0.000 1.350 241 I HN 0.644 nan 8.210 nan 0.000 0.464 242 E N 4.541 124.728 120.200 -0.022 0.000 2.197 242 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 242 E C -0.989 175.607 176.600 -0.007 0.000 0.995 242 E CA -0.085 56.304 56.400 -0.019 0.000 0.808 242 E CB 1.711 31.399 29.700 -0.020 0.000 1.093 242 E HN 0.631 nan 8.360 nan 0.000 0.394 243 T N 2.217 116.774 114.554 0.004 0.000 2.838 243 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 243 T C -1.806 172.898 174.700 0.008 0.000 1.113 243 T CA -0.579 61.530 62.100 0.015 0.000 1.008 243 T CB 1.749 70.640 68.868 0.039 0.000 1.259 243 T HN 0.263 nan 8.240 nan 0.000 0.520 244 V N 1.649 121.568 119.914 0.009 0.000 2.638 244 V HA 0.885 5.005 4.120 -0.000 0.000 0.306 244 V C -0.035 176.064 176.094 0.009 0.000 1.052 244 V CA 1.035 63.336 62.300 0.002 0.000 0.885 244 V CB 0.694 32.513 31.823 -0.006 0.000 0.999 244 V HN 1.581 nan 8.190 nan 0.000 0.424 245 G N 4.074 112.880 108.800 0.009 0.000 2.371 245 G HA2 0.141 4.101 3.960 -0.000 0.000 0.663 245 G HA3 0.141 4.101 3.960 -0.000 0.000 0.663 245 G C -0.943 173.974 174.900 0.029 0.000 1.311 245 G CA -0.140 44.969 45.100 0.014 0.000 0.985 245 G HN 1.444 nan 8.290 nan 0.000 0.566 246 V N 1.730 121.660 119.914 0.025 0.000 2.793 246 V HA 0.659 4.779 4.120 -0.000 0.000 0.361 246 V C 0.991 177.097 176.094 0.019 0.000 1.298 246 V CA 1.019 63.339 62.300 0.033 0.000 1.343 246 V CB -0.062 31.775 31.823 0.024 0.000 1.410 246 V HN 1.780 nan 8.190 nan 0.000 0.656 247 G N -0.436 108.370 108.800 0.010 0.000 3.310 247 G HA2 0.498 4.458 3.960 -0.000 0.000 0.174 247 G HA3 0.498 4.458 3.960 -0.000 0.000 0.174 247 G C 0.699 175.585 174.900 -0.023 0.000 1.097 247 G CA 0.966 46.063 45.100 -0.005 0.000 0.795 247 G HN 0.225 nan 8.290 nan 0.000 0.670 248 Q N -0.805 118.982 119.800 -0.022 0.000 1.969 248 Q HA 0.174 4.514 4.340 -0.000 0.000 0.198 248 Q C 2.965 178.941 176.000 -0.040 0.000 0.978 248 Q CA 3.042 58.827 55.803 -0.030 0.000 0.830 248 Q CB -1.571 27.155 28.738 -0.020 0.000 0.896 248 Q HN 1.295 nan 8.270 nan 0.000 0.431 249 S N 0.908 116.591 115.700 -0.029 0.000 2.400 249 S HA 0.002 4.472 4.470 -0.000 0.000 0.232 249 S C 2.187 176.763 174.600 -0.041 0.000 1.025 249 S CA 2.437 60.619 58.200 -0.031 0.000 0.993 249 S CB -0.706 62.483 63.200 -0.017 0.000 0.808 249 S HN 0.963 nan 8.310 nan 0.000 0.478 250 E N -0.152 120.028 120.200 -0.033 0.000 2.110 250 E HA 0.092 4.441 4.350 -0.000 0.000 0.193 250 E C 2.154 178.621 176.600 -0.221 0.000 0.988 250 E CA 1.726 58.104 56.400 -0.038 0.000 0.804 250 E CB -1.804 27.919 29.700 0.039 0.000 0.745 250 E HN 1.162 nan 8.360 nan 0.000 0.458 251 F N 0.713 120.551 119.950 -0.187 0.000 2.206 251 F HA 0.434 4.960 4.527 -0.000 0.000 0.298 251 F C 2.962 178.642 175.800 -0.199 0.000 1.090 251 F CA 1.754 59.617 58.000 -0.227 0.000 1.323 251 F CB -1.031 37.887 39.000 -0.136 0.000 1.028 251 F HN 0.567 nan 8.300 nan 0.000 0.492 252 A N -0.250 122.489 122.820 -0.134 0.000 1.930 252 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 252 A C 2.379 179.890 177.584 -0.122 0.000 1.175 252 A CA 1.656 53.631 52.037 -0.104 0.000 0.627 252 A CB -1.263 17.695 19.000 -0.071 0.000 0.815 252 A HN 0.450 nan 8.150 nan 0.000 0.443 253 V N -0.053 119.783 119.914 -0.129 0.000 2.295 253 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 253 V C 3.072 179.083 176.094 -0.138 0.000 1.049 253 V CA 1.915 64.162 62.300 -0.088 0.000 1.024 253 V CB -1.224 30.610 31.823 0.018 0.000 0.648 253 V HN 0.611 nan 8.190 nan 0.000 0.447 254 A N -0.646 121.934 122.820 -0.399 0.000 1.986 254 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 254 A C 1.834 179.313 177.584 -0.175 0.000 1.171 254 A CA 2.107 53.865 52.037 -0.465 0.000 0.640 254 A CB -0.503 18.014 19.000 -0.806 0.000 0.811 254 A HN 0.579 nan 8.150 nan 0.000 0.451 255 D N -1.438 118.877 120.400 -0.142 0.000 2.325 255 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 255 D C 1.104 177.369 176.300 -0.058 0.000 1.096 255 D CA 0.386 54.343 54.000 -0.072 0.000 0.844 255 D CB 0.254 41.018 40.800 -0.061 0.000 0.925 255 D HN 0.531 nan 8.370 nan 0.000 0.513 256 M N -0.174 119.385 119.600 -0.068 0.000 2.249 256 M HA 0.074 4.554 4.480 -0.000 0.000 0.318 256 M C 0.477 176.747 176.300 -0.051 0.000 0.930 256 M CA 0.085 55.332 55.300 -0.089 0.000 1.080 256 M CB 1.718 34.238 32.600 -0.134 0.000 1.797 256 M HN -0.219 nan 8.290 nan 0.000 0.619 257 V N -3.161 116.747 119.914 -0.011 0.000 3.177 257 V HA 0.504 4.624 4.120 -0.000 0.000 0.319 257 V C 0.091 176.225 176.094 0.067 0.000 1.125 257 V CA -0.698 61.610 62.300 0.013 0.000 1.029 257 V CB 1.380 33.209 31.823 0.012 0.000 1.119 257 V HN 0.024 nan 8.190 nan 0.000 0.452 258 D N 0.163 120.622 120.400 0.097 0.000 2.262 258 D HA 0.191 4.831 4.640 -0.000 0.000 0.212 258 D C 0.394 176.883 176.300 0.315 0.000 0.964 258 D CA 1.326 55.478 54.000 0.253 0.000 0.875 258 D CB 0.568 41.624 40.800 0.425 0.000 0.996 258 D HN 0.610 nan 8.370 nan 0.000 0.497 259 M N 0.251 119.881 119.600 0.051 0.000 2.267 259 M HA 0.316 4.796 4.480 -0.000 0.000 0.289 259 M C -1.862 174.338 176.300 -0.167 0.000 1.043 259 M CA -0.737 54.385 55.300 -0.296 0.000 0.928 259 M CB 2.332 34.621 32.600 -0.519 0.000 1.613 259 M HN -0.273 nan 8.290 nan 0.000 0.450 260 F N 5.468 125.254 119.950 -0.273 0.000 2.404 260 F HA 0.666 5.192 4.527 -0.000 0.000 0.354 260 F C -1.352 174.328 175.800 -0.199 0.000 1.122 260 F CA -0.491 57.396 58.000 -0.188 0.000 1.080 260 F CB 1.076 40.008 39.000 -0.114 0.000 1.131 260 F HN 0.266 nan 8.300 nan 0.000 0.471 261 V N 7.461 126.859 119.914 -0.860 0.000 2.495 261 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 261 V C -0.346 175.253 176.094 -0.825 0.000 1.031 261 V CA -0.875 61.031 62.300 -0.656 0.000 0.871 261 V CB 1.853 33.397 31.823 -0.464 0.000 0.988 261 V HN 0.586 nan 8.190 nan 0.000 0.432 262 L N 5.287 126.164 121.223 -0.576 0.000 2.296 262 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 262 L C -1.025 175.612 176.870 -0.388 0.000 1.023 262 L CA -0.778 53.788 54.840 -0.456 0.000 0.812 262 L CB 1.719 43.585 42.059 -0.322 0.000 1.223 262 L HN 0.434 nan 8.230 nan 0.000 0.421 263 L N 5.694 126.707 121.223 -0.350 0.000 2.270 263 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 263 L C -0.366 176.372 176.870 -0.220 0.000 1.059 263 L CA 0.265 54.914 54.840 -0.318 0.000 0.839 263 L CB 0.892 42.749 42.059 -0.336 0.000 1.221 263 L HN 0.390 nan 8.230 nan 0.000 0.431 264 L N 6.612 127.714 121.223 -0.202 0.000 2.313 264 L HA 0.566 4.906 4.340 -0.000 0.000 0.283 264 L C -2.007 174.830 176.870 -0.055 0.000 1.013 264 L CA -1.814 52.952 54.840 -0.124 0.000 0.816 264 L CB 1.803 43.754 42.059 -0.180 0.000 1.236 264 L HN 0.371 nan 8.230 nan 0.000 0.419 265 P HA 0.147 nan 4.420 nan 0.000 0.272 265 P C -2.307 175.005 177.300 0.020 0.000 1.240 265 P CA -1.258 61.836 63.100 -0.011 0.000 0.791 265 P CB 0.466 32.160 31.700 -0.010 0.000 0.978 266 P HA 0.058 nan 4.420 nan 0.000 0.226 266 P C 0.447 177.753 177.300 0.010 0.000 1.161 266 P CA 1.035 64.144 63.100 0.016 0.000 0.804 266 P CB 0.276 31.978 31.700 0.003 0.000 0.829 276 K N 2.137 122.603 120.400 0.110 0.000 2.258 276 K HA 0.838 5.158 4.320 -0.000 0.000 0.264 276 K C 0.966 177.635 176.600 0.114 0.000 1.007 276 K CA 0.560 56.923 56.287 0.127 0.000 0.941 276 K CB 0.460 33.073 32.500 0.189 0.000 0.966 276 K HN 1.936 nan 8.250 nan 0.000 0.480 277 R N -0.998 119.551 120.500 0.082 0.000 2.709 277 R HA 0.387 4.726 4.340 -0.000 0.000 0.200 277 R C 0.852 177.184 176.300 0.053 0.000 0.974 277 R CA 0.726 56.865 56.100 0.065 0.000 1.416 277 R CB 0.259 30.585 30.300 0.043 0.000 1.709 277 R HN 1.443 nan 8.270 nan 0.000 0.546 278 G N 1.347 110.173 108.800 0.043 0.000 2.240 278 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.199 278 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.199 278 G C -0.394 174.526 174.900 0.033 0.000 1.342 278 G CA -0.220 44.904 45.100 0.039 0.000 1.145 278 G HN 0.062 nan 8.290 nan 0.000 0.477 279 I N 1.244 121.837 120.570 0.037 0.000 3.684 279 I HA 0.298 4.468 4.170 -0.000 0.000 0.304 279 I C 2.165 178.325 176.117 0.071 0.000 1.278 279 I CA -0.095 61.233 61.300 0.045 0.000 1.272 279 I CB -0.144 37.892 38.000 0.060 0.000 1.029 279 I HN 0.455 nan 8.210 nan 0.000 0.458 280 I N 0.910 121.507 120.570 0.046 0.000 2.530 280 I HA -0.284 3.886 4.170 -0.000 0.000 0.257 280 I C 2.052 178.204 176.117 0.059 0.000 1.179 280 I CA 1.520 62.839 61.300 0.032 0.000 1.440 280 I CB -0.335 37.689 38.000 0.039 0.000 1.087 280 I HN 0.400 nan 8.210 nan 0.000 0.440 281 E N -0.041 120.194 120.200 0.057 0.000 2.150 281 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 281 E C 2.005 178.644 176.600 0.065 0.000 0.985 281 E CA 1.023 57.456 56.400 0.054 0.000 0.814 281 E CB 0.149 29.870 29.700 0.035 0.000 0.752 281 E HN 0.348 nan 8.360 nan 0.000 0.466 282 M N -0.258 119.380 119.600 0.064 0.000 2.428 282 M HA 0.190 4.670 4.480 -0.000 0.000 0.239 282 M C 0.324 176.748 176.300 0.208 0.000 1.121 282 M CA -0.020 55.315 55.300 0.058 0.000 1.019 282 M CB 0.555 33.093 32.600 -0.103 0.000 1.485 282 M HN -0.080 nan 8.290 nan 0.000 0.484 283 A N 1.131 124.094 122.820 0.238 0.000 2.362 283 A HA 0.189 4.509 4.320 -0.000 0.000 0.276 283 A C 0.547 178.229 177.584 0.163 0.000 1.153 283 A CA -0.322 51.850 52.037 0.225 0.000 0.813 283 A CB 0.259 19.302 19.000 0.071 0.000 1.081 283 A HN 0.251 nan 8.150 nan 0.000 0.507 284 D N 1.089 121.560 120.400 0.119 0.000 2.249 284 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 284 D C 0.138 176.603 176.300 0.275 0.000 0.962 284 D CA 1.092 55.191 54.000 0.165 0.000 0.860 284 D CB 0.310 40.926 40.800 -0.307 0.000 0.955 284 D HN 0.469 nan 8.370 nan 0.000 0.505 285 L N 0.414 121.667 121.223 0.050 0.000 2.549 285 L HA 0.294 4.634 4.340 -0.000 0.000 0.259 285 L C -1.831 174.971 176.870 -0.113 0.000 0.934 285 L CA -0.563 54.296 54.840 0.032 0.000 0.865 285 L CB 2.604 44.671 42.059 0.013 0.000 1.352 285 L HN -0.389 nan 8.230 nan 0.000 0.410 286 V N 3.471 123.316 119.914 -0.115 0.000 2.409 286 V HA 0.713 4.833 4.120 -0.000 0.000 0.291 286 V C 0.083 176.063 176.094 -0.190 0.000 1.020 286 V CA -0.405 61.772 62.300 -0.206 0.000 0.848 286 V CB 1.614 33.287 31.823 -0.251 0.000 0.990 286 V HN 0.795 nan 8.190 nan 0.000 0.430 287 A N 5.003 127.669 122.820 -0.256 0.000 2.258 287 A HA 0.716 5.036 4.320 -0.000 0.000 0.316 287 A C -0.456 177.005 177.584 -0.205 0.000 1.279 287 A CA -0.456 51.436 52.037 -0.241 0.000 0.876 287 A CB 0.945 19.719 19.000 -0.376 0.000 1.170 287 A HN 0.669 nan 8.150 nan 0.000 0.520 288 V N 4.361 124.204 119.914 -0.119 0.000 2.372 288 V HA 0.232 4.352 4.120 -0.000 0.000 0.261 288 V C 1.034 177.080 176.094 -0.080 0.000 1.055 288 V CA 0.083 62.345 62.300 -0.063 0.000 0.930 288 V CB 0.174 32.008 31.823 0.018 0.000 1.031 288 V HN 1.017 nan 8.190 nan 0.000 0.479 289 T N 2.041 116.536 114.554 -0.098 0.000 2.788 289 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 289 T C 0.507 175.176 174.700 -0.052 0.000 1.007 289 T CA -0.709 61.333 62.100 -0.096 0.000 1.005 289 T CB 0.350 69.151 68.868 -0.111 0.000 1.012 289 T HN 0.767 nan 8.240 nan 0.000 0.530 290 K N -1.116 119.258 120.400 -0.043 0.000 3.069 290 K HA -0.164 4.156 4.320 -0.000 0.000 0.267 290 K C 0.378 176.966 176.600 -0.020 0.000 1.082 290 K CA 0.696 56.968 56.287 -0.025 0.000 0.782 290 K CB -2.395 30.095 32.500 -0.017 0.000 1.230 290 K HN 0.578 nan 8.250 nan 0.000 0.488 291 S N 1.571 117.256 115.700 -0.024 0.000 3.864 291 S HA 0.083 4.553 4.470 -0.000 0.000 0.202 291 S C -0.335 174.258 174.600 -0.011 0.000 1.402 291 S CA 0.021 58.211 58.200 -0.015 0.000 1.072 291 S CB -0.376 62.815 63.200 -0.015 0.000 1.383 291 S HN 0.422 nan 8.310 nan 0.000 0.458 292 D N -1.048 119.347 120.400 -0.009 0.000 2.581 292 D HA 0.722 5.362 4.640 -0.000 0.000 0.232 292 D C 0.839 177.138 176.300 -0.002 0.000 1.143 292 D CA -0.265 53.733 54.000 -0.005 0.000 0.881 292 D CB 0.670 41.466 40.800 -0.006 0.000 1.500 292 D HN 0.217 nan 8.370 nan 0.000 0.458 293 G N 1.880 110.680 108.800 0.001 0.000 2.622 293 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.307 293 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.307 293 G C 0.507 175.407 174.900 0.001 0.000 1.226 293 G CA 0.804 45.905 45.100 0.002 0.000 0.997 293 G HN 1.020 nan 8.290 nan 0.000 0.551 294 D N 0.742 121.142 120.400 -0.000 0.000 2.336 294 D HA 0.317 4.957 4.640 -0.000 0.000 0.228 294 D C 1.721 178.019 176.300 -0.002 0.000 1.120 294 D CA 0.239 54.238 54.000 -0.001 0.000 0.839 294 D CB 0.024 40.823 40.800 -0.001 0.000 0.932 294 D HN 0.453 nan 8.370 nan 0.000 0.509 295 L N -0.121 121.100 121.223 -0.003 0.000 2.728 295 L HA 0.329 4.669 4.340 -0.000 0.000 0.238 295 L C 1.681 178.548 176.870 -0.004 0.000 1.143 295 L CA -0.130 54.708 54.840 -0.004 0.000 0.937 295 L CB 0.135 42.191 42.059 -0.005 0.000 1.225 295 L HN 0.009 nan 8.230 nan 0.000 0.507 296 I N -0.898 119.670 120.570 -0.003 0.000 2.202 296 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 296 I C 2.372 178.487 176.117 -0.003 0.000 1.091 296 I CA 1.036 62.334 61.300 -0.003 0.000 1.368 296 I CB -0.214 37.785 38.000 -0.001 0.000 1.058 296 I HN 0.006 nan 8.210 nan 0.000 0.410 297 V N 1.470 121.381 119.914 -0.004 0.000 2.237 297 V HA -0.168 3.951 4.120 -0.000 0.000 0.245 297 V C -0.239 175.850 176.094 -0.009 0.000 1.046 297 V CA 2.228 64.525 62.300 -0.006 0.000 1.007 297 V CB -1.972 29.847 31.823 -0.006 0.000 0.638 297 V HN 0.301 nan 8.190 nan 0.000 0.445 298 P HA -0.163 nan 4.420 nan 0.000 0.216 298 P C 1.636 178.930 177.300 -0.009 0.000 1.150 298 P CA 2.088 65.181 63.100 -0.012 0.000 0.837 298 P CB -0.175 31.519 31.700 -0.009 0.000 0.786 299 A N -0.087 122.732 122.820 -0.003 0.000 1.902 299 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 299 A C 2.291 179.879 177.584 0.006 0.000 1.181 299 A CA 1.407 53.447 52.037 0.005 0.000 0.623 299 A CB -1.013 17.988 19.000 0.001 0.000 0.818 299 A HN 0.066 nan 8.150 nan 0.000 0.443 300 R N -1.036 119.463 120.500 -0.001 0.000 2.096 300 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 300 R C 2.538 178.832 176.300 -0.010 0.000 1.127 300 R CA 1.425 57.524 56.100 -0.002 0.000 0.968 300 R CB -0.298 30.000 30.300 -0.004 0.000 0.861 300 R HN 0.563 nan 8.270 nan 0.000 0.440 301 R N 0.832 121.321 120.500 -0.020 0.000 2.066 301 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 301 R C 2.125 178.388 176.300 -0.063 0.000 1.131 301 R CA 1.219 57.297 56.100 -0.037 0.000 0.955 301 R CB -0.068 30.210 30.300 -0.037 0.000 0.851 301 R HN 0.090 nan 8.270 nan 0.000 0.432 302 I N 1.658 122.193 120.570 -0.058 0.000 2.208 302 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 302 I C 2.583 178.665 176.117 -0.057 0.000 1.097 302 I CA 1.466 62.705 61.300 -0.100 0.000 1.363 302 I CB -1.293 36.700 38.000 -0.011 0.000 1.051 302 I HN 0.447 nan 8.210 nan 0.000 0.413 303 Q N 1.061 120.887 119.800 0.043 0.000 2.050 303 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 303 Q C 2.337 178.364 176.000 0.044 0.000 0.980 303 Q CA 2.325 58.184 55.803 0.092 0.000 0.840 303 Q CB -0.064 28.705 28.738 0.051 0.000 0.898 303 Q HN 0.443 nan 8.270 nan 0.000 0.424 304 A N 0.917 123.732 122.820 -0.008 0.000 1.917 304 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 304 A C 1.827 179.381 177.584 -0.050 0.000 1.182 304 A CA 1.884 53.907 52.037 -0.023 0.000 0.633 304 A CB -0.679 18.302 19.000 -0.032 0.000 0.819 304 A HN 0.616 nan 8.150 nan 0.000 0.448 305 E N -1.495 118.632 120.200 -0.122 0.000 2.077 305 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 305 E C 1.874 178.361 176.600 -0.188 0.000 0.989 305 E CA 1.593 57.870 56.400 -0.205 0.000 0.800 305 E CB -0.312 29.178 29.700 -0.351 0.000 0.746 305 E HN 0.799 nan 8.360 nan 0.000 0.452 306 Y N 0.156 120.446 120.300 -0.017 0.000 2.220 306 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 306 Y C 2.330 178.220 175.900 -0.016 0.000 1.129 306 Y CA 0.426 58.516 58.100 -0.016 0.000 1.161 306 Y CB -0.650 37.798 38.460 -0.020 0.000 0.997 306 Y HN -0.115 nan 8.280 nan 0.000 0.522 307 V N -1.072 118.914 119.914 0.120 0.000 2.332 307 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 307 V C 2.551 178.665 176.094 0.032 0.000 1.055 307 V CA 2.141 64.473 62.300 0.054 0.000 1.038 307 V CB -0.980 30.858 31.823 0.024 0.000 0.651 307 V HN 0.424 nan 8.190 nan 0.000 0.450 308 S N -0.410 115.298 115.700 0.014 0.000 2.356 308 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 308 S C 2.166 176.774 174.600 0.013 0.000 1.032 308 S CA 1.700 59.899 58.200 -0.001 0.000 1.005 308 S CB -0.379 62.807 63.200 -0.023 0.000 0.867 308 S HN 0.627 nan 8.310 nan 0.000 0.449 309 A N 1.559 124.398 122.820 0.031 0.000 1.883 309 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 309 A C 2.207 179.824 177.584 0.056 0.000 1.186 309 A CA 1.709 53.777 52.037 0.052 0.000 0.624 309 A CB -0.975 18.087 19.000 0.103 0.000 0.822 309 A HN 0.585 nan 8.150 nan 0.000 0.444 310 L N -0.576 120.686 121.223 0.067 0.000 2.079 310 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 310 L C 3.099 179.985 176.870 0.026 0.000 1.081 310 L CA 1.750 56.618 54.840 0.048 0.000 0.752 310 L CB -0.715 41.370 42.059 0.043 0.000 0.896 310 L HN 0.512 nan 8.230 nan 0.000 0.433 311 K N 0.527 120.937 120.400 0.017 0.000 2.360 311 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 311 K C 1.735 178.340 176.600 0.008 0.000 1.046 311 K CA 1.397 57.687 56.287 0.005 0.000 0.945 311 K CB -0.838 31.662 32.500 -0.001 0.000 0.750 311 K HN 0.395 nan 8.250 nan 0.000 0.464 312 L N -0.742 120.490 121.223 0.014 0.000 2.298 312 L HA 0.210 4.550 4.340 -0.000 0.000 0.209 312 L C 0.403 177.283 176.870 0.018 0.000 1.084 312 L CA -0.477 54.371 54.840 0.014 0.000 0.816 312 L CB -0.113 41.955 42.059 0.014 0.000 0.967 312 L HN 0.148 nan 8.230 nan 0.000 0.460 313 L N 1.172 122.410 121.223 0.025 0.000 2.461 313 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 313 L C 0.945 177.832 176.870 0.027 0.000 1.197 313 L CA 0.794 55.651 54.840 0.030 0.000 0.836 313 L CB 0.110 42.193 42.059 0.040 0.000 1.105 313 L HN 0.118 nan 8.230 nan 0.000 0.477 314 R N 2.413 122.930 120.500 0.028 0.000 2.357 314 R HA 0.653 4.993 4.340 -0.000 0.000 0.296 314 R C 0.159 176.482 176.300 0.039 0.000 1.052 314 R CA -0.284 55.833 56.100 0.028 0.000 0.988 314 R CB -0.752 29.562 30.300 0.024 0.000 1.025 314 R HN 0.690 nan 8.270 nan 0.000 0.469 315 K N 2.000 122.425 120.400 0.041 0.000 2.436 315 K HA 0.052 4.372 4.320 -0.000 0.000 0.282 315 K C 0.862 177.505 176.600 0.071 0.000 1.044 315 K CA 0.440 56.762 56.287 0.058 0.000 1.028 315 K CB -0.055 32.474 32.500 0.050 0.000 0.919 315 K HN 0.801 nan 8.250 nan 0.000 0.474 316 R N 0.380 120.939 120.500 0.097 0.000 2.276 316 R HA 0.013 4.353 4.340 -0.000 0.000 0.203 316 R C 0.566 176.934 176.300 0.113 0.000 1.017 316 R CA 0.909 57.070 56.100 0.102 0.000 1.010 316 R CB 0.338 30.714 30.300 0.126 0.000 0.900 316 R HN 0.645 nan 8.270 nan 0.000 0.469 317 S N -1.023 114.754 115.700 0.130 0.000 2.549 317 S HA 0.167 4.637 4.470 -0.000 0.000 0.280 317 S C 0.184 174.840 174.600 0.094 0.000 1.109 317 S CA -0.786 57.489 58.200 0.124 0.000 0.905 317 S CB 2.041 65.360 63.200 0.199 0.000 1.081 317 S HN 0.075 nan 8.310 nan 0.000 0.477 318 Q N 1.753 121.592 119.800 0.066 0.000 2.378 318 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 318 Q C 1.552 177.584 176.000 0.053 0.000 0.954 318 Q CA 1.214 57.045 55.803 0.047 0.000 0.901 318 Q CB -0.010 28.745 28.738 0.029 0.000 0.981 318 Q HN 0.693 nan 8.270 nan 0.000 0.483 319 V N -5.073 114.889 119.914 0.080 0.000 3.572 319 V HA 0.245 4.365 4.120 -0.000 0.000 0.260 319 V C 0.222 176.433 176.094 0.196 0.000 1.324 319 V CA -0.518 61.840 62.300 0.096 0.000 1.068 319 V CB 0.229 32.086 31.823 0.058 0.000 0.837 319 V HN 0.292 nan 8.190 nan 0.000 0.450 320 W N 2.174 123.473 121.300 -0.002 0.000 2.529 320 W HA 0.719 5.379 4.660 -0.000 0.000 0.321 320 W C -0.543 176.023 176.519 0.078 0.000 1.047 320 W CA -0.324 57.051 57.345 0.051 0.000 1.216 320 W CB 2.071 31.590 29.460 0.098 0.000 1.357 320 W HN 0.141 nan 8.180 nan 0.000 0.489 321 K N 6.560 126.642 120.400 -0.530 0.000 2.316 321 K HA 0.462 4.781 4.320 -0.000 0.000 0.267 321 K C -2.818 173.381 176.600 -0.669 0.000 1.025 321 K CA -1.601 54.431 56.287 -0.426 0.000 0.896 321 K CB 0.727 33.042 32.500 -0.307 0.000 1.124 321 K HN 0.272 nan 8.250 nan 0.000 0.451 322 P HA 0.019 nan 4.420 nan 0.000 0.262 322 P C -0.617 176.616 177.300 -0.112 0.000 1.182 322 P CA 0.087 63.165 63.100 -0.037 0.000 0.761 322 P CB 0.525 32.289 31.700 0.106 0.000 0.795 323 K N 2.088 122.453 120.400 -0.058 0.000 2.118 323 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 323 K C -0.637 175.958 176.600 -0.007 0.000 0.961 323 K CA -0.893 55.361 56.287 -0.057 0.000 0.876 323 K CB 1.517 33.990 32.500 -0.044 0.000 1.077 323 K HN 0.095 nan 8.250 nan 0.000 0.440 324 V N 3.954 123.861 119.914 -0.010 0.000 2.350 324 V HA 0.398 4.518 4.120 -0.000 0.000 0.285 324 V C 0.179 176.272 176.094 -0.001 0.000 1.014 324 V CA -0.867 61.431 62.300 -0.004 0.000 0.831 324 V CB 0.675 32.523 31.823 0.042 0.000 1.000 324 V HN 0.703 nan 8.190 nan 0.000 0.433 325 I N 1.955 122.516 120.570 -0.016 0.000 2.750 325 I HA 0.768 4.938 4.170 -0.000 0.000 0.308 325 I C -0.302 175.800 176.117 -0.025 0.000 1.016 325 I CA -1.117 60.178 61.300 -0.009 0.000 1.098 325 I CB 2.073 40.076 38.000 0.006 0.000 1.279 325 I HN 0.381 nan 8.210 nan 0.000 0.454 326 R N 4.365 124.856 120.500 -0.014 0.000 2.393 326 R HA 0.723 5.063 4.340 -0.000 0.000 0.310 326 R C -0.664 175.618 176.300 -0.029 0.000 0.968 326 R CA -0.634 55.452 56.100 -0.023 0.000 0.867 326 R CB 2.051 32.346 30.300 -0.007 0.000 1.124 326 R HN 0.766 nan 8.270 nan 0.000 0.450 327 I N -2.123 118.414 120.570 -0.055 0.000 3.002 327 I HA 0.679 4.849 4.170 -0.000 0.000 0.310 327 I C -0.734 175.349 176.117 -0.057 0.000 1.087 327 I CA -0.790 60.478 61.300 -0.053 0.000 1.017 327 I CB 2.615 40.567 38.000 -0.079 0.000 1.226 327 I HN 0.433 nan 8.210 nan 0.000 0.443 328 S N 2.138 117.798 115.700 -0.066 0.000 2.609 328 S HA 0.617 5.087 4.470 -0.000 0.000 0.250 328 S C 0.367 174.877 174.600 -0.149 0.000 1.112 328 S CA 0.028 58.185 58.200 -0.073 0.000 1.102 328 S CB 1.337 64.508 63.200 -0.049 0.000 1.124 328 S HN 1.010 nan 8.310 nan 0.000 0.460 329 A N 4.460 127.197 122.820 -0.138 0.000 2.125 329 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 329 A C 1.997 179.491 177.584 -0.151 0.000 1.156 329 A CA 1.287 53.164 52.037 -0.266 0.000 0.671 329 A CB -0.295 18.683 19.000 -0.036 0.000 0.794 329 A HN 0.803 nan 8.150 nan 0.000 0.459 330 R N 0.036 120.500 120.500 -0.060 0.000 2.055 330 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 330 R C 2.381 178.684 176.300 0.006 0.000 1.135 330 R CA 1.775 57.874 56.100 -0.001 0.000 0.959 330 R CB -0.144 30.158 30.300 0.003 0.000 0.854 330 R HN 0.622 nan 8.270 nan 0.000 0.431 331 S N -1.934 113.753 115.700 -0.022 0.000 2.517 331 S HA 0.190 4.660 4.470 -0.000 0.000 0.214 331 S C 1.340 175.942 174.600 0.004 0.000 0.991 331 S CA 0.394 58.596 58.200 0.004 0.000 0.906 331 S CB 1.044 64.247 63.200 0.004 0.000 0.789 331 S HN 0.580 nan 8.310 nan 0.000 0.513 332 G N 1.238 109.972 108.800 -0.110 0.000 2.225 332 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 332 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 332 G C -0.124 174.733 174.900 -0.071 0.000 0.988 332 G CA 0.236 45.237 45.100 -0.164 0.000 0.625 332 G HN 0.692 nan 8.290 nan 0.000 0.527 333 E N 0.799 120.979 120.200 -0.033 0.000 2.608 333 E HA 0.291 4.641 4.350 -0.000 0.000 0.259 333 E C 1.670 178.277 176.600 0.012 0.000 0.951 333 E CA 1.317 57.719 56.400 0.004 0.000 0.945 333 E CB -0.341 29.358 29.700 -0.001 0.000 0.916 333 E HN 1.552 nan 8.360 nan 0.000 0.477 334 G N 4.540 113.370 108.800 0.051 0.000 2.228 334 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.270 334 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.270 334 G C 0.929 175.907 174.900 0.130 0.000 0.976 334 G CA 0.592 45.736 45.100 0.074 0.000 0.636 334 G HN 0.650 nan 8.290 nan 0.000 0.542 335 I N 0.736 121.395 120.570 0.149 0.000 2.226 335 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 335 I C 2.770 179.121 176.117 0.390 0.000 1.100 335 I CA 1.828 63.298 61.300 0.282 0.000 1.374 335 I CB -0.538 37.590 38.000 0.214 0.000 1.057 335 I HN 0.272 nan 8.210 nan 0.000 0.413 336 S N 0.435 116.325 115.700 0.316 0.000 2.368 336 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 336 S C 2.351 177.138 174.600 0.312 0.000 1.029 336 S CA 1.588 59.985 58.200 0.327 0.000 0.988 336 S CB -0.373 62.971 63.200 0.239 0.000 0.838 336 S HN 0.629 nan 8.310 nan 0.000 0.462 337 E N 1.225 121.563 120.200 0.231 0.000 2.150 337 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 337 E C 1.737 178.468 176.600 0.217 0.000 0.985 337 E CA 1.398 57.909 56.400 0.186 0.000 0.814 337 E CB -0.698 29.079 29.700 0.130 0.000 0.752 337 E HN 0.625 nan 8.360 nan 0.000 0.466 338 M N -1.213 118.546 119.600 0.265 0.000 2.067 338 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 338 M C 2.423 178.976 176.300 0.422 0.000 1.069 338 M CA 2.165 57.634 55.300 0.281 0.000 1.117 338 M CB -0.221 32.533 32.600 0.257 0.000 1.334 338 M HN 0.684 nan 8.290 nan 0.000 0.407 339 W N 1.543 123.054 121.300 0.352 0.000 2.325 339 W HA -0.278 4.382 4.660 -0.000 0.000 0.299 339 W C 1.302 177.975 176.519 0.256 0.000 1.215 339 W CA 1.574 59.153 57.345 0.390 0.000 1.244 339 W CB -0.246 29.435 29.460 0.368 0.000 1.140 339 W HN 0.359 nan 8.180 nan 0.000 0.523 340 D N 0.356 120.837 120.400 0.136 0.000 2.117 340 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 340 D C 2.014 178.322 176.300 0.014 0.000 0.982 340 D CA 1.276 55.263 54.000 -0.023 0.000 0.828 340 D CB -0.362 40.477 40.800 0.064 0.000 0.967 340 D HN 0.113 nan 8.370 nan 0.000 0.464 341 K N 0.503 120.987 120.400 0.140 0.000 2.211 341 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 341 K C 2.151 178.872 176.600 0.201 0.000 1.050 341 K CA 0.414 56.856 56.287 0.259 0.000 0.945 341 K CB -0.385 32.321 32.500 0.343 0.000 0.732 341 K HN 0.297 nan 8.250 nan 0.000 0.451 342 M N 0.764 120.431 119.600 0.111 0.000 2.099 342 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 342 M C 2.032 178.248 176.300 -0.139 0.000 1.067 342 M CA 1.645 57.008 55.300 0.105 0.000 1.124 342 M CB -0.277 32.546 32.600 0.372 0.000 1.353 342 M HN 0.032 nan 8.290 nan 0.000 0.410 343 K N 0.135 120.274 120.400 -0.434 0.000 2.147 343 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 343 K C 1.442 177.871 176.600 -0.285 0.000 1.049 343 K CA 1.197 57.177 56.287 -0.512 0.000 0.936 343 K CB -0.210 31.929 32.500 -0.602 0.000 0.722 343 K HN 0.308 nan 8.250 nan 0.000 0.446 344 D N 0.557 120.882 120.400 -0.125 0.000 2.097 344 D HA -0.154 4.485 4.640 -0.000 0.000 0.197 344 D C 1.633 177.885 176.300 -0.080 0.000 0.984 344 D CA 0.841 54.835 54.000 -0.010 0.000 0.826 344 D CB -0.364 40.554 40.800 0.196 0.000 0.973 344 D HN 0.075 nan 8.370 nan 0.000 0.460 345 F N 1.704 121.395 119.950 -0.431 0.000 2.065 345 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 345 F C 2.491 177.998 175.800 -0.489 0.000 1.112 345 F CA 1.896 59.370 58.000 -0.876 0.000 1.212 345 F CB -0.267 38.036 39.000 -1.162 0.000 0.975 345 F HN -0.100 nan 8.300 nan 0.000 0.476 346 Q N 0.197 119.790 119.800 -0.345 0.000 2.045 346 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 346 Q C 1.898 177.673 176.000 -0.375 0.000 0.991 346 Q CA 2.317 57.819 55.803 -0.501 0.000 0.851 346 Q CB -0.362 27.834 28.738 -0.904 0.000 0.911 346 Q HN 0.445 nan 8.270 nan 0.000 0.418 347 D N 0.327 120.552 120.400 -0.292 0.000 2.123 347 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 347 D C 2.052 178.251 176.300 -0.170 0.000 0.992 347 D CA 1.019 54.903 54.000 -0.194 0.000 0.833 347 D CB -0.292 40.426 40.800 -0.137 0.000 0.954 347 D HN 0.305 nan 8.370 nan 0.000 0.455 348 L N 0.061 121.174 121.223 -0.183 0.000 2.056 348 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 348 L C 2.518 179.262 176.870 -0.210 0.000 1.078 348 L CA 0.705 55.461 54.840 -0.142 0.000 0.749 348 L CB -0.288 41.736 42.059 -0.059 0.000 0.901 348 L HN 0.030 nan 8.230 nan 0.000 0.433 349 M N -0.484 118.889 119.600 -0.378 0.000 2.117 349 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 349 M C 2.336 178.516 176.300 -0.200 0.000 1.065 349 M CA 1.820 56.900 55.300 -0.367 0.000 1.114 349 M CB -0.993 31.245 32.600 -0.603 0.000 1.361 349 M HN 0.242 nan 8.290 nan 0.000 0.408 350 L N -0.209 120.909 121.223 -0.174 0.000 1.988 350 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 350 L C 2.826 179.648 176.870 -0.080 0.000 1.071 350 L CA 1.320 56.096 54.840 -0.105 0.000 0.744 350 L CB -1.092 40.907 42.059 -0.099 0.000 0.893 350 L HN 0.257 nan 8.230 nan 0.000 0.433 351 A N 0.337 123.108 122.820 -0.082 0.000 1.903 351 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 351 A C 2.478 180.034 177.584 -0.047 0.000 1.191 351 A CA 2.533 54.536 52.037 -0.057 0.000 0.638 351 A CB -0.953 18.015 19.000 -0.053 0.000 0.823 351 A HN 0.567 nan 8.150 nan 0.000 0.451 352 S N -2.012 113.654 115.700 -0.057 0.000 2.481 352 S HA 0.304 4.774 4.470 -0.000 0.000 0.231 352 S C 1.616 176.196 174.600 -0.034 0.000 0.996 352 S CA 1.251 59.426 58.200 -0.041 0.000 0.942 352 S CB -0.476 62.697 63.200 -0.045 0.000 0.768 352 S HN 2.065 nan 8.310 nan 0.000 0.520 353 G N 1.002 109.778 108.800 -0.040 0.000 2.179 353 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 353 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 353 G C 0.566 175.452 174.900 -0.023 0.000 0.977 353 G CA 0.470 45.554 45.100 -0.026 0.000 0.641 353 G HN 0.562 nan 8.290 nan 0.000 0.533 354 E N -0.597 119.579 120.200 -0.039 0.000 2.150 354 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 354 E C 2.519 179.105 176.600 -0.023 0.000 0.985 354 E CA 1.011 57.392 56.400 -0.032 0.000 0.814 354 E CB 0.030 29.699 29.700 -0.052 0.000 0.752 354 E HN 0.594 nan 8.360 nan 0.000 0.466 355 L N 0.947 122.144 121.223 -0.043 0.000 2.027 355 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 355 L C 2.662 179.552 176.870 0.033 0.000 1.074 355 L CA 1.950 56.788 54.840 -0.002 0.000 0.745 355 L CB -0.473 41.574 42.059 -0.019 0.000 0.898 355 L HN 0.222 nan 8.230 nan 0.000 0.433 356 T N -2.620 111.948 114.554 0.023 0.000 2.821 356 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 356 T C 1.881 176.605 174.700 0.040 0.000 1.046 356 T CA 0.892 63.015 62.100 0.038 0.000 1.139 356 T CB -0.768 68.118 68.868 0.030 0.000 0.871 356 T HN 0.401 nan 8.240 nan 0.000 0.454 357 A N 2.075 124.913 122.820 0.029 0.000 1.902 357 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 357 A C 2.409 180.018 177.584 0.042 0.000 1.181 357 A CA 1.981 54.036 52.037 0.031 0.000 0.623 357 A CB -0.749 18.263 19.000 0.021 0.000 0.818 357 A HN 0.587 nan 8.150 nan 0.000 0.443 358 K N -0.664 119.765 120.400 0.048 0.000 2.025 358 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 358 K C 2.359 179.002 176.600 0.071 0.000 1.049 358 K CA 1.193 57.517 56.287 0.061 0.000 0.933 358 K CB -0.186 32.358 32.500 0.074 0.000 0.714 358 K HN 0.402 nan 8.250 nan 0.000 0.438 359 R N 0.239 120.786 120.500 0.078 0.000 2.091 359 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 359 R C 2.504 178.862 176.300 0.096 0.000 1.136 359 R CA 1.549 57.705 56.100 0.093 0.000 0.959 359 R CB -0.210 30.151 30.300 0.102 0.000 0.856 359 R HN 0.203 nan 8.270 nan 0.000 0.437 360 R N 0.607 121.155 120.500 0.080 0.000 2.096 360 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 360 R C 2.334 178.680 176.300 0.076 0.000 1.139 360 R CA 1.794 57.938 56.100 0.074 0.000 0.952 360 R CB -0.244 30.088 30.300 0.053 0.000 0.854 360 R HN 0.139 nan 8.270 nan 0.000 0.436 361 K N 0.916 121.356 120.400 0.067 0.000 2.026 361 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 361 K C 2.108 178.759 176.600 0.086 0.000 1.048 361 K CA 1.558 57.883 56.287 0.064 0.000 0.929 361 K CB 0.057 32.587 32.500 0.049 0.000 0.713 361 K HN 0.158 nan 8.250 nan 0.000 0.439 362 Q N 0.146 120.002 119.800 0.093 0.000 2.084 362 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 362 Q C 2.254 178.365 176.000 0.185 0.000 0.978 362 Q CA 1.897 57.766 55.803 0.108 0.000 0.844 362 Q CB 0.028 28.815 28.738 0.081 0.000 0.898 362 Q HN 0.437 nan 8.270 nan 0.000 0.426 363 Q N 0.267 120.186 119.800 0.200 0.000 2.079 363 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 363 Q C 1.917 178.040 176.000 0.206 0.000 0.974 363 Q CA 1.115 57.079 55.803 0.268 0.000 0.840 363 Q CB 0.089 28.941 28.738 0.189 0.000 0.898 363 Q HN 0.223 nan 8.270 nan 0.000 0.430 364 K N -0.076 120.412 120.400 0.147 0.000 2.057 364 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 364 K C 2.085 178.800 176.600 0.192 0.000 1.049 364 K CA 1.378 57.743 56.287 0.130 0.000 0.931 364 K CB -0.131 32.421 32.500 0.086 0.000 0.714 364 K HN 0.046 nan 8.250 nan 0.000 0.440 365 V N 0.352 120.384 119.914 0.198 0.000 2.343 365 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 365 V C 1.966 178.232 176.094 0.286 0.000 1.051 365 V CA 1.618 64.056 62.300 0.231 0.000 1.036 365 V CB -0.511 31.410 31.823 0.163 0.000 0.654 365 V HN 0.484 nan 8.190 nan 0.000 0.451 366 W N 0.333 121.667 121.300 0.056 0.000 2.378 366 W HA -0.140 4.520 4.660 -0.000 0.000 0.313 366 W C 2.352 178.875 176.519 0.008 0.000 1.197 366 W CA 1.515 58.871 57.345 0.019 0.000 1.304 366 W CB -0.484 28.981 29.460 0.008 0.000 1.148 366 W HN 0.123 nan 8.180 nan 0.000 0.494 367 M N -0.385 119.184 119.600 -0.051 0.000 2.117 367 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 367 M C 2.107 178.372 176.300 -0.058 0.000 1.065 367 M CA 1.608 56.789 55.300 -0.198 0.000 1.114 367 M CB -2.200 30.322 32.600 -0.130 0.000 1.361 367 M HN 0.398 nan 8.290 nan 0.000 0.408 368 W N 2.005 123.273 121.300 -0.053 0.000 2.358 368 W HA -0.241 4.419 4.660 -0.000 0.000 0.303 368 W C 1.533 178.032 176.519 -0.032 0.000 1.208 368 W CA 1.450 58.770 57.345 -0.041 0.000 1.274 368 W CB -0.424 29.024 29.460 -0.020 0.000 1.138 368 W HN 0.307 nan 8.180 nan 0.000 0.515 369 N N 1.027 119.537 118.700 -0.317 0.000 2.120 369 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 369 N C 1.929 177.231 175.510 -0.347 0.000 1.024 369 N CA 1.901 54.742 53.050 -0.349 0.000 0.852 369 N CB -1.075 37.387 38.487 -0.043 0.000 1.003 369 N HN 0.267 nan 8.380 nan 0.000 0.424 370 L N 0.417 121.487 121.223 -0.255 0.000 2.017 370 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 370 L C 2.104 178.788 176.870 -0.310 0.000 1.073 370 L CA 0.937 55.635 54.840 -0.236 0.000 0.745 370 L CB -0.410 41.490 42.059 -0.266 0.000 0.894 370 L HN 0.101 nan 8.230 nan 0.000 0.432 371 I N -0.565 119.778 120.570 -0.378 0.000 2.142 371 I HA -0.343 3.827 4.170 -0.000 0.000 0.240 371 I C 2.754 178.549 176.117 -0.536 0.000 1.078 371 I CA 1.371 62.444 61.300 -0.377 0.000 1.343 371 I CB -0.372 37.494 38.000 -0.224 0.000 1.046 371 I HN 0.355 nan 8.210 nan 0.000 0.405 372 Q N 0.908 120.141 119.800 -0.944 0.000 2.112 372 Q HA -0.312 4.027 4.340 -0.000 0.000 0.206 372 Q C 2.219 177.947 176.000 -0.454 0.000 0.987 372 Q CA 2.158 57.428 55.803 -0.888 0.000 0.858 372 Q CB -0.153 27.849 28.738 -1.227 0.000 0.905 372 Q HN 0.504 nan 8.270 nan 0.000 0.420 373 E N -0.572 119.405 120.200 -0.372 0.000 2.077 373 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 373 E C 1.880 178.363 176.600 -0.196 0.000 0.989 373 E CA 1.529 57.797 56.400 -0.221 0.000 0.800 373 E CB 0.022 29.623 29.700 -0.165 0.000 0.746 373 E HN 0.343 nan 8.360 nan 0.000 0.452 374 S N 0.236 115.782 115.700 -0.257 0.000 2.383 374 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 374 S C 2.125 176.447 174.600 -0.463 0.000 1.026 374 S CA 0.979 58.973 58.200 -0.343 0.000 0.981 374 S CB -0.176 62.798 63.200 -0.377 0.000 0.818 374 S HN 0.129 nan 8.310 nan 0.000 0.472 375 V N 2.437 122.142 119.914 -0.349 0.000 2.287 375 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 375 V C 2.199 178.228 176.094 -0.108 0.000 1.053 375 V CA 1.693 63.852 62.300 -0.235 0.000 1.027 375 V CB -0.785 30.918 31.823 -0.201 0.000 0.646 375 V HN 0.421 nan 8.190 nan 0.000 0.447 376 L N -0.512 120.646 121.223 -0.108 0.000 2.141 376 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 376 L C 2.495 179.420 176.870 0.091 0.000 1.094 376 L CA 1.453 56.291 54.840 -0.003 0.000 0.763 376 L CB -0.623 41.411 42.059 -0.040 0.000 0.908 376 L HN 0.385 nan 8.230 nan 0.000 0.437 377 E N -0.728 119.515 120.200 0.071 0.000 2.047 377 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 377 E C 2.076 178.839 176.600 0.272 0.000 0.987 377 E CA 1.152 57.645 56.400 0.155 0.000 0.799 377 E CB -0.191 29.610 29.700 0.168 0.000 0.752 377 E HN 0.617 nan 8.360 nan 0.000 0.449 378 H N -0.828 118.297 119.070 0.092 0.000 2.353 378 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 378 H C 1.996 177.450 175.328 0.210 0.000 1.090 378 H CA 0.986 57.117 56.048 0.138 0.000 1.327 378 H CB -0.051 29.786 29.762 0.125 0.000 1.383 378 H HN 0.139 nan 8.280 nan 0.000 0.508 379 F N 2.315 122.344 119.950 0.130 0.000 2.074 379 F HA -0.151 4.376 4.527 -0.000 0.000 0.293 379 F C 2.810 178.689 175.800 0.131 0.000 1.116 379 F CA 1.414 59.428 58.000 0.023 0.000 1.212 379 F CB -0.055 38.819 39.000 -0.209 0.000 0.998 379 F HN -0.070 nan 8.300 nan 0.000 0.471 380 R N -0.067 120.579 120.500 0.243 0.000 2.241 380 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 380 R C 1.447 177.788 176.300 0.068 0.000 1.101 380 R CA 1.771 57.952 56.100 0.135 0.000 0.995 380 R CB -1.299 29.093 30.300 0.153 0.000 0.870 380 R HN 0.446 nan 8.270 nan 0.000 0.463 381 T N -3.384 111.227 114.554 0.096 0.000 3.044 381 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 381 T C 0.397 175.128 174.700 0.053 0.000 1.081 381 T CA -0.237 61.902 62.100 0.064 0.000 1.040 381 T CB -0.301 68.607 68.868 0.067 0.000 0.962 381 T HN 0.370 nan 8.240 nan 0.000 0.506 382 H N 4.627 123.694 119.070 -0.006 0.000 3.107 382 H HA 0.159 4.715 4.556 -0.000 0.000 0.301 382 H C -1.186 174.107 175.328 -0.058 0.000 0.981 382 H CA -1.596 54.444 56.048 -0.013 0.000 1.443 382 H CB 0.909 30.719 29.762 0.080 0.000 1.479 382 H HN -0.002 nan 8.280 nan 0.000 0.564 383 P HA -0.252 nan 4.420 nan 0.000 0.216 383 P C 1.197 178.328 177.300 -0.281 0.000 1.154 383 P CA 2.402 65.304 63.100 -0.330 0.000 0.865 383 P CB 0.019 31.532 31.700 -0.312 0.000 0.789 384 T N -2.589 111.734 114.554 -0.385 0.000 2.867 384 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 384 T C 2.002 176.667 174.700 -0.058 0.000 1.057 384 T CA 1.086 63.098 62.100 -0.147 0.000 1.136 384 T CB -1.403 67.428 68.868 -0.060 0.000 0.874 384 T HN -0.089 nan 8.240 nan 0.000 0.466 385 V N 1.419 121.302 119.914 -0.051 0.000 2.255 385 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 385 V C 3.005 179.061 176.094 -0.063 0.000 1.038 385 V CA 1.721 63.965 62.300 -0.093 0.000 1.008 385 V CB -0.709 30.920 31.823 -0.324 0.000 0.645 385 V HN 0.356 nan 8.190 nan 0.000 0.449 386 R N -0.252 120.208 120.500 -0.067 0.000 2.112 386 R HA -0.207 4.132 4.340 -0.000 0.000 0.242 386 R C 2.459 178.741 176.300 -0.030 0.000 1.137 386 R CA 2.010 58.087 56.100 -0.040 0.000 0.944 386 R CB -0.348 29.924 30.300 -0.047 0.000 0.857 386 R HN 0.543 nan 8.270 nan 0.000 0.435 387 E N 0.185 120.359 120.200 -0.044 0.000 2.048 387 E HA -0.263 4.086 4.350 -0.000 0.000 0.202 387 E C 2.037 178.630 176.600 -0.012 0.000 1.021 387 E CA 1.460 57.842 56.400 -0.030 0.000 0.825 387 E CB -0.167 29.510 29.700 -0.039 0.000 0.756 387 E HN 0.413 nan 8.360 nan 0.000 0.454 388 Q N 0.067 119.864 119.800 -0.005 0.000 2.167 388 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 388 Q C 2.472 178.486 176.000 0.023 0.000 0.970 388 Q CA 0.487 56.298 55.803 0.013 0.000 0.855 388 Q CB -0.313 28.440 28.738 0.025 0.000 0.911 388 Q HN 0.408 nan 8.270 nan 0.000 0.438 389 I N 0.988 121.572 120.570 0.023 0.000 2.113 389 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 389 I C 0.118 176.252 176.117 0.028 0.000 1.064 389 I CA 1.950 63.271 61.300 0.035 0.000 1.320 389 I CB -1.833 36.190 38.000 0.038 0.000 1.028 389 I HN 0.156 nan 8.210 nan 0.000 0.406 390 P HA -0.155 nan 4.420 nan 0.000 0.214 390 P C 1.970 179.280 177.300 0.017 0.000 1.163 390 P CA 3.531 66.641 63.100 0.016 0.000 0.883 390 P CB -0.642 31.064 31.700 0.010 0.000 0.788 391 L N -1.674 119.558 121.223 0.016 0.000 2.043 391 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 391 L C 2.824 179.707 176.870 0.021 0.000 1.075 391 L CA 2.844 57.693 54.840 0.016 0.000 0.752 391 L CB -2.199 39.869 42.059 0.015 0.000 0.891 391 L HN 0.159 nan 8.230 nan 0.000 0.432 392 L N -0.918 120.321 121.223 0.027 0.000 2.056 392 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 392 L C 2.714 179.602 176.870 0.030 0.000 1.078 392 L CA 1.981 56.841 54.840 0.032 0.000 0.749 392 L CB -0.841 41.245 42.059 0.044 0.000 0.901 392 L HN 0.577 nan 8.230 nan 0.000 0.433 393 E N -1.222 118.995 120.200 0.029 0.000 2.106 393 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 393 E C 2.330 178.942 176.600 0.020 0.000 0.984 393 E CA 1.207 57.622 56.400 0.026 0.000 0.806 393 E CB -0.124 29.591 29.700 0.025 0.000 0.750 393 E HN 0.676 nan 8.360 nan 0.000 0.458 394 Q N 1.286 121.097 119.800 0.018 0.000 2.020 394 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 394 Q C 2.290 178.298 176.000 0.015 0.000 0.982 394 Q CA 2.474 58.286 55.803 0.015 0.000 0.838 394 Q CB -1.390 27.356 28.738 0.013 0.000 0.899 394 Q HN 0.376 nan 8.270 nan 0.000 0.423 395 K N 0.135 120.545 120.400 0.017 0.000 2.103 395 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 395 K C 2.466 179.076 176.600 0.016 0.000 1.048 395 K CA 1.652 57.949 56.287 0.016 0.000 0.930 395 K CB -1.273 31.238 32.500 0.019 0.000 0.716 395 K HN 0.511 nan 8.250 nan 0.000 0.444 396 V N 0.411 120.336 119.914 0.018 0.000 2.270 396 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 396 V C 2.488 178.591 176.094 0.014 0.000 1.043 396 V CA 1.753 64.064 62.300 0.017 0.000 1.014 396 V CB -0.441 31.394 31.823 0.020 0.000 0.645 396 V HN 0.546 nan 8.190 nan 0.000 0.447 397 L N -0.149 121.082 121.223 0.014 0.000 2.083 397 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 397 L C 2.366 179.242 176.870 0.010 0.000 1.083 397 L CA 1.727 56.574 54.840 0.012 0.000 0.752 397 L CB -0.341 41.725 42.059 0.012 0.000 0.899 397 L HN 0.181 nan 8.230 nan 0.000 0.433 398 I N -0.012 120.564 120.570 0.010 0.000 3.176 398 I HA 0.115 4.285 4.170 -0.000 0.000 0.275 398 I C 1.901 178.024 176.117 0.009 0.000 1.298 398 I CA 0.766 62.072 61.300 0.009 0.000 1.445 398 I CB -1.561 36.445 38.000 0.010 0.000 1.075 398 I HN 0.738 nan 8.210 nan 0.000 0.482 399 G N 0.069 108.875 108.800 0.010 0.000 2.143 399 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 399 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 399 G C 1.031 175.937 174.900 0.010 0.000 0.991 399 G CA 0.607 45.713 45.100 0.009 0.000 0.689 399 G HN 0.897 nan 8.290 nan 0.000 0.522 400 A N -1.522 121.304 122.820 0.011 0.000 2.123 400 A HA 0.662 4.982 4.320 -0.000 0.000 0.214 400 A C 0.805 178.396 177.584 0.013 0.000 1.152 400 A CA 1.637 53.681 52.037 0.011 0.000 0.728 400 A CB 0.241 19.248 19.000 0.012 0.000 0.814 400 A HN 1.317 nan 8.150 nan 0.000 0.464 401 L N -0.941 120.291 121.223 0.014 0.000 2.506 401 L HA 0.466 4.806 4.340 -0.000 0.000 0.257 401 L C -0.129 176.750 176.870 0.016 0.000 0.964 401 L CA -0.157 54.693 54.840 0.016 0.000 0.836 401 L CB 2.124 44.194 42.059 0.020 0.000 1.384 401 L HN 0.128 nan 8.230 nan 0.000 0.410 402 S N 2.358 118.068 115.700 0.015 0.000 2.616 402 S HA 0.589 5.059 4.470 -0.000 0.000 0.277 402 S C -2.154 172.456 174.600 0.017 0.000 1.234 402 S CA -1.034 57.174 58.200 0.014 0.000 1.028 402 S CB 1.130 64.337 63.200 0.012 0.000 0.988 402 S HN 0.591 nan 8.310 nan 0.000 0.522 403 P HA -0.006 nan 4.420 nan 0.000 0.216 403 P C 1.691 179.001 177.300 0.017 0.000 1.150 403 P CA 1.564 64.674 63.100 0.017 0.000 0.837 403 P CB -0.421 31.286 31.700 0.013 0.000 0.786 404 G N -0.289 108.518 108.800 0.012 0.000 2.418 404 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 404 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 404 G C 1.500 176.410 174.900 0.016 0.000 1.158 404 G CA 0.549 45.655 45.100 0.009 0.000 0.771 404 G HN 0.232 nan 8.290 nan 0.000 0.545 405 L N 0.617 121.851 121.223 0.020 0.000 2.109 405 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 405 L C 3.386 180.277 176.870 0.035 0.000 1.086 405 L CA 0.876 55.731 54.840 0.025 0.000 0.760 405 L CB -0.309 41.763 42.059 0.021 0.000 0.910 405 L HN 0.287 nan 8.230 nan 0.000 0.437 406 A N 0.101 122.943 122.820 0.036 0.000 1.883 406 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 406 A C 2.526 180.149 177.584 0.066 0.000 1.186 406 A CA 1.890 53.956 52.037 0.048 0.000 0.624 406 A CB -0.820 18.206 19.000 0.044 0.000 0.822 406 A HN 0.398 nan 8.150 nan 0.000 0.444 407 A N -0.179 122.673 122.820 0.054 0.000 1.902 407 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 407 A C 1.817 179.442 177.584 0.068 0.000 1.181 407 A CA 1.949 54.020 52.037 0.056 0.000 0.623 407 A CB -0.625 18.381 19.000 0.010 0.000 0.818 407 A HN 0.472 nan 8.150 nan 0.000 0.443 408 D N -0.968 119.464 120.400 0.052 0.000 2.104 408 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 408 D C 2.073 178.423 176.300 0.084 0.000 0.994 408 D CA 1.990 56.025 54.000 0.057 0.000 0.830 408 D CB -0.818 40.005 40.800 0.039 0.000 0.959 408 D HN 0.439 nan 8.370 nan 0.000 0.452 409 F N 1.056 121.054 119.950 0.080 0.000 2.161 409 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 409 F C 2.644 178.518 175.800 0.123 0.000 1.089 409 F CA 0.915 58.966 58.000 0.086 0.000 1.282 409 F CB -1.196 37.844 39.000 0.066 0.000 1.010 409 F HN -0.021 nan 8.300 nan 0.000 0.485 410 L N -0.765 120.555 121.223 0.162 0.000 2.027 410 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 410 L C 2.735 179.834 176.870 0.382 0.000 1.074 410 L CA 1.112 56.103 54.840 0.251 0.000 0.745 410 L CB -0.668 41.582 42.059 0.318 0.000 0.898 410 L HN 0.437 nan 8.230 nan 0.000 0.433 411 L N 0.261 121.694 121.223 0.351 0.000 2.046 411 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 411 L C 3.207 180.254 176.870 0.294 0.000 1.077 411 L CA 1.801 56.843 54.840 0.338 0.000 0.747 411 L CB -0.887 41.255 42.059 0.138 0.000 0.896 411 L HN 0.239 nan 8.230 nan 0.000 0.432 412 K N 0.291 120.808 120.400 0.195 0.000 2.026 412 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 412 K C 2.239 178.931 176.600 0.153 0.000 1.048 412 K CA 1.507 57.882 56.287 0.148 0.000 0.929 412 K CB -1.371 31.189 32.500 0.099 0.000 0.713 412 K HN 0.412 nan 8.250 nan 0.000 0.439 413 A N 0.110 123.026 122.820 0.159 0.000 1.883 413 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 413 A C 2.228 179.914 177.584 0.170 0.000 1.186 413 A CA 1.859 53.976 52.037 0.133 0.000 0.624 413 A CB -0.635 18.433 19.000 0.114 0.000 0.822 413 A HN 0.693 nan 8.150 nan 0.000 0.444 414 F N 0.546 120.538 119.950 0.070 0.000 2.075 414 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 414 F C 2.233 178.032 175.800 -0.003 0.000 1.113 414 F CA 2.282 60.284 58.000 0.002 0.000 1.218 414 F CB -0.185 38.820 39.000 0.008 0.000 0.984 414 F HN 0.114 nan 8.300 nan 0.000 0.472 415 K N 0.412 120.926 120.400 0.189 0.000 2.032 415 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 415 K C 1.401 177.996 176.600 -0.008 0.000 1.048 415 K CA 1.036 57.372 56.287 0.081 0.000 0.927 415 K CB -0.638 31.952 32.500 0.150 0.000 0.712 415 K HN 0.442 nan 8.250 nan 0.000 0.441 416 S N 0.000 115.715 115.700 0.025 0.000 2.498 416 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 416 S CA 0.000 58.208 58.200 0.013 0.000 1.107 416 S CB 0.000 63.218 63.200 0.030 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517