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 3eqv_1_A DATA FIRST_RESID 53 DATA SEQUENCE TYNFLKEQGD NRIVRTQALP ATRGTVSDRN GAVLALSAPT EXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XELKRHYPMG NLFAHVIGFT DIDGKGQEGL ELSLEDSLYG DATA SEQUENCE EDGAEVVLRD RQGNIVDSLD SPRNKAPQNG KDIILSLDQR IQTLAYEELN DATA SEQUENCE KAVEYHQAKA GTVVVLDART GEILALANTP AYDPNRPGRA DSEQRRNRAV DATA SEQUENCE TDMIEPGSAI KPFVIAKALD AGKTDLNERL NTQPYKIGPS PVRDTHVYPS DATA SEQUENCE LDVRGIMQKS SNVGTSKLSA RFGAEEMYDF YHELGIGVRM HSGFPGETAG DATA SEQUENCE LLRNWRRWRP IEQATMSFGY GLQLSLLQLA RAYTALTHDG VLLPLSFEKQ DATA SEQUENCE AVAPQGKRIF KEXTAREVRN LMVSVTEPGG TGTAGAVDGF DVGAKTGTAR DATA SEQUENCE KXXXXXXXXN KHVGTFIGFA PAKNPRVIVA VTIDEPTAHG YYGGVVAGSP DATA SEQUENCE FKKIMGGSLN ILGISPTKPL T 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.541 174.700 -0.266 0.000 1.109 53 T CA 0.000 61.980 62.100 -0.200 0.000 1.349 53 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 54 Y N 2.653 122.801 120.300 -0.254 0.000 2.811 54 Y HA -0.016 4.535 4.550 0.000 0.000 0.334 54 Y C 2.151 177.768 175.900 -0.473 0.000 1.247 54 Y CA 0.381 58.240 58.100 -0.403 0.000 1.526 54 Y CB 0.352 38.365 38.460 -0.745 0.000 1.284 54 Y HN 0.707 nan 8.280 nan 0.000 0.586 55 N N 2.163 120.796 118.700 -0.113 0.000 2.223 55 N HA -0.207 4.534 4.740 0.001 0.000 0.185 55 N C 1.543 177.045 175.510 -0.012 0.000 1.016 55 N CA 1.232 54.264 53.050 -0.031 0.000 0.863 55 N CB -0.073 38.460 38.487 0.077 0.000 0.983 55 N HN 0.719 nan 8.380 nan 0.000 0.429 56 F N -0.317 119.683 119.950 0.084 0.000 2.604 56 F HA 0.141 4.668 4.527 0.000 0.000 0.298 56 F C 1.550 177.379 175.800 0.047 0.000 1.131 56 F CA 0.265 58.296 58.000 0.051 0.000 1.457 56 F CB -0.421 38.597 39.000 0.031 0.000 1.095 56 F HN -0.086 nan 8.300 nan 0.000 0.574 57 L N 0.063 121.103 121.223 -0.305 0.000 2.567 57 L HA 0.196 4.536 4.340 0.001 0.000 0.225 57 L C 0.664 177.497 176.870 -0.062 0.000 1.119 57 L CA 0.153 54.906 54.840 -0.146 0.000 0.871 57 L CB -0.268 41.658 42.059 -0.222 0.000 1.036 57 L HN 0.009 nan 8.230 nan 0.000 0.459 58 K N 0.877 121.244 120.400 -0.054 0.000 2.087 58 K HA 0.193 4.513 4.320 0.001 0.000 0.255 58 K C 0.091 176.691 176.600 -0.000 0.000 0.988 58 K CA -0.552 55.718 56.287 -0.029 0.000 0.915 58 K CB 1.275 33.755 32.500 -0.034 0.000 1.043 58 K HN -0.073 nan 8.250 nan 0.000 0.457 59 E N 1.678 121.877 120.200 -0.001 0.000 2.437 59 E HA -0.114 4.237 4.350 0.001 0.000 0.263 59 E C -0.633 175.972 176.600 0.009 0.000 1.030 59 E CA 0.165 56.568 56.400 0.006 0.000 0.934 59 E CB 0.638 30.339 29.700 0.001 0.000 0.943 59 E HN 0.263 nan 8.360 nan 0.000 0.444 60 Q N 1.010 120.818 119.800 0.014 0.000 2.394 60 Q HA 0.434 4.775 4.340 0.001 0.000 0.248 60 Q C -0.046 175.960 176.000 0.010 0.000 0.992 60 Q CA 0.150 55.962 55.803 0.015 0.000 0.888 60 Q CB 1.567 30.315 28.738 0.017 0.000 1.257 60 Q HN 0.664 nan 8.270 nan 0.000 0.462 61 G N 0.030 108.836 108.800 0.010 0.000 2.827 61 G HA2 0.079 4.040 3.960 0.001 0.000 0.296 61 G HA3 0.079 4.040 3.960 0.001 0.000 0.296 61 G C -0.407 174.498 174.900 0.008 0.000 1.362 61 G CA -0.539 44.566 45.100 0.007 0.000 0.809 61 G HN 0.599 nan 8.290 nan 0.000 0.522 62 D N -0.532 119.872 120.400 0.006 0.000 2.221 62 D HA -0.120 4.521 4.640 0.001 0.000 0.204 62 D C 1.247 177.553 176.300 0.009 0.000 0.982 62 D CA 1.072 55.076 54.000 0.007 0.000 0.857 62 D CB 0.402 41.205 40.800 0.005 0.000 0.934 62 D HN 0.418 nan 8.370 nan 0.000 0.475 63 N N -0.347 118.358 118.700 0.009 0.000 2.184 63 N HA -0.005 4.735 4.740 0.001 0.000 0.206 63 N C -0.234 175.285 175.510 0.015 0.000 1.151 63 N CA -0.132 52.924 53.050 0.010 0.000 0.878 63 N CB 0.941 39.432 38.487 0.008 0.000 1.014 63 N HN 0.079 nan 8.380 nan 0.000 0.512 64 R N 0.986 121.496 120.500 0.016 0.000 2.507 64 R HA 0.397 4.737 4.340 0.001 0.000 0.298 64 R C -1.867 174.448 176.300 0.024 0.000 1.087 64 R CA -0.420 55.694 56.100 0.024 0.000 0.917 64 R CB 0.383 30.699 30.300 0.026 0.000 1.173 64 R HN -0.057 nan 8.270 nan 0.000 0.472 65 I N 4.094 124.680 120.570 0.026 0.000 2.418 65 I HA 0.242 4.412 4.170 0.001 0.000 0.287 65 I C -0.077 176.057 176.117 0.027 0.000 1.008 65 I CA -1.307 60.007 61.300 0.023 0.000 1.104 65 I CB 2.398 40.409 38.000 0.019 0.000 1.264 65 I HN 0.366 nan 8.210 nan 0.000 0.438 66 V N 6.809 126.740 119.914 0.028 0.000 2.585 66 V HA 0.232 4.353 4.120 0.001 0.000 0.296 66 V C 0.252 176.359 176.094 0.023 0.000 1.035 66 V CA 0.113 62.431 62.300 0.029 0.000 1.084 66 V CB 0.767 32.608 31.823 0.030 0.000 0.953 66 V HN 0.728 nan 8.190 nan 0.000 0.483 67 R N 2.948 123.461 120.500 0.022 0.000 2.533 67 R HA 0.448 4.789 4.340 0.001 0.000 0.288 67 R C -0.929 175.380 176.300 0.016 0.000 1.039 67 R CA -0.415 55.696 56.100 0.018 0.000 0.909 67 R CB 1.767 32.077 30.300 0.018 0.000 1.195 67 R HN 0.675 nan 8.270 nan 0.000 0.438 68 T N 3.993 118.556 114.554 0.015 0.000 2.743 68 T HA 0.148 4.499 4.350 0.001 0.000 0.293 68 T C -0.576 174.132 174.700 0.013 0.000 0.945 68 T CA -0.149 61.959 62.100 0.013 0.000 1.030 68 T CB 1.136 70.012 68.868 0.013 0.000 0.912 68 T HN 0.504 nan 8.240 nan 0.000 0.483 69 Q N 2.205 122.013 119.800 0.012 0.000 2.307 69 Q HA 0.624 4.965 4.340 0.001 0.000 0.262 69 Q C -0.573 175.434 176.000 0.013 0.000 0.961 69 Q CA -0.832 54.978 55.803 0.012 0.000 0.882 69 Q CB 1.111 29.855 28.738 0.010 0.000 1.264 69 Q HN 0.807 nan 8.270 nan 0.000 0.446 70 A N 4.683 127.512 122.820 0.016 0.000 2.488 70 A HA 0.317 4.638 4.320 0.001 0.000 0.249 70 A C -0.628 176.963 177.584 0.013 0.000 1.083 70 A CA -0.152 51.896 52.037 0.019 0.000 0.768 70 A CB 0.063 19.079 19.000 0.027 0.000 1.017 70 A HN 0.818 nan 8.150 nan 0.000 0.496 71 L N 5.472 126.702 121.223 0.011 0.000 2.297 71 L HA 0.321 4.661 4.340 0.001 0.000 0.277 71 L C -2.091 174.779 176.870 -0.001 0.000 1.040 71 L CA -1.850 52.992 54.840 0.003 0.000 0.867 71 L CB 1.271 43.330 42.059 -0.000 0.000 1.244 71 L HN 0.513 nan 8.230 nan 0.000 0.433 72 P HA 0.111 nan 4.420 nan 0.000 0.271 72 P C -0.204 177.061 177.300 -0.058 0.000 1.216 72 P CA -0.209 62.876 63.100 -0.026 0.000 0.771 72 P CB 1.276 32.958 31.700 -0.030 0.000 0.864 73 A N 3.437 126.201 122.820 -0.093 0.000 2.483 73 A HA 0.353 4.673 4.320 0.001 0.000 0.238 73 A C 0.777 178.257 177.584 -0.172 0.000 1.070 73 A CA 0.094 52.053 52.037 -0.129 0.000 0.770 73 A CB -0.451 18.451 19.000 -0.164 0.000 1.008 73 A HN 0.624 nan 8.150 nan 0.000 0.497 74 T N 1.008 115.483 114.554 -0.131 0.000 2.806 74 T HA 0.433 4.783 4.350 0.001 0.000 0.290 74 T C 0.269 174.876 174.700 -0.154 0.000 0.966 74 T CA -0.616 61.406 62.100 -0.130 0.000 1.060 74 T CB 0.335 69.155 68.868 -0.080 0.000 0.927 74 T HN 0.748 nan 8.240 nan 0.000 0.485 75 R N 2.539 122.934 120.500 -0.174 0.000 2.679 75 R HA 0.392 4.733 4.340 0.001 0.000 0.268 75 R C 1.078 177.329 176.300 -0.081 0.000 1.044 75 R CA 0.105 56.114 56.100 -0.152 0.000 1.105 75 R CB -0.105 30.120 30.300 -0.124 0.000 0.989 75 R HN 0.949 nan 8.270 nan 0.000 0.447 76 G N 1.470 110.240 108.800 -0.051 0.000 2.554 76 G HA2 0.053 4.014 3.960 0.001 0.000 0.238 76 G HA3 0.053 4.014 3.960 0.001 0.000 0.238 76 G C -0.226 174.661 174.900 -0.021 0.000 1.259 76 G CA -0.169 44.916 45.100 -0.026 0.000 0.843 76 G HN 0.693 nan 8.290 nan 0.000 0.582 77 T N -1.955 112.587 114.554 -0.020 0.000 2.928 77 T HA 0.549 4.900 4.350 0.001 0.000 0.284 77 T C -0.228 174.466 174.700 -0.010 0.000 1.008 77 T CA -0.786 61.301 62.100 -0.022 0.000 1.057 77 T CB 1.714 70.564 68.868 -0.030 0.000 1.018 77 T HN 0.380 nan 8.240 nan 0.000 0.493 78 V N 2.808 122.716 119.914 -0.010 0.000 2.417 78 V HA 0.580 4.701 4.120 0.001 0.000 0.291 78 V C 0.078 176.138 176.094 -0.057 0.000 1.024 78 V CA -0.684 61.607 62.300 -0.016 0.000 0.861 78 V CB 1.398 33.224 31.823 0.006 0.000 0.985 78 V HN 1.134 nan 8.190 nan 0.000 0.436 79 S N 2.564 118.228 115.700 -0.059 0.000 2.600 79 S HA 0.505 4.976 4.470 0.001 0.000 0.300 79 S C -0.603 173.938 174.600 -0.099 0.000 1.087 79 S CA -0.812 57.339 58.200 -0.083 0.000 0.965 79 S CB 1.838 65.011 63.200 -0.045 0.000 1.089 79 S HN 0.954 nan 8.310 nan 0.000 0.496 80 D N 0.369 120.699 120.400 -0.116 0.000 2.414 80 D HA 0.071 4.711 4.640 0.001 0.000 0.251 80 D C 1.214 177.513 176.300 -0.001 0.000 1.252 80 D CA -0.625 53.339 54.000 -0.060 0.000 0.999 80 D CB 0.396 41.178 40.800 -0.030 0.000 1.093 80 D HN 0.639 nan 8.370 nan 0.000 0.515 81 R N 0.220 120.740 120.500 0.034 0.000 2.189 81 R HA -0.067 4.274 4.340 0.001 0.000 0.223 81 R C 0.594 176.905 176.300 0.020 0.000 1.092 81 R CA 1.323 57.442 56.100 0.030 0.000 0.989 81 R CB -0.720 29.606 30.300 0.043 0.000 0.876 81 R HN 0.393 nan 8.270 nan 0.000 0.457 82 N N -0.530 118.182 118.700 0.020 0.000 2.236 82 N HA 0.169 4.910 4.740 0.001 0.000 0.196 82 N C 0.479 175.992 175.510 0.005 0.000 1.114 82 N CA 0.404 53.463 53.050 0.015 0.000 0.859 82 N CB 1.492 39.992 38.487 0.022 0.000 0.982 82 N HN 0.459 nan 8.380 nan 0.000 0.493 83 G N -0.044 108.754 108.800 -0.003 0.000 2.211 83 G HA2 -0.199 3.762 3.960 0.001 0.000 0.201 83 G HA3 -0.199 3.762 3.960 0.001 0.000 0.201 83 G C 0.203 175.090 174.900 -0.020 0.000 0.997 83 G CA -0.217 44.876 45.100 -0.012 0.000 0.652 83 G HN 0.463 nan 8.290 nan 0.000 0.500 84 A N 0.664 123.472 122.820 -0.020 0.000 2.524 84 A HA 0.566 4.886 4.320 0.001 0.000 0.250 84 A C 0.806 178.355 177.584 -0.059 0.000 1.078 84 A CA 0.547 52.568 52.037 -0.027 0.000 0.761 84 A CB 0.521 19.516 19.000 -0.008 0.000 1.012 84 A HN 1.175 nan 8.150 nan 0.000 0.500 85 V N 4.769 124.652 119.914 -0.051 0.000 2.508 85 V HA 0.090 4.211 4.120 0.001 0.000 0.281 85 V C 1.112 177.162 176.094 -0.075 0.000 1.041 85 V CA 0.263 62.527 62.300 -0.060 0.000 1.016 85 V CB 0.731 32.527 31.823 -0.043 0.000 0.984 85 V HN 0.872 nan 8.190 nan 0.000 0.478 86 L N 3.604 124.766 121.223 -0.102 0.000 2.577 86 L HA 0.552 4.892 4.340 0.001 0.000 0.225 86 L C 0.827 177.731 176.870 0.057 0.000 1.053 86 L CA 0.513 55.282 54.840 -0.119 0.000 0.866 86 L CB 0.317 42.154 42.059 -0.370 0.000 1.132 86 L HN 0.706 nan 8.230 nan 0.000 0.486 87 A N 1.358 124.195 122.820 0.028 0.000 2.459 87 A HA 0.740 5.061 4.320 0.001 0.000 0.296 87 A C -1.056 176.482 177.584 -0.076 0.000 1.039 87 A CA -0.398 51.641 52.037 0.003 0.000 0.698 87 A CB 1.713 20.815 19.000 0.169 0.000 1.261 87 A HN 0.167 nan 8.150 nan 0.000 0.405 88 L N -0.908 120.229 121.223 -0.143 0.000 2.568 88 L HA 0.908 5.249 4.340 0.001 0.000 0.257 88 L C -0.865 175.959 176.870 -0.076 0.000 1.024 88 L CA -0.687 54.102 54.840 -0.086 0.000 0.854 88 L CB 1.832 43.858 42.059 -0.054 0.000 1.460 88 L HN 0.411 nan 8.230 nan 0.000 0.409 89 S N 0.629 116.302 115.700 -0.045 0.000 2.509 89 S HA 0.910 5.380 4.470 0.001 0.000 0.297 89 S C -0.303 174.319 174.600 0.037 0.000 1.118 89 S CA -0.248 57.942 58.200 -0.018 0.000 1.074 89 S CB 1.624 64.789 63.200 -0.060 0.000 1.038 89 S HN 0.933 nan 8.310 nan 0.000 0.498 90 A N 3.460 126.346 122.820 0.110 0.000 2.414 90 A HA 0.829 5.149 4.320 0.001 0.000 0.306 90 A C -3.084 174.539 177.584 0.064 0.000 1.054 90 A CA -2.213 49.878 52.037 0.089 0.000 0.724 90 A CB 0.779 19.849 19.000 0.116 0.000 1.267 90 A HN 0.492 nan 8.150 nan 0.000 0.418 91 P HA 0.212 nan 4.420 nan 0.000 0.265 91 P C -0.284 177.036 177.300 0.033 0.000 1.193 91 P CA 0.571 63.682 63.100 0.017 0.000 0.765 91 P CB 0.544 32.247 31.700 0.005 0.000 0.823 92 T N 1.741 116.309 114.554 0.023 0.000 2.895 92 T HA 0.298 4.649 4.350 0.001 0.000 0.283 92 T C 0.205 174.916 174.700 0.019 0.000 1.014 92 T CA -0.910 61.205 62.100 0.026 0.000 1.037 92 T CB 0.960 69.835 68.868 0.012 0.000 1.006 92 T HN 0.334 nan 8.240 nan 0.000 0.468 165 L N 1.566 122.780 121.223 -0.016 0.000 2.399 165 L HA 0.524 4.864 4.340 0.001 0.000 0.265 165 L C 0.014 176.865 176.870 -0.032 0.000 1.089 165 L CA -0.069 54.756 54.840 -0.025 0.000 0.802 165 L CB 1.024 43.053 42.059 -0.050 0.000 1.180 165 L HN 0.525 nan 8.230 nan 0.000 0.454 166 K N 1.642 122.014 120.400 -0.046 0.000 2.316 166 K HA 0.395 4.716 4.320 0.001 0.000 0.251 166 K C -0.580 175.885 176.600 -0.226 0.000 0.934 166 K CA -0.835 55.373 56.287 -0.133 0.000 0.802 166 K CB 1.799 34.197 32.500 -0.171 0.000 1.171 166 K HN 0.449 nan 8.250 nan 0.000 0.426 167 R N 2.524 122.853 120.500 -0.285 0.000 2.357 167 R HA 0.236 4.577 4.340 0.001 0.000 0.296 167 R C -0.612 175.303 176.300 -0.642 0.000 1.052 167 R CA -0.273 55.596 56.100 -0.384 0.000 0.988 167 R CB 0.707 30.820 30.300 -0.311 0.000 1.025 167 R HN 0.637 nan 8.270 nan 0.000 0.469 168 H N 3.058 121.860 119.070 -0.447 0.000 2.538 168 H HA 0.238 4.795 4.556 0.001 0.000 0.353 168 H C -0.846 174.136 175.328 -0.576 0.000 1.109 168 H CA -0.471 55.362 56.048 -0.358 0.000 1.192 168 H CB 1.622 31.279 29.762 -0.177 0.000 1.555 168 H HN 0.478 nan 8.280 nan 0.000 0.518 169 Y N 2.761 123.120 120.300 0.099 0.000 2.587 169 Y HA 0.199 4.750 4.550 0.001 0.000 0.328 169 Y C -1.724 174.203 175.900 0.045 0.000 0.980 169 Y CA -2.186 55.945 58.100 0.052 0.000 1.272 169 Y CB 1.020 39.497 38.460 0.029 0.000 1.094 169 Y HN 0.487 nan 8.280 nan 0.000 0.503 170 P HA -0.142 nan 4.420 nan 0.000 0.220 170 P C 1.109 178.448 177.300 0.066 0.000 1.148 170 P CA 1.573 64.710 63.100 0.061 0.000 0.803 170 P CB 0.279 31.988 31.700 0.016 0.000 0.782 171 M N -1.662 117.994 119.600 0.093 0.000 2.505 171 M HA 0.190 4.671 4.480 0.001 0.000 0.230 171 M C 1.146 177.474 176.300 0.047 0.000 1.153 171 M CA 0.290 55.637 55.300 0.079 0.000 0.997 171 M CB -0.412 32.272 32.600 0.139 0.000 1.606 171 M HN 0.009 nan 8.290 nan 0.000 0.481 172 G N 2.861 111.699 108.800 0.063 0.000 2.583 172 G HA2 -0.391 3.569 3.960 0.001 0.000 0.292 172 G HA3 -0.391 3.569 3.960 0.001 0.000 0.292 172 G C 0.336 175.192 174.900 -0.074 0.000 1.203 172 G CA 0.624 45.728 45.100 0.007 0.000 0.987 172 G HN 0.724 nan 8.290 nan 0.000 0.554 173 N N 0.631 119.247 118.700 -0.140 0.000 2.461 173 N HA 0.175 4.916 4.740 0.001 0.000 0.188 173 N C 2.202 177.575 175.510 -0.229 0.000 1.134 173 N CA 0.804 53.723 53.050 -0.218 0.000 0.878 173 N CB 0.074 38.469 38.487 -0.154 0.000 0.972 173 N HN 0.475 nan 8.380 nan 0.000 0.456 174 L N 0.472 121.536 121.223 -0.266 0.000 1.990 174 L HA -0.076 4.265 4.340 0.001 0.000 0.213 174 L C 0.702 177.367 176.870 -0.341 0.000 1.072 174 L CA 1.800 56.404 54.840 -0.392 0.000 0.755 174 L CB -0.517 41.350 42.059 -0.319 0.000 0.889 174 L HN 0.182 nan 8.230 nan 0.000 0.432 175 F N -1.194 118.676 119.950 -0.134 0.000 2.837 175 F HA 0.364 4.892 4.527 0.001 0.000 0.298 175 F C 1.717 177.417 175.800 -0.166 0.000 1.161 175 F CA 0.191 58.140 58.000 -0.084 0.000 1.353 175 F CB -0.615 38.366 39.000 -0.032 0.000 0.951 175 F HN 0.071 nan 8.300 nan 0.000 0.508 176 A N 0.076 122.776 122.820 -0.201 0.000 1.859 176 A HA -0.271 4.049 4.320 0.001 0.000 0.217 176 A C 1.789 179.192 177.584 -0.302 0.000 1.198 176 A CA 2.258 53.980 52.037 -0.525 0.000 0.629 176 A CB -0.891 17.504 19.000 -1.008 0.000 0.830 176 A HN 0.537 nan 8.150 nan 0.000 0.446 177 H N -1.681 117.387 119.070 -0.004 0.000 2.395 177 H HA 0.037 4.593 4.556 0.001 0.000 0.299 177 H C 2.074 177.456 175.328 0.090 0.000 1.070 177 H CA 1.022 57.128 56.048 0.096 0.000 1.356 177 H CB -0.016 29.781 29.762 0.058 0.000 1.401 177 H HN 0.257 nan 8.280 nan 0.000 0.524 178 V N 0.775 120.816 119.914 0.213 0.000 2.237 178 V HA -0.224 3.897 4.120 0.001 0.000 0.245 178 V C 2.215 178.448 176.094 0.232 0.000 1.046 178 V CA 1.873 64.338 62.300 0.276 0.000 1.007 178 V CB -0.311 31.720 31.823 0.347 0.000 0.638 178 V HN 0.397 nan 8.190 nan 0.000 0.445 179 I N -0.989 119.671 120.570 0.150 0.000 2.406 179 I HA 0.176 4.346 4.170 0.001 0.000 0.249 179 I C 1.667 177.808 176.117 0.042 0.000 1.122 179 I CA 0.951 62.293 61.300 0.071 0.000 1.431 179 I CB -0.724 37.297 38.000 0.036 0.000 1.087 179 I HN 0.539 nan 8.210 nan 0.000 0.424 180 G N 1.769 110.600 108.800 0.051 0.000 2.528 180 G HA2 -0.305 3.656 3.960 0.001 0.000 0.262 180 G HA3 -0.305 3.656 3.960 0.001 0.000 0.262 180 G C -0.212 174.791 174.900 0.171 0.000 1.200 180 G CA 0.323 45.515 45.100 0.153 0.000 0.951 180 G HN 0.474 nan 8.290 nan 0.000 0.566 181 F N -3.497 116.483 119.950 0.049 0.000 2.985 181 F HA 0.836 5.364 4.527 0.001 0.000 0.322 181 F C -0.367 175.525 175.800 0.153 0.000 1.187 181 F CA -0.386 57.685 58.000 0.119 0.000 0.910 181 F CB 1.260 40.339 39.000 0.131 0.000 1.411 181 F HN 0.760 nan 8.300 nan 0.000 0.492 182 T N 0.591 115.382 114.554 0.394 0.000 2.907 182 T HA 0.395 4.746 4.350 0.001 0.000 0.292 182 T C -1.463 173.400 174.700 0.271 0.000 1.043 182 T CA -0.499 61.736 62.100 0.224 0.000 1.003 182 T CB 1.318 70.321 68.868 0.224 0.000 1.084 182 T HN 0.852 nan 8.240 nan 0.000 0.483 183 D N 1.899 122.396 120.400 0.161 0.000 2.423 183 D HA 0.141 4.781 4.640 0.001 0.000 0.255 183 D C 1.448 177.822 176.300 0.122 0.000 1.174 183 D CA -0.769 53.324 54.000 0.155 0.000 1.008 183 D CB 0.521 41.379 40.800 0.096 0.000 1.101 183 D HN 0.350 nan 8.370 nan 0.000 0.516 184 I N 0.188 120.816 120.570 0.097 0.000 2.381 184 I HA -0.282 3.888 4.170 0.001 0.000 0.255 184 I C 0.664 176.819 176.117 0.065 0.000 1.140 184 I CA 1.688 63.030 61.300 0.069 0.000 1.404 184 I CB -0.399 37.633 38.000 0.052 0.000 1.075 184 I HN 0.361 nan 8.210 nan 0.000 0.433 185 D N 0.294 120.738 120.400 0.074 0.000 2.328 185 D HA 0.254 4.894 4.640 0.001 0.000 0.226 185 D C 1.496 177.878 176.300 0.137 0.000 1.066 185 D CA 0.798 54.850 54.000 0.087 0.000 0.861 185 D CB -0.087 40.756 40.800 0.072 0.000 0.912 185 D HN 0.392 nan 8.370 nan 0.000 0.521 186 G N 0.850 109.726 108.800 0.127 0.000 2.160 186 G HA2 -0.348 3.612 3.960 0.001 0.000 0.251 186 G HA3 -0.348 3.612 3.960 0.001 0.000 0.251 186 G C 0.030 175.076 174.900 0.243 0.000 1.008 186 G CA -0.194 44.999 45.100 0.156 0.000 0.724 186 G HN 0.318 nan 8.290 nan 0.000 0.514 187 K N 0.590 121.092 120.400 0.170 0.000 2.201 187 K HA 0.518 4.839 4.320 0.001 0.000 0.278 187 K C 1.155 177.797 176.600 0.069 0.000 1.027 187 K CA -0.100 56.255 56.287 0.113 0.000 0.909 187 K CB 1.279 33.785 32.500 0.010 0.000 1.062 187 K HN 0.333 nan 8.250 nan 0.000 0.465 188 G N 1.540 110.376 108.800 0.059 0.000 2.287 188 G HA2 -0.160 3.800 3.960 0.001 0.000 0.235 188 G HA3 -0.160 3.800 3.960 0.001 0.000 0.235 188 G C 0.291 175.142 174.900 -0.081 0.000 1.258 188 G CA 0.201 45.298 45.100 -0.005 0.000 0.884 188 G HN 0.815 nan 8.290 nan 0.000 0.518 189 Q N 0.795 120.471 119.800 -0.207 0.000 2.534 189 Q HA 0.174 4.515 4.340 0.001 0.000 0.252 189 Q C 0.539 176.301 176.000 -0.395 0.000 0.850 189 Q CA 0.313 55.937 55.803 -0.298 0.000 0.974 189 Q CB 0.629 29.153 28.738 -0.357 0.000 1.205 189 Q HN 0.735 nan 8.270 nan 0.000 0.593 190 E N -1.011 118.845 120.200 -0.574 0.000 2.433 190 E HA 0.525 4.875 4.350 0.001 0.000 0.273 190 E C -0.369 176.126 176.600 -0.175 0.000 0.950 190 E CA -0.462 55.721 56.400 -0.362 0.000 0.796 190 E CB 1.918 31.368 29.700 -0.416 0.000 1.330 190 E HN 0.382 nan 8.360 nan 0.000 0.455 191 G N 0.330 109.113 108.800 -0.029 0.000 2.601 191 G HA2 -0.324 3.637 3.960 0.001 0.000 0.252 191 G HA3 -0.324 3.637 3.960 0.001 0.000 0.252 191 G C 0.588 175.491 174.900 0.005 0.000 1.294 191 G CA 0.099 45.234 45.100 0.058 0.000 0.912 191 G HN 0.477 nan 8.290 nan 0.000 0.574 192 L N 0.867 122.082 121.223 -0.014 0.000 2.275 192 L HA -0.018 4.322 4.340 0.001 0.000 0.215 192 L C 2.870 179.695 176.870 -0.075 0.000 1.119 192 L CA 1.561 56.312 54.840 -0.148 0.000 0.790 192 L CB -0.392 41.516 42.059 -0.252 0.000 0.919 192 L HN 0.593 nan 8.230 nan 0.000 0.443 193 E N 0.210 120.401 120.200 -0.015 0.000 2.077 193 E HA -0.243 4.108 4.350 0.001 0.000 0.193 193 E C 2.229 178.821 176.600 -0.013 0.000 0.989 193 E CA 1.100 57.510 56.400 0.018 0.000 0.800 193 E CB -0.152 29.586 29.700 0.063 0.000 0.746 193 E HN 0.495 nan 8.360 nan 0.000 0.452 194 L N 1.278 122.469 121.223 -0.054 0.000 2.005 194 L HA -0.167 4.173 4.340 0.001 0.000 0.207 194 L C 2.630 179.475 176.870 -0.041 0.000 1.072 194 L CA 1.967 56.773 54.840 -0.057 0.000 0.744 194 L CB -0.389 41.622 42.059 -0.080 0.000 0.895 194 L HN 0.163 nan 8.230 nan 0.000 0.433 195 S N -0.679 114.985 115.700 -0.059 0.000 2.428 195 S HA -0.083 4.387 4.470 0.001 0.000 0.230 195 S C 1.670 176.246 174.600 -0.041 0.000 1.014 195 S CA 0.531 58.697 58.200 -0.058 0.000 0.957 195 S CB -0.386 62.752 63.200 -0.104 0.000 0.784 195 S HN 0.485 nan 8.310 nan 0.000 0.499 196 L N 1.100 122.295 121.223 -0.047 0.000 2.628 196 L HA 0.318 4.659 4.340 0.001 0.000 0.229 196 L C 2.291 179.179 176.870 0.029 0.000 1.137 196 L CA 0.242 55.082 54.840 -0.000 0.000 0.909 196 L CB -0.306 41.752 42.059 -0.002 0.000 1.137 196 L HN 0.270 nan 8.230 nan 0.000 0.470 197 E N 1.309 121.525 120.200 0.026 0.000 2.169 197 E HA -0.292 4.059 4.350 0.001 0.000 0.202 197 E C 1.497 178.143 176.600 0.077 0.000 1.016 197 E CA 1.988 58.421 56.400 0.055 0.000 0.817 197 E CB 0.065 29.778 29.700 0.023 0.000 0.736 197 E HN 0.361 nan 8.360 nan 0.000 0.462 198 D N -0.799 119.629 120.400 0.048 0.000 2.097 198 D HA -0.109 4.532 4.640 0.001 0.000 0.195 198 D C 2.020 178.363 176.300 0.070 0.000 0.989 198 D CA 1.890 55.920 54.000 0.049 0.000 0.827 198 D CB -0.406 40.410 40.800 0.028 0.000 0.966 198 D HN 0.374 nan 8.370 nan 0.000 0.456 199 S N -0.582 115.155 115.700 0.061 0.000 2.501 199 S HA 0.016 4.487 4.470 0.001 0.000 0.220 199 S C 1.757 176.393 174.600 0.060 0.000 0.997 199 S CA -0.015 58.218 58.200 0.056 0.000 0.919 199 S CB 0.114 63.341 63.200 0.045 0.000 0.778 199 S HN 0.035 nan 8.310 nan 0.000 0.523 200 L N 0.026 121.294 121.223 0.075 0.000 2.298 200 L HA 0.382 4.722 4.340 0.001 0.000 0.209 200 L C 2.036 178.944 176.870 0.063 0.000 1.084 200 L CA 0.946 55.823 54.840 0.062 0.000 0.816 200 L CB -0.892 41.206 42.059 0.064 0.000 0.967 200 L HN 0.380 nan 8.230 nan 0.000 0.460 201 Y N -0.054 120.249 120.300 0.006 0.000 2.184 201 Y HA 0.266 4.816 4.550 0.001 0.000 0.290 201 Y C 1.657 177.559 175.900 0.003 0.000 1.129 201 Y CA 1.137 59.239 58.100 0.004 0.000 1.144 201 Y CB -0.178 38.284 38.460 0.003 0.000 0.995 201 Y HN 0.227 nan 8.280 nan 0.000 0.513 202 G N 0.271 109.142 108.800 0.118 0.000 2.527 202 G HA2 -0.225 3.735 3.960 0.001 0.000 0.227 202 G HA3 -0.225 3.735 3.960 0.001 0.000 0.227 202 G C -0.762 174.255 174.900 0.195 0.000 1.291 202 G CA -0.081 45.058 45.100 0.065 0.000 0.904 202 G HN 0.258 nan 8.290 nan 0.000 0.577 203 E N 1.070 121.335 120.200 0.109 0.000 2.343 203 E HA 0.271 4.621 4.350 0.001 0.000 0.260 203 E C -1.113 175.541 176.600 0.090 0.000 0.908 203 E CA -0.648 55.834 56.400 0.136 0.000 0.814 203 E CB 1.115 30.863 29.700 0.079 0.000 1.302 203 E HN 0.480 nan 8.360 nan 0.000 0.408 204 D N 1.779 122.264 120.400 0.141 0.000 2.472 204 D HA 0.117 4.758 4.640 0.001 0.000 0.237 204 D C 0.521 176.852 176.300 0.051 0.000 1.141 204 D CA 0.610 54.659 54.000 0.082 0.000 0.875 204 D CB 1.120 41.995 40.800 0.125 0.000 1.192 204 D HN 0.478 nan 8.370 nan 0.000 0.450 205 G N -0.608 108.208 108.800 0.027 0.000 2.613 205 G HA2 0.708 4.669 3.960 0.001 0.000 0.303 205 G HA3 0.708 4.669 3.960 0.001 0.000 0.303 205 G C -1.195 173.716 174.900 0.018 0.000 1.312 205 G CA -0.332 44.779 45.100 0.019 0.000 1.036 205 G HN 0.624 nan 8.290 nan 0.000 0.513 206 A N -0.642 122.185 122.820 0.012 0.000 2.612 206 A HA 0.788 5.108 4.320 0.001 0.000 0.293 206 A C -0.982 176.605 177.584 0.005 0.000 1.075 206 A CA -0.517 51.526 52.037 0.011 0.000 0.680 206 A CB 1.685 20.693 19.000 0.014 0.000 1.279 206 A HN 1.070 nan 8.150 nan 0.000 0.411 207 E N 0.163 120.365 120.200 0.004 0.000 2.366 207 E HA 0.628 4.978 4.350 0.001 0.000 0.278 207 E C -1.570 175.032 176.600 0.003 0.000 0.923 207 E CA -0.968 55.432 56.400 0.000 0.000 0.761 207 E CB 1.914 31.612 29.700 -0.004 0.000 1.231 207 E HN 0.397 nan 8.360 nan 0.000 0.443 208 V N 2.127 122.041 119.914 0.001 0.000 2.432 208 V HA 0.475 4.595 4.120 0.001 0.000 0.275 208 V C 0.285 176.382 176.094 0.006 0.000 1.043 208 V CA -0.500 61.803 62.300 0.006 0.000 0.925 208 V CB 0.701 32.528 31.823 0.006 0.000 0.985 208 V HN 0.611 nan 8.190 nan 0.000 0.466 209 V N 3.282 123.204 119.914 0.014 0.000 3.040 209 V HA 0.674 4.794 4.120 0.001 0.000 0.312 209 V C -0.775 175.337 176.094 0.030 0.000 1.115 209 V CA -1.013 61.298 62.300 0.018 0.000 0.998 209 V CB 2.235 34.067 31.823 0.015 0.000 1.042 209 V HN 0.632 nan 8.190 nan 0.000 0.433 210 L N 3.195 124.443 121.223 0.042 0.000 2.289 210 L HA 0.718 5.059 4.340 0.001 0.000 0.285 210 L C 0.278 177.171 176.870 0.040 0.000 1.049 210 L CA -0.538 54.331 54.840 0.049 0.000 0.804 210 L CB 1.540 43.642 42.059 0.073 0.000 1.195 210 L HN 0.997 nan 8.230 nan 0.000 0.428 211 R N 0.756 121.276 120.500 0.033 0.000 2.892 211 R HA 0.594 4.934 4.340 0.001 0.000 0.265 211 R C -1.313 175.002 176.300 0.025 0.000 1.025 211 R CA -0.960 55.156 56.100 0.027 0.000 0.982 211 R CB 1.673 31.985 30.300 0.021 0.000 1.185 211 R HN 0.509 nan 8.270 nan 0.000 0.484 212 D N 0.016 120.429 120.400 0.022 0.000 2.466 212 D HA 0.087 4.728 4.640 0.001 0.000 0.262 212 D C 0.590 176.899 176.300 0.015 0.000 1.177 212 D CA -0.982 53.029 54.000 0.018 0.000 1.035 212 D CB 0.686 41.497 40.800 0.017 0.000 1.105 212 D HN 0.727 nan 8.370 nan 0.000 0.551 213 R N -0.986 119.521 120.500 0.013 0.000 2.339 213 R HA -0.096 4.244 4.340 0.001 0.000 0.199 213 R C 0.994 177.300 176.300 0.010 0.000 1.018 213 R CA 0.847 56.954 56.100 0.011 0.000 1.036 213 R CB -0.258 30.047 30.300 0.009 0.000 0.899 213 R HN 0.344 nan 8.270 nan 0.000 0.473 214 Q N 0.113 119.919 119.800 0.011 0.000 2.282 214 Q HA 0.184 4.524 4.340 0.001 0.000 0.206 214 Q C 0.766 176.772 176.000 0.010 0.000 0.878 214 Q CA 0.814 56.623 55.803 0.010 0.000 0.944 214 Q CB 0.772 29.516 28.738 0.009 0.000 1.100 214 Q HN 0.574 nan 8.270 nan 0.000 0.509 215 G N 0.184 108.991 108.800 0.012 0.000 2.176 215 G HA2 -0.224 3.736 3.960 0.001 0.000 0.232 215 G HA3 -0.224 3.736 3.960 0.001 0.000 0.232 215 G C -0.311 174.597 174.900 0.013 0.000 0.986 215 G CA -0.074 45.033 45.100 0.012 0.000 0.643 215 G HN 0.310 nan 8.290 nan 0.000 0.522 216 N N 0.779 119.488 118.700 0.014 0.000 2.452 216 N HA 0.366 5.106 4.740 0.001 0.000 0.266 216 N C 0.332 175.853 175.510 0.019 0.000 1.175 216 N CA 0.007 53.066 53.050 0.015 0.000 0.945 216 N CB 0.900 39.396 38.487 0.016 0.000 1.063 216 N HN 0.228 nan 8.380 nan 0.000 0.472 217 I N 2.267 122.847 120.570 0.018 0.000 2.581 217 I HA -0.096 4.074 4.170 0.001 0.000 0.285 217 I C 1.482 177.616 176.117 0.027 0.000 1.129 217 I CA 0.322 61.635 61.300 0.021 0.000 1.397 217 I CB 0.620 38.630 38.000 0.016 0.000 1.399 217 I HN 0.332 nan 8.210 nan 0.000 0.537 218 V N 4.746 124.682 119.914 0.036 0.000 3.085 218 V HA 0.203 4.324 4.120 0.001 0.000 0.245 218 V C 0.311 176.445 176.094 0.066 0.000 1.114 218 V CA 1.038 63.367 62.300 0.049 0.000 1.108 218 V CB 0.027 31.881 31.823 0.051 0.000 0.798 218 V HN 0.723 nan 8.190 nan 0.000 0.471 219 D N -1.285 119.153 120.400 0.063 0.000 2.661 219 D HA 0.294 4.935 4.640 0.001 0.000 0.228 219 D C -1.184 175.131 176.300 0.026 0.000 1.210 219 D CA 0.028 54.067 54.000 0.064 0.000 0.826 219 D CB 2.544 43.422 40.800 0.130 0.000 1.542 219 D HN 0.051 nan 8.370 nan 0.000 0.447 220 S N 1.721 117.414 115.700 -0.011 0.000 2.438 220 S HA 0.545 5.015 4.470 0.001 0.000 0.316 220 S C -0.528 174.031 174.600 -0.070 0.000 1.084 220 S CA -0.665 57.515 58.200 -0.032 0.000 1.107 220 S CB 0.122 63.299 63.200 -0.038 0.000 0.981 220 S HN 0.278 nan 8.310 nan 0.000 0.466 221 L N 4.065 125.261 121.223 -0.045 0.000 2.292 221 L HA 0.434 4.775 4.340 0.001 0.000 0.284 221 L C 0.103 176.936 176.870 -0.063 0.000 1.065 221 L CA -1.046 53.761 54.840 -0.056 0.000 0.806 221 L CB 0.820 42.878 42.059 -0.002 0.000 1.175 221 L HN 0.570 nan 8.230 nan 0.000 0.431 222 D N 2.039 122.386 120.400 -0.088 0.000 2.493 222 D HA 0.166 4.807 4.640 0.001 0.000 0.240 222 D C -0.046 176.234 176.300 -0.034 0.000 1.142 222 D CA 0.603 54.563 54.000 -0.066 0.000 0.872 222 D CB 1.346 42.101 40.800 -0.075 0.000 1.173 222 D HN 0.420 nan 8.370 nan 0.000 0.467 223 S N 1.397 117.082 115.700 -0.026 0.000 2.556 223 S HA 0.333 4.804 4.470 0.001 0.000 0.280 223 S C -2.430 172.163 174.600 -0.012 0.000 1.141 223 S CA -1.027 57.165 58.200 -0.013 0.000 0.883 223 S CB 1.615 64.811 63.200 -0.007 0.000 1.103 223 S HN 0.010 nan 8.310 nan 0.000 0.453 224 P HA 0.148 nan 4.420 nan 0.000 0.237 224 P C 0.686 177.985 177.300 -0.003 0.000 1.178 224 P CA 0.408 63.504 63.100 -0.005 0.000 0.766 224 P CB 0.036 31.735 31.700 -0.003 0.000 0.876 225 R N -1.032 119.467 120.500 -0.002 0.000 2.297 225 R HA 0.104 4.445 4.340 0.001 0.000 0.197 225 R C 0.114 176.414 176.300 0.000 0.000 0.943 225 R CA -0.002 56.099 56.100 0.001 0.000 1.038 225 R CB -0.353 29.949 30.300 0.004 0.000 0.957 225 R HN 0.200 nan 8.270 nan 0.000 0.484 226 N N 2.574 121.271 118.700 -0.004 0.000 2.420 226 N HA 0.067 4.808 4.740 0.001 0.000 0.262 226 N C -0.570 174.938 175.510 -0.004 0.000 1.144 226 N CA 0.644 53.691 53.050 -0.006 0.000 0.952 226 N CB 0.812 39.291 38.487 -0.013 0.000 1.081 226 N HN -0.088 nan 8.380 nan 0.000 0.480 227 K N 0.839 121.238 120.400 -0.001 0.000 2.468 227 K HA 0.478 4.799 4.320 0.001 0.000 0.252 227 K C -0.660 175.940 176.600 0.001 0.000 0.932 227 K CA -0.736 55.552 56.287 0.001 0.000 0.794 227 K CB 2.686 35.190 32.500 0.006 0.000 1.241 227 K HN 0.487 nan 8.250 nan 0.000 0.428 228 A N 4.059 126.879 122.820 -0.001 0.000 2.407 228 A HA 0.407 4.727 4.320 0.001 0.000 0.248 228 A C -1.977 175.608 177.584 0.001 0.000 1.082 228 A CA -0.800 51.235 52.037 -0.002 0.000 0.785 228 A CB -0.455 18.542 19.000 -0.005 0.000 1.020 228 A HN 0.379 nan 8.150 nan 0.000 0.489 229 P HA 0.259 nan 4.420 nan 0.000 0.277 229 P C -1.156 176.141 177.300 -0.005 0.000 1.240 229 P CA -0.151 62.947 63.100 -0.002 0.000 0.798 229 P CB 0.696 32.388 31.700 -0.014 0.000 0.979 230 Q N 1.621 121.421 119.800 -0.000 0.000 2.348 230 Q HA 0.303 4.644 4.340 0.001 0.000 0.265 230 Q C -0.188 175.801 176.000 -0.018 0.000 0.998 230 Q CA -0.606 55.195 55.803 -0.003 0.000 0.831 230 Q CB 0.832 29.576 28.738 0.011 0.000 1.251 230 Q HN 0.341 nan 8.270 nan 0.000 0.456 231 N N 0.778 119.461 118.700 -0.029 0.000 2.415 231 N HA 0.134 4.875 4.740 0.001 0.000 0.248 231 N C 0.242 175.730 175.510 -0.037 0.000 1.271 231 N CA 0.193 53.215 53.050 -0.048 0.000 0.913 231 N CB 0.514 38.975 38.487 -0.044 0.000 1.129 231 N HN 0.696 nan 8.380 nan 0.000 0.444 232 G N 0.262 109.028 108.800 -0.057 0.000 2.636 232 G HA2 0.108 4.069 3.960 0.001 0.000 0.246 232 G HA3 0.108 4.069 3.960 0.001 0.000 0.246 232 G C 0.137 175.029 174.900 -0.012 0.000 1.216 232 G CA -0.081 45.003 45.100 -0.028 0.000 0.854 232 G HN 0.354 nan 8.290 nan 0.000 0.572 233 K N 0.475 120.878 120.400 0.005 0.000 2.298 233 K HA 0.207 4.527 4.320 0.001 0.000 0.280 233 K C -0.166 176.438 176.600 0.007 0.000 1.032 233 K CA -0.233 56.059 56.287 0.007 0.000 0.958 233 K CB 0.635 33.145 32.500 0.016 0.000 0.978 233 K HN 0.350 nan 8.250 nan 0.000 0.472 234 D N 2.274 122.675 120.400 0.002 0.000 2.302 234 D HA 0.196 4.836 4.640 0.001 0.000 0.248 234 D C -0.236 176.071 176.300 0.012 0.000 1.094 234 D CA -0.102 53.899 54.000 0.002 0.000 0.897 234 D CB 0.851 41.648 40.800 -0.006 0.000 1.200 234 D HN 0.420 nan 8.370 nan 0.000 0.429 235 I N 1.216 121.797 120.570 0.020 0.000 2.509 235 I HA 0.371 4.542 4.170 0.001 0.000 0.293 235 I C -1.070 175.062 176.117 0.026 0.000 1.020 235 I CA -0.826 60.495 61.300 0.035 0.000 1.088 235 I CB 1.187 39.231 38.000 0.073 0.000 1.267 235 I HN 0.209 nan 8.210 nan 0.000 0.430 236 I N 8.127 128.711 120.570 0.024 0.000 2.330 236 I HA 0.278 4.448 4.170 0.001 0.000 0.286 236 I C -0.082 176.059 176.117 0.040 0.000 1.025 236 I CA -0.387 60.924 61.300 0.017 0.000 1.197 236 I CB 0.911 38.914 38.000 0.005 0.000 1.358 236 I HN 0.432 nan 8.210 nan 0.000 0.467 237 L N 4.437 125.695 121.223 0.057 0.000 2.479 237 L HA 0.063 4.403 4.340 0.001 0.000 0.270 237 L C 1.616 178.538 176.870 0.086 0.000 1.236 237 L CA 0.088 54.993 54.840 0.108 0.000 0.823 237 L CB 0.604 42.731 42.059 0.114 0.000 1.098 237 L HN 0.739 nan 8.230 nan 0.000 0.500 238 S N 0.437 116.204 115.700 0.113 0.000 2.501 238 S HA 0.095 4.566 4.470 0.001 0.000 0.220 238 S C 0.464 175.137 174.600 0.122 0.000 0.997 238 S CA -0.302 57.950 58.200 0.088 0.000 0.919 238 S CB -0.132 63.110 63.200 0.070 0.000 0.778 238 S HN 0.313 nan 8.310 nan 0.000 0.523 239 L N 2.772 124.104 121.223 0.181 0.000 2.461 239 L HA 0.381 4.721 4.340 0.001 0.000 0.272 239 L C 0.264 177.264 176.870 0.217 0.000 1.197 239 L CA 0.404 55.387 54.840 0.238 0.000 0.836 239 L CB 0.263 42.566 42.059 0.407 0.000 1.105 239 L HN 0.182 nan 8.230 nan 0.000 0.477 240 D N 1.653 122.175 120.400 0.202 0.000 2.425 240 D HA 0.084 4.724 4.640 0.001 0.000 0.240 240 D C 0.515 176.935 176.300 0.199 0.000 1.080 240 D CA -0.354 53.741 54.000 0.158 0.000 0.836 240 D CB 1.452 42.307 40.800 0.092 0.000 1.125 240 D HN 0.616 nan 8.370 nan 0.000 0.525 241 Q N 3.565 123.519 119.800 0.257 0.000 2.173 241 Q HA -0.225 4.116 4.340 0.001 0.000 0.208 241 Q C 1.284 177.349 176.000 0.108 0.000 0.989 241 Q CA 1.497 57.466 55.803 0.277 0.000 0.872 241 Q CB 0.334 29.208 28.738 0.227 0.000 0.909 241 Q HN 0.472 nan 8.270 nan 0.000 0.420 242 R N -0.373 120.171 120.500 0.074 0.000 2.075 242 R HA -0.051 4.289 4.340 0.001 0.000 0.232 242 R C 2.308 178.617 176.300 0.015 0.000 1.126 242 R CA 1.446 57.567 56.100 0.035 0.000 0.963 242 R CB -0.129 30.188 30.300 0.029 0.000 0.858 242 R HN 0.329 nan 8.270 nan 0.000 0.435 243 I N 0.167 120.749 120.570 0.020 0.000 2.333 243 I HA -0.207 3.963 4.170 0.001 0.000 0.246 243 I C 2.529 178.632 176.117 -0.023 0.000 1.106 243 I CA 0.837 62.136 61.300 -0.001 0.000 1.411 243 I CB -0.159 37.845 38.000 0.007 0.000 1.082 243 I HN 0.098 nan 8.210 nan 0.000 0.420 244 Q N 1.063 120.836 119.800 -0.045 0.000 2.077 244 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 244 Q C 2.092 178.020 176.000 -0.121 0.000 0.989 244 Q CA 2.705 58.408 55.803 -0.166 0.000 0.853 244 Q CB -0.417 28.046 28.738 -0.459 0.000 0.907 244 Q HN 0.417 nan 8.270 nan 0.000 0.418 245 T N 0.923 115.426 114.554 -0.085 0.000 2.708 245 T HA -0.152 4.198 4.350 0.001 0.000 0.266 245 T C 1.669 176.394 174.700 0.041 0.000 1.037 245 T CA 1.275 63.355 62.100 -0.034 0.000 1.146 245 T CB -0.455 68.394 68.868 -0.031 0.000 0.865 245 T HN 0.347 nan 8.240 nan 0.000 0.435 246 L N 1.481 122.710 121.223 0.010 0.000 1.994 246 L HA 0.042 4.383 4.340 0.001 0.000 0.208 246 L C 2.651 179.522 176.870 0.001 0.000 1.071 246 L CA 2.050 56.892 54.840 0.002 0.000 0.745 246 L CB -0.973 41.072 42.059 -0.023 0.000 0.892 246 L HN 0.212 nan 8.230 nan 0.000 0.431 247 A N -1.090 121.725 122.820 -0.007 0.000 1.883 247 A HA -0.312 4.009 4.320 0.001 0.000 0.217 247 A C 2.335 179.925 177.584 0.010 0.000 1.186 247 A CA 2.005 54.034 52.037 -0.014 0.000 0.624 247 A CB -1.404 17.584 19.000 -0.022 0.000 0.822 247 A HN 0.723 nan 8.150 nan 0.000 0.444 248 Y N 0.604 120.850 120.300 -0.090 0.000 2.128 248 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 248 Y C 2.304 178.172 175.900 -0.053 0.000 1.154 248 Y CA 2.372 60.423 58.100 -0.082 0.000 1.149 248 Y CB -0.239 38.151 38.460 -0.117 0.000 0.976 248 Y HN 0.470 nan 8.280 nan 0.000 0.505 249 E N -0.202 120.074 120.200 0.126 0.000 2.028 249 E HA -0.199 4.152 4.350 0.001 0.000 0.191 249 E C 2.104 178.666 176.600 -0.064 0.000 0.988 249 E CA 1.300 57.722 56.400 0.037 0.000 0.799 249 E CB -0.095 29.657 29.700 0.087 0.000 0.755 249 E HN 0.498 nan 8.360 nan 0.000 0.447 250 E N 0.879 121.051 120.200 -0.047 0.000 2.153 250 E HA -0.161 4.189 4.350 0.001 0.000 0.194 250 E C 2.199 178.760 176.600 -0.065 0.000 0.988 250 E CA 0.435 56.801 56.400 -0.057 0.000 0.811 250 E CB -0.249 29.417 29.700 -0.056 0.000 0.746 250 E HN 0.285 nan 8.360 nan 0.000 0.466 251 L N 1.348 122.518 121.223 -0.089 0.000 1.994 251 L HA -0.204 4.137 4.340 0.001 0.000 0.208 251 L C 1.717 178.523 176.870 -0.106 0.000 1.071 251 L CA 1.446 56.232 54.840 -0.089 0.000 0.745 251 L CB -0.278 41.715 42.059 -0.110 0.000 0.892 251 L HN 0.107 nan 8.230 nan 0.000 0.431 252 N N 0.189 118.770 118.700 -0.199 0.000 2.244 252 N HA -0.169 4.572 4.740 0.001 0.000 0.183 252 N C 1.672 177.136 175.510 -0.076 0.000 1.016 252 N CA 0.986 53.930 53.050 -0.175 0.000 0.866 252 N CB -0.128 38.183 38.487 -0.293 0.000 0.980 252 N HN 0.357 nan 8.380 nan 0.000 0.430 253 K N 0.908 121.270 120.400 -0.065 0.000 2.026 253 K HA -0.017 4.303 4.320 0.001 0.000 0.208 253 K C 2.107 178.723 176.600 0.026 0.000 1.048 253 K CA 1.338 57.608 56.287 -0.028 0.000 0.929 253 K CB -0.169 32.298 32.500 -0.055 0.000 0.713 253 K HN 0.116 nan 8.250 nan 0.000 0.439 254 A N 1.017 123.863 122.820 0.043 0.000 1.865 254 A HA -0.165 4.156 4.320 0.001 0.000 0.217 254 A C 2.397 180.105 177.584 0.206 0.000 1.191 254 A CA 1.784 53.916 52.037 0.159 0.000 0.623 254 A CB -0.913 18.172 19.000 0.140 0.000 0.826 254 A HN 0.089 nan 8.150 nan 0.000 0.444 255 V N 0.143 120.121 119.914 0.106 0.000 2.332 255 V HA -0.236 3.885 4.120 0.001 0.000 0.248 255 V C 2.716 178.857 176.094 0.078 0.000 1.055 255 V CA 2.301 64.653 62.300 0.085 0.000 1.038 255 V CB -0.697 31.141 31.823 0.025 0.000 0.651 255 V HN 0.586 nan 8.190 nan 0.000 0.450 256 E N -0.751 119.484 120.200 0.058 0.000 2.072 256 E HA -0.218 4.132 4.350 0.001 0.000 0.191 256 E C 2.078 178.722 176.600 0.072 0.000 0.985 256 E CA 1.556 57.986 56.400 0.050 0.000 0.801 256 E CB -0.274 29.447 29.700 0.036 0.000 0.750 256 E HN 0.749 nan 8.360 nan 0.000 0.452 257 Y N 0.454 120.722 120.300 -0.052 0.000 2.163 257 Y HA -0.190 4.360 4.550 0.001 0.000 0.288 257 Y C 2.185 178.031 175.900 -0.089 0.000 1.136 257 Y CA 1.827 59.857 58.100 -0.116 0.000 1.147 257 Y CB -0.034 38.268 38.460 -0.265 0.000 0.987 257 Y HN 0.168 nan 8.280 nan 0.000 0.509 258 H N -0.091 119.008 119.070 0.047 0.000 2.547 258 H HA 0.012 4.568 4.556 0.001 0.000 0.266 258 H C 0.664 175.941 175.328 -0.085 0.000 0.988 258 H CA 1.017 57.034 56.048 -0.050 0.000 1.147 258 H CB 0.112 29.895 29.762 0.035 0.000 1.365 258 H HN 0.394 nan 8.280 nan 0.000 0.589 259 Q N -0.446 119.362 119.800 0.013 0.000 2.475 259 Q HA -0.165 4.175 4.340 0.001 0.000 0.280 259 Q C -0.242 175.775 176.000 0.029 0.000 1.234 259 Q CA 0.515 56.315 55.803 -0.005 0.000 0.873 259 Q CB -1.392 27.310 28.738 -0.060 0.000 1.256 259 Q HN 0.593 nan 8.270 nan 0.000 0.475 260 A N 0.043 122.901 122.820 0.064 0.000 2.346 260 A HA 0.355 4.675 4.320 0.001 0.000 0.252 260 A C 1.032 178.639 177.584 0.038 0.000 1.089 260 A CA 0.452 52.524 52.037 0.059 0.000 0.797 260 A CB 0.468 19.512 19.000 0.073 0.000 1.047 260 A HN 0.447 nan 8.150 nan 0.000 0.494 261 K N -0.145 120.275 120.400 0.033 0.000 2.116 261 K HA 0.338 4.659 4.320 0.001 0.000 0.203 261 K C 0.444 177.055 176.600 0.019 0.000 1.052 261 K CA 1.473 57.774 56.287 0.023 0.000 0.952 261 K CB -0.056 32.455 32.500 0.019 0.000 0.729 261 K HN 0.999 nan 8.250 nan 0.000 0.446 262 A N -0.876 121.955 122.820 0.018 0.000 2.536 262 A HA 0.672 4.993 4.320 0.001 0.000 0.293 262 A C -1.006 176.581 177.584 0.005 0.000 1.119 262 A CA -0.548 51.494 52.037 0.008 0.000 0.654 262 A CB 1.175 20.174 19.000 -0.000 0.000 1.291 262 A HN 0.302 nan 8.150 nan 0.000 0.439 263 G N -1.122 107.673 108.800 -0.008 0.000 2.673 263 G HA2 0.677 4.638 3.960 0.001 0.000 0.292 263 G HA3 0.677 4.638 3.960 0.001 0.000 0.292 263 G C -1.318 173.566 174.900 -0.028 0.000 1.450 263 G CA 0.109 45.202 45.100 -0.011 0.000 0.837 263 G HN 1.069 nan 8.290 nan 0.000 0.505 264 T N -0.397 114.142 114.554 -0.025 0.000 2.956 264 T HA 0.647 4.997 4.350 0.001 0.000 0.312 264 T C -1.006 173.684 174.700 -0.016 0.000 1.151 264 T CA -0.442 61.637 62.100 -0.035 0.000 1.024 264 T CB 2.023 70.861 68.868 -0.049 0.000 1.140 264 T HN 0.680 nan 8.240 nan 0.000 0.473 265 V N 2.418 122.322 119.914 -0.017 0.000 2.789 265 V HA 0.759 4.880 4.120 0.001 0.000 0.311 265 V C -0.800 175.293 176.094 -0.003 0.000 1.073 265 V CA -0.740 61.560 62.300 -0.001 0.000 0.921 265 V CB 2.204 34.023 31.823 -0.006 0.000 1.009 265 V HN 0.733 nan 8.190 nan 0.000 0.426 266 V N 4.235 124.158 119.914 0.015 0.000 2.638 266 V HA 0.627 4.748 4.120 0.001 0.000 0.306 266 V C -0.698 175.418 176.094 0.038 0.000 1.052 266 V CA -0.574 61.739 62.300 0.023 0.000 0.885 266 V CB 2.249 34.088 31.823 0.026 0.000 0.999 266 V HN 0.611 nan 8.190 nan 0.000 0.424 267 V N 6.034 125.972 119.914 0.039 0.000 2.588 267 V HA 0.595 4.715 4.120 0.001 0.000 0.304 267 V C -0.457 175.673 176.094 0.059 0.000 1.042 267 V CA -0.448 61.875 62.300 0.038 0.000 0.877 267 V CB 1.857 33.686 31.823 0.010 0.000 0.996 267 V HN 0.648 nan 8.190 nan 0.000 0.425 268 L N 2.546 123.810 121.223 0.068 0.000 2.323 268 L HA 0.603 4.944 4.340 0.001 0.000 0.265 268 L C -0.407 176.500 176.870 0.061 0.000 1.012 268 L CA -0.758 54.127 54.840 0.074 0.000 0.820 268 L CB 2.171 44.284 42.059 0.091 0.000 1.334 268 L HN 0.542 nan 8.230 nan 0.000 0.427 269 D N 1.246 121.675 120.400 0.049 0.000 2.338 269 D HA 0.168 4.809 4.640 0.001 0.000 0.255 269 D C 0.731 177.050 176.300 0.031 0.000 1.237 269 D CA -0.002 54.018 54.000 0.034 0.000 0.883 269 D CB 1.993 42.804 40.800 0.019 0.000 1.087 269 D HN 0.650 nan 8.370 nan 0.000 0.485 270 A N 5.244 128.093 122.820 0.048 0.000 2.125 270 A HA -0.155 4.166 4.320 0.001 0.000 0.219 270 A C 1.870 179.471 177.584 0.028 0.000 1.156 270 A CA 0.953 53.023 52.037 0.055 0.000 0.671 270 A CB 0.040 19.081 19.000 0.068 0.000 0.794 270 A HN 0.410 nan 8.150 nan 0.000 0.459 271 R N -1.290 119.210 120.500 0.000 0.000 2.335 271 R HA 0.073 4.414 4.340 0.001 0.000 0.210 271 R C 1.602 177.763 176.300 -0.233 0.000 0.892 271 R CA 1.474 57.552 56.100 -0.037 0.000 1.048 271 R CB -0.355 29.974 30.300 0.048 0.000 1.067 271 R HN 0.688 nan 8.270 nan 0.000 0.524 272 T N -5.757 108.704 114.554 -0.156 0.000 2.969 272 T HA 0.218 4.568 4.350 0.001 0.000 0.258 272 T C 1.315 175.943 174.700 -0.119 0.000 0.962 272 T CA 0.664 62.671 62.100 -0.154 0.000 0.903 272 T CB 0.816 69.640 68.868 -0.073 0.000 1.177 272 T HN 0.198 nan 8.240 nan 0.000 0.511 273 G N 1.705 110.461 108.800 -0.072 0.000 2.184 273 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 273 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 273 G C -0.173 174.734 174.900 0.012 0.000 0.975 273 G CA 0.254 45.342 45.100 -0.020 0.000 0.642 273 G HN 0.703 nan 8.290 nan 0.000 0.536 274 E N 0.075 120.278 120.200 0.004 0.000 2.415 274 E HA 0.320 4.670 4.350 0.001 0.000 0.263 274 E C 0.774 177.418 176.600 0.073 0.000 0.995 274 E CA -0.128 56.289 56.400 0.029 0.000 0.915 274 E CB 0.615 30.326 29.700 0.018 0.000 0.951 274 E HN 0.463 nan 8.360 nan 0.000 0.449 275 I N 4.393 125.036 120.570 0.121 0.000 2.471 275 I HA -0.075 4.096 4.170 0.001 0.000 0.286 275 I C 1.112 177.315 176.117 0.143 0.000 1.079 275 I CA 0.220 61.613 61.300 0.155 0.000 1.398 275 I CB 0.489 38.637 38.000 0.247 0.000 1.403 275 I HN 0.533 nan 8.210 nan 0.000 0.530 276 L N 6.009 127.300 121.223 0.112 0.000 2.470 276 L HA 0.451 4.791 4.340 0.001 0.000 0.219 276 L C 0.679 177.611 176.870 0.104 0.000 1.071 276 L CA 0.150 55.050 54.840 0.100 0.000 0.850 276 L CB 0.195 42.291 42.059 0.062 0.000 1.040 276 L HN 0.762 nan 8.230 nan 0.000 0.475 277 A N 0.287 123.158 122.820 0.086 0.000 2.594 277 A HA 0.676 4.996 4.320 0.001 0.000 0.296 277 A C -1.728 175.882 177.584 0.044 0.000 1.061 277 A CA -0.287 51.778 52.037 0.047 0.000 0.689 277 A CB 1.702 20.701 19.000 -0.002 0.000 1.280 277 A HN -0.009 nan 8.150 nan 0.000 0.406 278 L N 1.434 122.668 121.223 0.018 0.000 2.676 278 L HA 0.722 5.063 4.340 0.001 0.000 0.262 278 L C -0.574 176.290 176.870 -0.011 0.000 0.965 278 L CA -0.178 54.663 54.840 0.002 0.000 0.920 278 L CB 1.280 43.340 42.059 0.002 0.000 1.260 278 L HN 1.398 nan 8.230 nan 0.000 0.422 279 A N 4.131 126.947 122.820 -0.007 0.000 2.423 279 A HA 0.881 5.201 4.320 0.001 0.000 0.304 279 A C -1.423 176.176 177.584 0.026 0.000 1.104 279 A CA -0.736 51.324 52.037 0.038 0.000 0.757 279 A CB 1.837 20.864 19.000 0.045 0.000 1.313 279 A HN 0.680 nan 8.150 nan 0.000 0.423 280 N N 0.055 118.810 118.700 0.091 0.000 2.242 280 N HA 0.607 5.348 4.740 0.001 0.000 0.292 280 N C -1.498 174.068 175.510 0.092 0.000 1.125 280 N CA -0.307 52.739 53.050 -0.006 0.000 0.783 280 N CB 2.459 40.786 38.487 -0.268 0.000 1.558 280 N HN 0.620 nan 8.380 nan 0.000 0.472 281 T N 0.791 115.360 114.554 0.025 0.000 2.863 281 T HA 0.517 4.867 4.350 0.001 0.000 0.285 281 T C -2.622 172.102 174.700 0.041 0.000 1.009 281 T CA -1.371 60.754 62.100 0.042 0.000 0.989 281 T CB 2.352 71.203 68.868 -0.029 0.000 1.004 281 T HN 0.285 nan 8.240 nan 0.000 0.455 282 P HA 0.560 nan 4.420 nan 0.000 0.274 282 P C -0.850 176.599 177.300 0.248 0.000 1.237 282 P CA -0.404 62.765 63.100 0.116 0.000 0.793 282 P CB 0.862 32.618 31.700 0.093 0.000 0.977 283 A N 1.473 124.419 122.820 0.209 0.000 2.793 283 A HA 0.914 5.234 4.320 0.001 0.000 0.236 283 A C -1.208 176.487 177.584 0.185 0.000 1.242 283 A CA -0.496 51.651 52.037 0.184 0.000 0.885 283 A CB 0.787 19.789 19.000 0.003 0.000 1.436 283 A HN 0.687 nan 8.150 nan 0.000 0.483 284 Y N -2.200 118.040 120.300 -0.100 0.000 2.670 284 Y HA 0.663 5.214 4.550 0.001 0.000 0.334 284 Y C -1.237 174.599 175.900 -0.107 0.000 1.185 284 Y CA -1.291 56.755 58.100 -0.089 0.000 1.053 284 Y CB 0.940 39.334 38.460 -0.111 0.000 1.298 284 Y HN 0.479 nan 8.280 nan 0.000 0.459 285 D N 3.121 123.496 120.400 -0.041 0.000 2.347 285 D HA 0.306 4.947 4.640 0.001 0.000 0.235 285 D C -1.822 174.438 176.300 -0.068 0.000 1.149 285 D CA -2.754 51.182 54.000 -0.106 0.000 0.850 285 D CB 1.636 42.427 40.800 -0.014 0.000 1.061 285 D HN 0.389 nan 8.370 nan 0.000 0.487 286 P HA -0.072 nan 4.420 nan 0.000 0.226 286 P C 0.676 178.033 177.300 0.095 0.000 1.153 286 P CA 0.507 63.523 63.100 -0.139 0.000 0.777 286 P CB 0.441 31.814 31.700 -0.545 0.000 0.794 287 N N 0.249 119.047 118.700 0.163 0.000 2.459 287 N HA -0.058 4.682 4.740 0.001 0.000 0.181 287 N C 0.696 176.241 175.510 0.058 0.000 1.046 287 N CA 0.721 53.871 53.050 0.167 0.000 0.904 287 N CB 0.014 38.582 38.487 0.136 0.000 0.964 287 N HN 0.265 nan 8.380 nan 0.000 0.444 288 R N 0.442 120.953 120.500 0.019 0.000 2.681 288 R HA 0.194 4.535 4.340 0.001 0.000 0.277 288 R C -1.899 174.356 176.300 -0.074 0.000 1.563 288 R CA -0.933 55.156 56.100 -0.018 0.000 1.673 288 R CB 1.299 31.600 30.300 0.001 0.000 1.258 288 R HN 0.075 nan 8.270 nan 0.000 0.650 289 P HA 0.017 nan 4.420 nan 0.000 0.240 289 P C 1.104 178.164 177.300 -0.401 0.000 1.190 289 P CA 0.642 63.437 63.100 -0.508 0.000 0.781 289 P CB 0.516 31.426 31.700 -1.316 0.000 0.931 290 G N 1.653 110.328 108.800 -0.208 0.000 2.534 290 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 290 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 290 G C 1.473 176.320 174.900 -0.088 0.000 1.128 290 G CA 0.017 45.047 45.100 -0.116 0.000 0.784 290 G HN 0.368 nan 8.290 nan 0.000 0.542 291 R N -0.194 120.255 120.500 -0.086 0.000 2.432 291 R HA 0.518 4.859 4.340 0.001 0.000 0.260 291 R C 0.538 176.800 176.300 -0.063 0.000 0.935 291 R CA 0.124 56.191 56.100 -0.054 0.000 1.080 291 R CB 0.182 30.465 30.300 -0.028 0.000 1.155 291 R HN 0.105 nan 8.270 nan 0.000 0.531 292 A N 1.947 124.692 122.820 -0.125 0.000 2.354 292 A HA 0.168 4.488 4.320 0.001 0.000 0.281 292 A C -0.614 176.892 177.584 -0.129 0.000 1.174 292 A CA -0.385 51.560 52.037 -0.154 0.000 0.828 292 A CB 0.292 19.059 19.000 -0.387 0.000 1.099 292 A HN 0.278 nan 8.150 nan 0.000 0.516 293 D N 1.550 121.912 120.400 -0.063 0.000 2.429 293 D HA 0.002 4.642 4.640 0.001 0.000 0.233 293 D C 1.516 177.790 176.300 -0.044 0.000 1.202 293 D CA 1.243 55.222 54.000 -0.035 0.000 0.879 293 D CB 0.778 41.577 40.800 -0.002 0.000 1.212 293 D HN 0.473 nan 8.370 nan 0.000 0.465 294 S N 0.430 116.117 115.700 -0.021 0.000 2.368 294 S HA -0.150 4.320 4.470 0.001 0.000 0.225 294 S C 1.510 176.113 174.600 0.006 0.000 1.030 294 S CA 0.949 59.142 58.200 -0.011 0.000 0.999 294 S CB -0.167 63.031 63.200 -0.004 0.000 0.844 294 S HN 0.431 nan 8.310 nan 0.000 0.459 295 E N 1.019 121.227 120.200 0.014 0.000 2.150 295 E HA -0.127 4.223 4.350 0.001 0.000 0.193 295 E C 2.210 178.850 176.600 0.067 0.000 0.985 295 E CA 0.884 57.301 56.400 0.027 0.000 0.814 295 E CB -0.367 29.346 29.700 0.022 0.000 0.752 295 E HN 0.686 nan 8.360 nan 0.000 0.466 296 Q N 0.259 120.107 119.800 0.081 0.000 2.079 296 Q HA -0.039 4.302 4.340 0.001 0.000 0.200 296 Q C 2.145 178.334 176.000 0.314 0.000 0.974 296 Q CA 0.903 56.811 55.803 0.175 0.000 0.840 296 Q CB -0.040 28.769 28.738 0.118 0.000 0.898 296 Q HN 0.156 nan 8.270 nan 0.000 0.430 297 R N 0.372 120.927 120.500 0.093 0.000 2.236 297 R HA 0.052 4.393 4.340 0.001 0.000 0.208 297 R C 0.724 177.200 176.300 0.293 0.000 1.036 297 R CA -0.013 56.125 56.100 0.064 0.000 1.001 297 R CB 0.010 30.205 30.300 -0.175 0.000 0.896 297 R HN 0.022 nan 8.270 nan 0.000 0.464 298 R N 2.267 122.857 120.500 0.150 0.000 2.421 298 R HA -0.027 4.313 4.340 0.001 0.000 0.305 298 R C -0.249 175.953 176.300 -0.163 0.000 1.039 298 R CA 0.006 56.122 56.100 0.026 0.000 1.003 298 R CB 0.236 30.526 30.300 -0.016 0.000 0.959 298 R HN -0.118 nan 8.270 nan 0.000 0.427 299 N N 3.707 122.336 118.700 -0.119 0.000 2.895 299 N HA 0.025 4.765 4.740 0.001 0.000 0.277 299 N C 0.417 175.792 175.510 -0.224 0.000 1.185 299 N CA 0.108 53.011 53.050 -0.246 0.000 1.106 299 N CB 0.309 38.745 38.487 -0.085 0.000 1.422 299 N HN 0.553 nan 8.380 nan 0.000 0.521 300 R N 1.346 121.691 120.500 -0.259 0.000 2.103 300 R HA -0.170 4.170 4.340 0.001 0.000 0.242 300 R C 1.813 178.030 176.300 -0.138 0.000 1.142 300 R CA 1.759 57.761 56.100 -0.164 0.000 0.960 300 R CB -0.285 29.927 30.300 -0.147 0.000 0.858 300 R HN 0.506 nan 8.270 nan 0.000 0.439 301 A N 0.308 123.031 122.820 -0.161 0.000 2.032 301 A HA -0.145 4.176 4.320 0.001 0.000 0.221 301 A C 2.167 179.666 177.584 -0.142 0.000 1.165 301 A CA 1.687 53.641 52.037 -0.139 0.000 0.645 301 A CB -0.151 18.754 19.000 -0.158 0.000 0.807 301 A HN 0.178 nan 8.150 nan 0.000 0.453 302 V N -1.238 118.572 119.914 -0.173 0.000 3.048 302 V HA -0.048 4.073 4.120 0.001 0.000 0.241 302 V C 2.542 178.584 176.094 -0.086 0.000 1.129 302 V CA 1.804 64.014 62.300 -0.150 0.000 1.128 302 V CB 0.027 31.703 31.823 -0.246 0.000 0.849 302 V HN 0.767 nan 8.190 nan 0.000 0.475 303 T N -3.226 111.278 114.554 -0.084 0.000 3.037 303 T HA 0.096 4.447 4.350 0.001 0.000 0.252 303 T C 0.298 174.970 174.700 -0.048 0.000 1.073 303 T CA 0.155 62.221 62.100 -0.056 0.000 1.091 303 T CB 0.053 68.891 68.868 -0.051 0.000 0.935 303 T HN 0.270 nan 8.240 nan 0.000 0.488 304 D N 1.284 121.651 120.400 -0.055 0.000 2.233 304 D HA 0.452 5.092 4.640 0.001 0.000 0.240 304 D C -0.650 175.628 176.300 -0.037 0.000 1.074 304 D CA -0.279 53.695 54.000 -0.043 0.000 0.838 304 D CB 1.423 42.195 40.800 -0.047 0.000 1.124 304 D HN 0.267 nan 8.370 nan 0.000 0.475 305 M N 2.812 122.395 119.600 -0.029 0.000 2.185 305 M HA 0.378 4.859 4.480 0.001 0.000 0.357 305 M C -0.110 176.177 176.300 -0.021 0.000 1.260 305 M CA -0.250 55.035 55.300 -0.026 0.000 1.124 305 M CB 0.547 33.135 32.600 -0.020 0.000 1.600 305 M HN 0.367 nan 8.290 nan 0.000 0.467 306 I N -0.522 120.034 120.570 -0.023 0.000 2.892 306 I HA 0.530 4.701 4.170 0.001 0.000 0.306 306 I C -0.806 175.297 176.117 -0.024 0.000 1.078 306 I CA -1.057 60.234 61.300 -0.015 0.000 1.032 306 I CB 1.968 39.961 38.000 -0.012 0.000 1.229 306 I HN 0.527 nan 8.210 nan 0.000 0.435 307 E N 4.300 124.496 120.200 -0.007 0.000 2.223 307 E HA 0.188 4.538 4.350 0.001 0.000 0.282 307 E C -1.703 174.844 176.600 -0.088 0.000 1.046 307 E CA -1.574 54.802 56.400 -0.039 0.000 0.857 307 E CB 1.073 30.808 29.700 0.058 0.000 1.055 307 E HN 0.494 nan 8.360 nan 0.000 0.409 308 P HA -0.089 nan 4.420 nan 0.000 0.221 308 P C 0.904 178.112 177.300 -0.154 0.000 1.150 308 P CA 1.048 64.087 63.100 -0.101 0.000 0.800 308 P CB 0.263 31.926 31.700 -0.062 0.000 0.787 309 G N 0.583 109.168 108.800 -0.358 0.000 2.596 309 G HA2 -0.352 3.609 3.960 0.001 0.000 0.295 309 G HA3 -0.352 3.609 3.960 0.001 0.000 0.295 309 G C 1.222 176.023 174.900 -0.165 0.000 1.240 309 G CA 0.758 45.582 45.100 -0.461 0.000 0.985 309 G HN 0.218 nan 8.290 nan 0.000 0.555 310 S N 0.745 116.416 115.700 -0.049 0.000 2.465 310 S HA 0.033 4.503 4.470 0.001 0.000 0.241 310 S C 2.621 177.242 174.600 0.036 0.000 1.000 310 S CA 1.950 60.161 58.200 0.020 0.000 0.964 310 S CB -0.476 62.737 63.200 0.022 0.000 0.763 310 S HN 1.673 nan 8.310 nan 0.000 0.512 311 A N 0.918 123.758 122.820 0.032 0.000 2.125 311 A HA 0.079 4.400 4.320 0.001 0.000 0.219 311 A C 1.942 179.710 177.584 0.306 0.000 1.156 311 A CA 0.745 52.872 52.037 0.150 0.000 0.671 311 A CB -0.492 18.581 19.000 0.121 0.000 0.794 311 A HN 0.552 nan 8.150 nan 0.000 0.459 312 I N -1.185 119.518 120.570 0.221 0.000 2.876 312 I HA -0.119 4.052 4.170 0.001 0.000 0.264 312 I C 1.982 178.311 176.117 0.353 0.000 1.204 312 I CA 0.692 62.196 61.300 0.339 0.000 1.485 312 I CB -0.059 38.034 38.000 0.155 0.000 1.103 312 I HN 0.256 nan 8.210 nan 0.000 0.446 313 K N 1.073 121.598 120.400 0.207 0.000 2.074 313 K HA -0.179 4.142 4.320 0.001 0.000 0.209 313 K C -0.685 175.972 176.600 0.095 0.000 1.048 313 K CA 1.675 58.062 56.287 0.165 0.000 0.926 313 K CB -1.386 31.185 32.500 0.117 0.000 0.713 313 K HN 0.333 nan 8.250 nan 0.000 0.444 314 P HA -0.164 nan 4.420 nan 0.000 0.217 314 P C 0.839 177.978 177.300 -0.268 0.000 1.148 314 P CA 1.324 64.287 63.100 -0.228 0.000 0.828 314 P CB -0.022 31.408 31.700 -0.450 0.000 0.783 315 F N -1.577 118.431 119.950 0.098 0.000 2.293 315 F HA -0.102 4.426 4.527 0.001 0.000 0.297 315 F C 2.292 178.288 175.800 0.328 0.000 1.089 315 F CA 0.683 58.864 58.000 0.303 0.000 1.377 315 F CB -1.202 38.042 39.000 0.408 0.000 1.051 315 F HN -0.284 nan 8.300 nan 0.000 0.511 316 V N 0.578 120.732 119.914 0.400 0.000 2.307 316 V HA -0.287 3.834 4.120 0.001 0.000 0.245 316 V C 2.283 178.424 176.094 0.079 0.000 1.045 316 V CA 1.693 64.119 62.300 0.211 0.000 1.024 316 V CB -0.565 31.412 31.823 0.258 0.000 0.651 316 V HN 0.285 nan 8.190 nan 0.000 0.449 317 I N 0.625 121.232 120.570 0.062 0.000 2.163 317 I HA -0.280 3.891 4.170 0.001 0.000 0.243 317 I C 2.696 178.772 176.117 -0.069 0.000 1.085 317 I CA 1.657 62.958 61.300 0.002 0.000 1.347 317 I CB -0.645 37.341 38.000 -0.023 0.000 1.044 317 I HN 0.308 nan 8.210 nan 0.000 0.408 318 A N 0.673 123.390 122.820 -0.171 0.000 1.902 318 A HA -0.268 4.052 4.320 0.001 0.000 0.217 318 A C 2.272 179.732 177.584 -0.206 0.000 1.181 318 A CA 2.053 53.850 52.037 -0.399 0.000 0.623 318 A CB -0.446 17.946 19.000 -1.013 0.000 0.818 318 A HN 0.266 nan 8.150 nan 0.000 0.443 319 K N 0.261 120.631 120.400 -0.051 0.000 2.026 319 K HA 0.022 4.343 4.320 0.001 0.000 0.208 319 K C 2.031 178.654 176.600 0.038 0.000 1.048 319 K CA 1.720 57.929 56.287 -0.131 0.000 0.929 319 K CB -0.682 31.293 32.500 -0.875 0.000 0.713 319 K HN 0.303 nan 8.250 nan 0.000 0.439 320 A N 0.408 123.309 122.820 0.135 0.000 1.908 320 A HA -0.136 4.184 4.320 0.001 0.000 0.218 320 A C 2.076 179.732 177.584 0.119 0.000 1.181 320 A CA 1.609 53.805 52.037 0.265 0.000 0.627 320 A CB -0.693 18.419 19.000 0.187 0.000 0.818 320 A HN 0.302 nan 8.150 nan 0.000 0.445 321 L N -0.116 121.133 121.223 0.044 0.000 2.056 321 L HA -0.118 4.222 4.340 0.001 0.000 0.207 321 L C 2.051 178.941 176.870 0.033 0.000 1.078 321 L CA 2.347 57.192 54.840 0.009 0.000 0.749 321 L CB -0.912 41.120 42.059 -0.045 0.000 0.901 321 L HN 0.492 nan 8.230 nan 0.000 0.433 322 D N -1.055 119.381 120.400 0.060 0.000 2.144 322 D HA -0.103 4.537 4.640 0.001 0.000 0.200 322 D C 1.998 178.364 176.300 0.110 0.000 0.978 322 D CA 1.134 55.200 54.000 0.110 0.000 0.833 322 D CB 0.184 41.132 40.800 0.248 0.000 0.961 322 D HN 0.281 nan 8.370 nan 0.000 0.470 323 A N -0.975 121.929 122.820 0.141 0.000 2.218 323 A HA 0.434 4.754 4.320 0.001 0.000 0.209 323 A C 1.798 179.422 177.584 0.066 0.000 1.168 323 A CA 0.983 53.105 52.037 0.141 0.000 0.804 323 A CB -0.353 18.827 19.000 0.300 0.000 0.834 323 A HN 0.395 nan 8.150 nan 0.000 0.482 324 G N -0.324 108.504 108.800 0.047 0.000 2.136 324 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 324 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 324 G C 0.811 175.693 174.900 -0.030 0.000 0.989 324 G CA 0.582 45.686 45.100 0.006 0.000 0.682 324 G HN 0.410 nan 8.290 nan 0.000 0.522 325 K N -0.534 119.836 120.400 -0.051 0.000 2.366 325 K HA 0.110 4.430 4.320 0.001 0.000 0.198 325 K C 1.122 177.677 176.600 -0.076 0.000 1.044 325 K CA 1.222 57.431 56.287 -0.129 0.000 0.973 325 K CB 0.302 32.617 32.500 -0.309 0.000 0.767 325 K HN 0.479 nan 8.250 nan 0.000 0.475 326 T N 0.527 115.062 114.554 -0.030 0.000 2.812 326 T HA 0.285 4.635 4.350 0.001 0.000 0.294 326 T C -1.966 172.727 174.700 -0.013 0.000 1.159 326 T CA -0.816 61.272 62.100 -0.020 0.000 1.008 326 T CB 1.793 70.656 68.868 -0.008 0.000 1.289 326 T HN 0.206 nan 8.240 nan 0.000 0.514 327 D N 0.665 121.057 120.400 -0.013 0.000 2.744 327 D HA 0.272 4.913 4.640 0.001 0.000 0.304 327 D C 0.509 176.801 176.300 -0.012 0.000 1.179 327 D CA -0.629 53.364 54.000 -0.012 0.000 1.024 327 D CB 0.506 41.300 40.800 -0.011 0.000 1.453 327 D HN 0.390 nan 8.370 nan 0.000 0.529 328 L N 0.215 121.430 121.223 -0.013 0.000 2.551 328 L HA 0.160 4.501 4.340 0.001 0.000 0.228 328 L C 1.789 178.653 176.870 -0.011 0.000 1.153 328 L CA 0.908 55.740 54.840 -0.013 0.000 0.851 328 L CB -0.679 41.373 42.059 -0.012 0.000 0.959 328 L HN 0.395 nan 8.230 nan 0.000 0.451 329 N N -1.227 117.467 118.700 -0.010 0.000 2.415 329 N HA -0.030 4.710 4.740 0.001 0.000 0.174 329 N C 0.553 176.058 175.510 -0.008 0.000 1.048 329 N CA -0.162 52.883 53.050 -0.009 0.000 0.895 329 N CB 0.568 39.050 38.487 -0.008 0.000 1.036 329 N HN 0.301 nan 8.380 nan 0.000 0.449 330 E N 2.062 122.257 120.200 -0.010 0.000 2.465 330 E HA -0.029 4.321 4.350 0.001 0.000 0.260 330 E C -0.468 176.128 176.600 -0.007 0.000 0.980 330 E CA 0.224 56.618 56.400 -0.009 0.000 0.927 330 E CB 0.549 30.242 29.700 -0.012 0.000 0.934 330 E HN 0.077 nan 8.360 nan 0.000 0.459 331 R N 4.743 125.241 120.500 -0.004 0.000 2.295 331 R HA 0.316 4.657 4.340 0.001 0.000 0.324 331 R C -0.464 175.838 176.300 0.003 0.000 0.968 331 R CA -0.739 55.361 56.100 0.000 0.000 0.837 331 R CB 0.888 31.189 30.300 0.003 0.000 1.133 331 R HN 0.508 nan 8.270 nan 0.000 0.450 332 L N 2.639 123.867 121.223 0.008 0.000 2.334 332 L HA 0.224 4.565 4.340 0.001 0.000 0.277 332 L C 0.611 177.496 176.870 0.024 0.000 1.075 332 L CA -0.487 54.361 54.840 0.013 0.000 0.804 332 L CB 1.188 43.260 42.059 0.022 0.000 1.174 332 L HN 0.551 nan 8.230 nan 0.000 0.438 333 N N 1.597 120.307 118.700 0.018 0.000 2.442 333 N HA 0.028 4.769 4.740 0.001 0.000 0.265 333 N C 0.149 175.693 175.510 0.057 0.000 1.138 333 N CA 0.090 53.159 53.050 0.031 0.000 0.956 333 N CB 1.024 39.520 38.487 0.014 0.000 1.067 333 N HN 0.665 nan 8.380 nan 0.000 0.474 334 T N 0.117 114.725 114.554 0.091 0.000 3.331 334 T HA 0.105 4.456 4.350 0.001 0.000 0.282 334 T C 0.422 175.214 174.700 0.154 0.000 1.010 334 T CA -0.570 61.611 62.100 0.135 0.000 0.928 334 T CB 0.221 69.175 68.868 0.144 0.000 1.154 334 T HN 0.413 nan 8.240 nan 0.000 0.516 335 Q N 3.406 123.282 119.800 0.127 0.000 2.364 335 Q HA 0.312 4.652 4.340 0.001 0.000 0.267 335 Q C -2.356 173.741 176.000 0.162 0.000 0.999 335 Q CA -1.651 54.219 55.803 0.113 0.000 0.886 335 Q CB 0.543 29.332 28.738 0.085 0.000 1.243 335 Q HN 0.199 nan 8.270 nan 0.000 0.415 336 P HA -0.017 nan 4.420 nan 0.000 0.266 336 P C -1.476 175.917 177.300 0.156 0.000 1.195 336 P CA 0.406 63.554 63.100 0.079 0.000 0.768 336 P CB 0.094 31.792 31.700 -0.003 0.000 0.838 337 Y N 0.208 120.525 120.300 0.028 0.000 2.790 337 Y HA 0.749 5.299 4.550 0.001 0.000 0.323 337 Y C -0.658 175.265 175.900 0.038 0.000 1.230 337 Y CA -1.421 56.699 58.100 0.033 0.000 1.121 337 Y CB 1.355 39.840 38.460 0.041 0.000 1.328 337 Y HN 0.331 nan 8.280 nan 0.000 0.514 338 K N 1.184 121.674 120.400 0.150 0.000 2.427 338 K HA 0.654 4.975 4.320 0.001 0.000 0.252 338 K C -1.693 175.006 176.600 0.166 0.000 0.931 338 K CA -0.701 55.611 56.287 0.041 0.000 0.793 338 K CB 2.557 35.079 32.500 0.038 0.000 1.211 338 K HN 0.750 nan 8.250 nan 0.000 0.426 339 I N 3.434 124.061 120.570 0.095 0.000 2.313 339 I HA 0.219 4.389 4.170 0.001 0.000 0.286 339 I C 0.891 177.062 176.117 0.090 0.000 1.091 339 I CA 0.324 61.711 61.300 0.144 0.000 1.216 339 I CB 0.415 38.507 38.000 0.153 0.000 1.434 339 I HN 1.163 nan 8.210 nan 0.000 0.487 340 G N 7.691 116.544 108.800 0.088 0.000 2.557 340 G HA2 -0.267 3.693 3.960 0.001 0.000 0.292 340 G HA3 -0.267 3.693 3.960 0.001 0.000 0.292 340 G C -1.256 173.672 174.900 0.047 0.000 1.162 340 G CA 0.277 45.414 45.100 0.062 0.000 0.964 340 G HN 0.496 nan 8.290 nan 0.000 0.541 341 P HA 0.276 nan 4.420 nan 0.000 0.232 341 P C 0.569 177.876 177.300 0.012 0.000 1.170 341 P CA 0.954 64.066 63.100 0.021 0.000 0.824 341 P CB 0.275 31.985 31.700 0.017 0.000 0.896 342 S N 3.420 119.127 115.700 0.013 0.000 2.474 342 S HA 0.308 4.779 4.470 0.001 0.000 0.276 342 S C -2.245 172.340 174.600 -0.025 0.000 1.227 342 S CA -0.862 57.337 58.200 -0.001 0.000 1.050 342 S CB 0.412 63.617 63.200 0.008 0.000 0.939 342 S HN 0.193 nan 8.310 nan 0.000 0.490 343 P HA 0.288 nan 4.420 nan 0.000 0.278 343 P C -1.050 176.164 177.300 -0.144 0.000 1.238 343 P CA -0.446 62.597 63.100 -0.094 0.000 0.794 343 P CB 0.793 32.451 31.700 -0.070 0.000 0.955 344 V N 4.414 124.149 119.914 -0.299 0.000 2.407 344 V HA 0.513 4.633 4.120 0.001 0.000 0.291 344 V C 0.375 176.287 176.094 -0.302 0.000 1.018 344 V CA -0.421 61.678 62.300 -0.336 0.000 0.842 344 V CB 1.094 32.558 31.823 -0.598 0.000 0.996 344 V HN 0.709 nan 8.190 nan 0.000 0.426 345 R N 2.076 122.446 120.500 -0.217 0.000 2.707 345 R HA 0.731 5.071 4.340 0.001 0.000 0.272 345 R C -1.574 174.625 176.300 -0.168 0.000 1.011 345 R CA -0.980 55.028 56.100 -0.154 0.000 0.893 345 R CB 1.749 31.975 30.300 -0.124 0.000 1.233 345 R HN 0.393 nan 8.270 nan 0.000 0.464 346 D N 0.337 120.678 120.400 -0.098 0.000 2.466 346 D HA 0.206 4.846 4.640 0.001 0.000 0.262 346 D C 0.606 176.820 176.300 -0.145 0.000 1.177 346 D CA -0.546 53.407 54.000 -0.077 0.000 1.035 346 D CB 1.071 41.926 40.800 0.092 0.000 1.105 346 D HN 0.592 nan 8.370 nan 0.000 0.551 347 T N -0.695 113.752 114.554 -0.179 0.000 2.904 347 T HA -0.037 4.314 4.350 0.001 0.000 0.267 347 T C 0.508 174.832 174.700 -0.627 0.000 1.059 347 T CA 0.958 62.827 62.100 -0.385 0.000 1.137 347 T CB -0.085 68.523 68.868 -0.434 0.000 0.879 347 T HN 0.284 nan 8.240 nan 0.000 0.467 348 H N -0.337 118.607 119.070 -0.210 0.000 2.731 348 H HA 0.499 5.055 4.556 0.001 0.000 0.368 348 H C -0.761 174.210 175.328 -0.595 0.000 1.168 348 H CA -0.894 54.909 56.048 -0.408 0.000 1.181 348 H CB 1.479 30.934 29.762 -0.511 0.000 1.743 348 H HN -0.104 nan 8.280 nan 0.000 0.547 349 V N 2.974 122.682 119.914 -0.343 0.000 2.455 349 V HA 0.059 4.179 4.120 0.001 0.000 0.273 349 V C -0.644 175.198 176.094 -0.420 0.000 1.045 349 V CA -0.113 62.018 62.300 -0.281 0.000 0.976 349 V CB -0.708 31.043 31.823 -0.120 0.000 0.993 349 V HN 0.528 nan 8.190 nan 0.000 0.475 350 Y N 6.064 126.391 120.300 0.045 0.000 2.345 350 Y HA 0.352 4.902 4.550 0.001 0.000 0.331 350 Y C -1.693 174.225 175.900 0.031 0.000 0.959 350 Y CA -2.242 55.878 58.100 0.034 0.000 1.204 350 Y CB 1.477 39.957 38.460 0.034 0.000 1.135 350 Y HN 0.462 nan 8.280 nan 0.000 0.477 351 P HA -0.149 nan 4.420 nan 0.000 0.214 351 P C -0.064 177.291 177.300 0.092 0.000 1.163 351 P CA 1.448 64.602 63.100 0.090 0.000 0.883 351 P CB 0.339 32.076 31.700 0.062 0.000 0.788 352 S N -1.742 114.013 115.700 0.091 0.000 2.548 352 S HA 0.636 5.106 4.470 0.001 0.000 0.276 352 S C -1.241 173.390 174.600 0.052 0.000 1.129 352 S CA -0.858 57.380 58.200 0.064 0.000 0.931 352 S CB 0.796 64.020 63.200 0.039 0.000 1.068 352 S HN -0.119 nan 8.310 nan 0.000 0.480 353 L N 2.744 123.985 121.223 0.030 0.000 2.401 353 L HA 0.552 4.893 4.340 0.001 0.000 0.266 353 L C -0.537 176.328 176.870 -0.008 0.000 0.991 353 L CA -1.007 53.828 54.840 -0.008 0.000 0.818 353 L CB 2.062 44.092 42.059 -0.049 0.000 1.321 353 L HN 0.870 nan 8.230 nan 0.000 0.413 354 D N 1.093 121.483 120.400 -0.018 0.000 2.414 354 D HA 0.105 4.745 4.640 0.001 0.000 0.259 354 D C 0.973 177.261 176.300 -0.021 0.000 1.269 354 D CA -0.573 53.418 54.000 -0.015 0.000 1.028 354 D CB 0.719 41.510 40.800 -0.015 0.000 1.093 354 D HN 0.139 nan 8.370 nan 0.000 0.545 355 V N -0.332 119.572 119.914 -0.017 0.000 2.490 355 V HA -0.202 3.918 4.120 0.001 0.000 0.250 355 V C 2.678 178.755 176.094 -0.028 0.000 1.061 355 V CA 2.015 64.304 62.300 -0.018 0.000 1.064 355 V CB -0.851 30.962 31.823 -0.016 0.000 0.670 355 V HN 0.551 nan 8.190 nan 0.000 0.461 356 R N 0.175 120.657 120.500 -0.031 0.000 2.081 356 R HA -0.124 4.217 4.340 0.001 0.000 0.235 356 R C 2.371 178.639 176.300 -0.053 0.000 1.131 356 R CA 1.637 57.716 56.100 -0.036 0.000 0.960 356 R CB -0.646 29.637 30.300 -0.028 0.000 0.856 356 R HN 0.553 nan 8.270 nan 0.000 0.436 357 G N 0.638 109.398 108.800 -0.066 0.000 2.408 357 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 357 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 357 G C 1.427 176.244 174.900 -0.138 0.000 1.150 357 G CA 0.585 45.617 45.100 -0.112 0.000 0.776 357 G HN 0.244 nan 8.290 nan 0.000 0.542 358 I N -0.012 120.506 120.570 -0.087 0.000 2.226 358 I HA -0.195 3.976 4.170 0.001 0.000 0.245 358 I C 2.706 178.792 176.117 -0.051 0.000 1.100 358 I CA 1.354 62.617 61.300 -0.061 0.000 1.374 358 I CB -0.158 37.835 38.000 -0.013 0.000 1.057 358 I HN 0.202 nan 8.210 nan 0.000 0.413 359 M N 0.542 120.115 119.600 -0.045 0.000 2.059 359 M HA -0.266 4.214 4.480 0.001 0.000 0.259 359 M C 2.358 178.626 176.300 -0.053 0.000 1.072 359 M CA 1.917 57.192 55.300 -0.041 0.000 1.117 359 M CB -0.617 31.958 32.600 -0.040 0.000 1.320 359 M HN 0.154 nan 8.290 nan 0.000 0.408 360 Q N -0.282 119.478 119.800 -0.066 0.000 2.077 360 Q HA -0.228 4.112 4.340 0.001 0.000 0.206 360 Q C 1.338 177.291 176.000 -0.079 0.000 0.989 360 Q CA 1.702 57.465 55.803 -0.068 0.000 0.853 360 Q CB -0.024 28.669 28.738 -0.075 0.000 0.907 360 Q HN 0.350 nan 8.270 nan 0.000 0.418 361 K N -0.038 120.279 120.400 -0.138 0.000 2.426 361 K HA 0.097 4.417 4.320 0.001 0.000 0.193 361 K C 0.559 177.127 176.600 -0.053 0.000 1.028 361 K CA 0.315 56.504 56.287 -0.163 0.000 1.047 361 K CB 0.521 32.708 32.500 -0.523 0.000 0.821 361 K HN 0.120 nan 8.250 nan 0.000 0.513 362 S N 1.374 117.050 115.700 -0.041 0.000 3.706 362 S HA -0.150 4.320 4.470 0.001 0.000 0.363 362 S C 0.016 174.625 174.600 0.016 0.000 0.999 362 S CA 0.634 58.835 58.200 0.002 0.000 1.143 362 S CB -1.339 61.877 63.200 0.026 0.000 0.902 362 S HN 0.482 nan 8.310 nan 0.000 0.476 363 S N 0.960 116.660 115.700 0.000 0.000 2.481 363 S HA 0.226 4.696 4.470 0.001 0.000 0.282 363 S C 1.380 175.994 174.600 0.023 0.000 1.243 363 S CA -0.450 57.769 58.200 0.032 0.000 1.078 363 S CB 0.356 63.573 63.200 0.027 0.000 0.916 363 S HN 0.511 nan 8.310 nan 0.000 0.495 364 N N 4.389 123.043 118.700 -0.077 0.000 2.120 364 N HA -0.115 4.625 4.740 0.001 0.000 0.188 364 N C 1.785 177.291 175.510 -0.007 0.000 1.024 364 N CA 1.330 54.235 53.050 -0.242 0.000 0.852 364 N CB -0.734 37.275 38.487 -0.797 0.000 1.003 364 N HN 0.505 nan 8.380 nan 0.000 0.424 365 V N 0.904 120.838 119.914 0.035 0.000 2.233 365 V HA -0.190 3.931 4.120 0.001 0.000 0.247 365 V C 2.500 178.732 176.094 0.231 0.000 1.050 365 V CA 2.171 64.584 62.300 0.188 0.000 1.010 365 V CB -1.398 30.544 31.823 0.199 0.000 0.637 365 V HN 0.352 nan 8.190 nan 0.000 0.444 366 G N -0.380 108.513 108.800 0.156 0.000 2.446 366 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 366 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 366 G C 1.684 176.673 174.900 0.148 0.000 1.168 366 G CA 1.716 46.892 45.100 0.126 0.000 0.771 366 G HN 0.492 nan 8.290 nan 0.000 0.551 367 T N 1.430 116.086 114.554 0.171 0.000 2.708 367 T HA -0.174 4.177 4.350 0.001 0.000 0.266 367 T C 2.905 177.764 174.700 0.264 0.000 1.037 367 T CA 2.114 64.340 62.100 0.211 0.000 1.146 367 T CB -0.463 68.551 68.868 0.244 0.000 0.865 367 T HN 0.548 nan 8.240 nan 0.000 0.435 368 S N 1.657 117.560 115.700 0.339 0.000 2.383 368 S HA -0.040 4.430 4.470 0.001 0.000 0.227 368 S C 1.959 176.734 174.600 0.291 0.000 1.026 368 S CA 0.756 59.168 58.200 0.354 0.000 0.981 368 S CB -0.339 63.141 63.200 0.466 0.000 0.818 368 S HN 0.419 nan 8.310 nan 0.000 0.472 369 K N 0.979 121.535 120.400 0.260 0.000 2.057 369 K HA 0.060 4.380 4.320 0.001 0.000 0.207 369 K C 2.115 178.785 176.600 0.115 0.000 1.049 369 K CA 1.508 57.882 56.287 0.145 0.000 0.931 369 K CB -0.469 32.081 32.500 0.082 0.000 0.714 369 K HN 0.395 nan 8.250 nan 0.000 0.440 370 L N 0.341 121.647 121.223 0.138 0.000 2.109 370 L HA -0.153 4.188 4.340 0.001 0.000 0.207 370 L C 2.679 179.681 176.870 0.220 0.000 1.086 370 L CA 0.930 55.850 54.840 0.133 0.000 0.760 370 L CB -0.436 41.703 42.059 0.133 0.000 0.910 370 L HN 0.217 nan 8.230 nan 0.000 0.437 371 S N 0.321 116.172 115.700 0.252 0.000 2.368 371 S HA -0.158 4.312 4.470 0.001 0.000 0.225 371 S C 2.044 176.830 174.600 0.310 0.000 1.030 371 S CA 1.105 59.492 58.200 0.312 0.000 0.999 371 S CB -0.121 63.237 63.200 0.263 0.000 0.844 371 S HN 0.396 nan 8.310 nan 0.000 0.459 372 A N 1.499 124.449 122.820 0.217 0.000 2.216 372 A HA 0.064 4.385 4.320 0.001 0.000 0.214 372 A C 1.975 179.607 177.584 0.080 0.000 1.160 372 A CA 0.537 52.673 52.037 0.164 0.000 0.725 372 A CB -0.421 18.663 19.000 0.141 0.000 0.784 372 A HN 0.626 nan 8.150 nan 0.000 0.472 373 R N -1.388 119.118 120.500 0.010 0.000 2.310 373 R HA 0.210 4.551 4.340 0.001 0.000 0.202 373 R C -0.930 175.125 176.300 -0.409 0.000 0.933 373 R CA 0.197 56.174 56.100 -0.205 0.000 1.054 373 R CB -0.171 29.950 30.300 -0.299 0.000 0.985 373 R HN 0.505 nan 8.270 nan 0.000 0.489 374 F N -0.285 119.670 119.950 0.009 0.000 2.563 374 F HA 0.448 4.975 4.527 0.001 0.000 0.316 374 F C 1.152 176.965 175.800 0.021 0.000 1.076 374 F CA -1.078 56.916 58.000 -0.010 0.000 0.921 374 F CB 1.424 40.402 39.000 -0.036 0.000 1.209 374 F HN -0.110 nan 8.300 nan 0.000 0.462 375 G N 0.451 109.357 108.800 0.178 0.000 2.636 375 G HA2 0.371 4.332 3.960 0.001 0.000 0.246 375 G HA3 0.371 4.332 3.960 0.001 0.000 0.246 375 G C 0.790 175.749 174.900 0.098 0.000 1.216 375 G CA -0.016 45.143 45.100 0.098 0.000 0.854 375 G HN 0.921 nan 8.290 nan 0.000 0.572 376 A N -0.307 122.572 122.820 0.099 0.000 1.908 376 A HA -0.089 4.232 4.320 0.001 0.000 0.218 376 A C 2.074 179.453 177.584 -0.342 0.000 1.181 376 A CA 2.081 54.181 52.037 0.105 0.000 0.627 376 A CB -0.494 18.651 19.000 0.241 0.000 0.818 376 A HN 0.786 nan 8.150 nan 0.000 0.445 377 E N -0.520 119.249 120.200 -0.719 0.000 2.150 377 E HA -0.223 4.128 4.350 0.001 0.000 0.193 377 E C 1.988 178.235 176.600 -0.589 0.000 0.985 377 E CA 1.229 56.824 56.400 -1.342 0.000 0.814 377 E CB -0.100 28.442 29.700 -1.929 0.000 0.752 377 E HN 0.777 nan 8.360 nan 0.000 0.466 378 E N -0.430 119.579 120.200 -0.318 0.000 2.072 378 E HA -0.180 4.171 4.350 0.001 0.000 0.190 378 E C 2.006 178.518 176.600 -0.147 0.000 0.982 378 E CA 0.924 57.223 56.400 -0.167 0.000 0.803 378 E CB 0.094 29.772 29.700 -0.036 0.000 0.755 378 E HN 0.201 nan 8.360 nan 0.000 0.453 379 M N -0.063 119.487 119.600 -0.083 0.000 2.086 379 M HA -0.161 4.319 4.480 0.001 0.000 0.261 379 M C 2.187 178.511 176.300 0.039 0.000 1.067 379 M CA 1.468 56.730 55.300 -0.064 0.000 1.116 379 M CB -1.287 31.463 32.600 0.249 0.000 1.348 379 M HN 0.271 nan 8.290 nan 0.000 0.407 380 Y N 1.749 122.071 120.300 0.038 0.000 2.081 380 Y HA -0.293 4.258 4.550 0.001 0.000 0.280 380 Y C 1.917 177.872 175.900 0.092 0.000 1.163 380 Y CA 2.095 60.273 58.100 0.129 0.000 1.135 380 Y CB -0.344 37.976 38.460 -0.234 0.000 0.970 380 Y HN 0.290 nan 8.280 nan 0.000 0.498 381 D N -0.408 120.026 120.400 0.057 0.000 2.218 381 D HA -0.191 4.449 4.640 0.001 0.000 0.204 381 D C 1.867 178.169 176.300 0.003 0.000 0.976 381 D CA 1.242 55.252 54.000 0.016 0.000 0.853 381 D CB -0.603 40.193 40.800 -0.007 0.000 0.939 381 D HN 0.452 nan 8.370 nan 0.000 0.481 382 F N 0.587 120.411 119.950 -0.209 0.000 2.098 382 F HA -0.190 4.338 4.527 0.001 0.000 0.294 382 F C 1.972 177.648 175.800 -0.206 0.000 1.107 382 F CA 1.094 58.930 58.000 -0.275 0.000 1.234 382 F CB -0.553 38.184 39.000 -0.438 0.000 1.002 382 F HN -0.149 nan 8.300 nan 0.000 0.472 383 Y N -0.001 120.144 120.300 -0.258 0.000 2.165 383 Y HA -0.233 4.318 4.550 0.001 0.000 0.286 383 Y C 2.750 178.434 175.900 -0.360 0.000 1.155 383 Y CA 1.879 59.763 58.100 -0.360 0.000 1.164 383 Y CB -1.627 36.778 38.460 -0.092 0.000 0.978 383 Y HN 0.357 nan 8.280 nan 0.000 0.513 384 H N 0.482 119.404 119.070 -0.247 0.000 2.387 384 H HA -0.140 4.417 4.556 0.001 0.000 0.299 384 H C 2.028 177.225 175.328 -0.218 0.000 1.090 384 H CA 1.970 57.856 56.048 -0.270 0.000 1.332 384 H CB -0.071 29.478 29.762 -0.357 0.000 1.386 384 H HN 0.547 nan 8.280 nan 0.000 0.516 385 E N 0.149 120.197 120.200 -0.253 0.000 2.435 385 E HA -0.064 4.286 4.350 0.001 0.000 0.195 385 E C 1.624 178.014 176.600 -0.351 0.000 1.029 385 E CA 0.439 56.676 56.400 -0.271 0.000 0.865 385 E CB -0.119 29.494 29.700 -0.145 0.000 0.833 385 E HN 0.515 nan 8.360 nan 0.000 0.510 386 L N 0.291 121.240 121.223 -0.456 0.000 2.552 386 L HA 0.152 4.492 4.340 0.001 0.000 0.227 386 L C 1.469 178.130 176.870 -0.348 0.000 1.146 386 L CA 0.759 55.316 54.840 -0.472 0.000 0.858 386 L CB -0.057 41.600 42.059 -0.671 0.000 0.969 386 L HN 0.559 nan 8.230 nan 0.000 0.451 387 G N 0.326 108.923 108.800 -0.338 0.000 2.179 387 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 387 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 387 G C 0.223 174.988 174.900 -0.225 0.000 0.990 387 G CA -0.410 44.527 45.100 -0.272 0.000 0.646 387 G HN 0.225 nan 8.290 nan 0.000 0.517 388 I N 0.994 121.429 120.570 -0.224 0.000 2.556 388 I HA 0.419 4.589 4.170 0.001 0.000 0.284 388 I C 1.756 177.820 176.117 -0.089 0.000 1.114 388 I CA 1.459 62.669 61.300 -0.150 0.000 1.418 388 I CB 0.944 38.847 38.000 -0.162 0.000 1.394 388 I HN 0.892 nan 8.210 nan 0.000 0.552 389 G N 4.355 113.131 108.800 -0.040 0.000 2.199 389 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 389 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 389 G C 0.090 175.018 174.900 0.046 0.000 0.982 389 G CA 0.152 45.270 45.100 0.031 0.000 0.632 389 G HN 0.785 nan 8.290 nan 0.000 0.529 390 V N -2.985 116.923 119.914 -0.010 0.000 2.960 390 V HA 0.847 4.968 4.120 0.001 0.000 0.315 390 V C 0.587 176.655 176.094 -0.044 0.000 1.087 390 V CA -1.784 60.517 62.300 0.002 0.000 0.982 390 V CB 1.543 33.372 31.823 0.010 0.000 1.039 390 V HN 0.314 nan 8.190 nan 0.000 0.437 391 R N 1.413 121.874 120.500 -0.065 0.000 2.537 391 R HA 0.250 4.590 4.340 0.001 0.000 0.280 391 R C 1.216 177.425 176.300 -0.152 0.000 1.058 391 R CA 0.154 56.140 56.100 -0.191 0.000 1.057 391 R CB 0.574 30.614 30.300 -0.434 0.000 0.973 391 R HN 0.945 nan 8.270 nan 0.000 0.438 392 M N 2.702 122.237 119.600 -0.108 0.000 2.213 392 M HA -0.184 4.296 4.480 0.001 0.000 0.263 392 M C -0.222 176.127 176.300 0.082 0.000 1.062 392 M CA 1.525 56.822 55.300 -0.006 0.000 1.105 392 M CB 0.086 32.703 32.600 0.028 0.000 1.385 392 M HN 0.682 nan 8.290 nan 0.000 0.417 393 H N 0.252 119.354 119.070 0.055 0.000 2.677 393 H HA -0.112 4.444 4.556 0.001 0.000 0.321 393 H C 1.249 176.629 175.328 0.087 0.000 1.171 393 H CA 0.743 56.828 56.048 0.063 0.000 1.139 393 H CB -2.010 27.775 29.762 0.038 0.000 1.515 393 H HN 0.639 nan 8.280 nan 0.000 0.423 394 S N -1.223 114.592 115.700 0.192 0.000 2.461 394 S HA 0.131 4.601 4.470 0.001 0.000 0.228 394 S C 2.037 176.783 174.600 0.244 0.000 1.005 394 S CA 1.148 59.487 58.200 0.231 0.000 0.942 394 S CB 0.741 64.160 63.200 0.364 0.000 0.776 394 S HN 1.045 nan 8.310 nan 0.000 0.514 395 G N 0.117 109.030 108.800 0.188 0.000 2.259 395 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 395 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 395 G C -0.042 174.767 174.900 -0.153 0.000 1.001 395 G CA -0.271 44.903 45.100 0.122 0.000 0.627 395 G HN 0.482 nan 8.290 nan 0.000 0.501 396 F N 3.645 123.594 119.950 -0.001 0.000 2.471 396 F HA 0.490 5.018 4.527 0.001 0.000 0.353 396 F C -0.785 174.990 175.800 -0.041 0.000 1.113 396 F CA -1.384 56.571 58.000 -0.075 0.000 1.262 396 F CB 0.666 39.640 39.000 -0.043 0.000 1.146 396 F HN -0.048 nan 8.300 nan 0.000 0.578 397 P HA 0.237 nan 4.420 nan 0.000 0.276 397 P C 0.344 177.683 177.300 0.064 0.000 1.261 397 P CA -0.186 62.957 63.100 0.072 0.000 0.800 397 P CB 1.044 32.761 31.700 0.028 0.000 1.066 398 G N -0.550 108.267 108.800 0.028 0.000 2.153 398 G HA2 -0.254 3.707 3.960 0.001 0.000 0.252 398 G HA3 -0.254 3.707 3.960 0.001 0.000 0.252 398 G C 0.063 174.962 174.900 -0.002 0.000 0.994 398 G CA -0.063 45.042 45.100 0.009 0.000 0.698 398 G HN 0.637 nan 8.290 nan 0.000 0.521 399 E N 0.765 120.965 120.200 0.001 0.000 2.480 399 E HA 0.275 4.625 4.350 0.001 0.000 0.258 399 E C 0.868 177.445 176.600 -0.038 0.000 0.984 399 E CA 0.569 56.957 56.400 -0.020 0.000 0.930 399 E CB 0.499 30.175 29.700 -0.040 0.000 0.936 399 E HN 0.185 nan 8.360 nan 0.000 0.466 400 T N 1.864 116.396 114.554 -0.038 0.000 2.918 400 T HA 0.215 4.565 4.350 0.001 0.000 0.302 400 T C 0.934 175.608 174.700 -0.043 0.000 1.045 400 T CA 0.120 62.199 62.100 -0.035 0.000 1.114 400 T CB 0.978 69.827 68.868 -0.032 0.000 0.965 400 T HN 0.531 nan 8.240 nan 0.000 0.540 401 A N 3.280 126.081 122.820 -0.032 0.000 2.123 401 A HA 0.535 4.856 4.320 0.001 0.000 0.214 401 A C 1.471 179.044 177.584 -0.019 0.000 1.152 401 A CA 0.893 52.914 52.037 -0.027 0.000 0.728 401 A CB -1.245 17.753 19.000 -0.005 0.000 0.814 401 A HN 1.760 nan 8.150 nan 0.000 0.464 402 G N -1.385 107.403 108.800 -0.019 0.000 2.598 402 G HA2 0.039 4.000 3.960 0.001 0.000 0.244 402 G HA3 0.039 4.000 3.960 0.001 0.000 0.244 402 G C -0.537 174.364 174.900 0.002 0.000 1.302 402 G CA 0.050 45.139 45.100 -0.019 0.000 0.903 402 G HN 1.558 nan 8.290 nan 0.000 0.575 403 L N -0.809 120.415 121.223 0.002 0.000 2.541 403 L HA 0.785 5.126 4.340 0.001 0.000 0.266 403 L C -0.946 175.952 176.870 0.047 0.000 0.966 403 L CA -0.560 54.299 54.840 0.031 0.000 0.871 403 L CB 1.569 43.639 42.059 0.020 0.000 1.232 403 L HN 0.869 nan 8.230 nan 0.000 0.408 404 L N 5.740 127.036 121.223 0.121 0.000 2.427 404 L HA 0.538 4.879 4.340 0.001 0.000 0.264 404 L C -0.310 176.791 176.870 0.385 0.000 0.989 404 L CA -0.597 54.379 54.840 0.227 0.000 0.865 404 L CB 1.363 43.534 42.059 0.187 0.000 1.209 404 L HN 0.737 nan 8.230 nan 0.000 0.430 405 R N 2.296 123.040 120.500 0.407 0.000 2.570 405 R HA 0.011 4.351 4.340 0.001 0.000 0.277 405 R C 0.346 176.992 176.300 0.576 0.000 1.039 405 R CA -0.290 56.066 56.100 0.428 0.000 1.065 405 R CB 0.290 30.809 30.300 0.366 0.000 0.964 405 R HN 0.486 nan 8.270 nan 0.000 0.428 406 N N 3.701 122.525 118.700 0.207 0.000 2.294 406 N HA -0.155 4.585 4.740 0.001 0.000 0.263 406 N C 1.000 176.224 175.510 -0.476 0.000 1.281 406 N CA 0.169 53.079 53.050 -0.234 0.000 0.846 406 N CB 0.450 38.761 38.487 -0.293 0.000 1.061 406 N HN 0.683 nan 8.380 nan 0.000 0.478 407 W N 4.934 125.574 121.300 -1.100 0.000 2.392 407 W HA -0.092 4.569 4.660 0.001 0.000 0.279 407 W C 0.949 177.015 176.519 -0.755 0.000 1.225 407 W CA 0.057 56.458 57.345 -1.574 0.000 1.233 407 W CB -0.594 27.977 29.460 -1.482 0.000 1.122 407 W HN 0.523 nan 8.180 nan 0.000 0.561 408 R N 0.813 120.570 120.500 -1.239 0.000 2.241 408 R HA -0.040 4.301 4.340 0.001 0.000 0.224 408 R C 2.167 178.263 176.300 -0.341 0.000 1.101 408 R CA 1.171 56.729 56.100 -0.903 0.000 0.995 408 R CB -0.242 29.443 30.300 -1.024 0.000 0.870 408 R HN 0.208 nan 8.270 nan 0.000 0.463 409 R N -0.967 119.418 120.500 -0.192 0.000 2.334 409 R HA 0.036 4.377 4.340 0.001 0.000 0.216 409 R C -0.415 176.033 176.300 0.247 0.000 0.905 409 R CA -0.199 55.919 56.100 0.030 0.000 1.064 409 R CB 0.330 30.661 30.300 0.052 0.000 1.046 409 R HN 0.022 nan 8.270 nan 0.000 0.508 410 W N 2.779 124.101 121.300 0.037 0.000 2.266 410 W HA 0.198 4.858 4.660 0.001 0.000 0.317 410 W C 0.636 177.207 176.519 0.087 0.000 1.310 410 W CA -0.859 56.542 57.345 0.092 0.000 1.207 410 W CB 0.165 29.726 29.460 0.170 0.000 1.199 410 W HN -0.100 nan 8.180 nan 0.000 0.544 411 R N 3.870 124.533 120.500 0.271 0.000 2.549 411 R HA 0.261 4.602 4.340 0.001 0.000 0.267 411 R C -1.515 174.898 176.300 0.189 0.000 1.045 411 R CA -1.620 54.592 56.100 0.186 0.000 1.115 411 R CB -0.097 30.270 30.300 0.111 0.000 1.121 411 R HN 0.090 nan 8.270 nan 0.000 0.543 412 P HA -0.160 nan 4.420 nan 0.000 0.218 412 P C 1.244 178.616 177.300 0.120 0.000 1.148 412 P CA 0.876 64.075 63.100 0.165 0.000 0.822 412 P CB 0.087 31.879 31.700 0.154 0.000 0.784 413 I N -0.000 120.621 120.570 0.085 0.000 2.315 413 I HA -0.187 3.983 4.170 0.001 0.000 0.248 413 I C 1.854 177.954 176.117 -0.028 0.000 1.117 413 I CA 1.647 62.975 61.300 0.046 0.000 1.404 413 I CB -0.655 37.368 38.000 0.039 0.000 1.071 413 I HN -0.105 nan 8.210 nan 0.000 0.419 414 E N -0.200 119.966 120.200 -0.058 0.000 2.047 414 E HA -0.289 4.062 4.350 0.001 0.000 0.191 414 E C 2.113 178.514 176.600 -0.333 0.000 0.987 414 E CA 1.301 57.585 56.400 -0.193 0.000 0.799 414 E CB -0.313 29.265 29.700 -0.203 0.000 0.752 414 E HN 0.627 nan 8.360 nan 0.000 0.449 415 Q N 0.801 120.454 119.800 -0.246 0.000 2.077 415 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 415 Q C 2.104 178.043 176.000 -0.101 0.000 0.989 415 Q CA 1.867 57.551 55.803 -0.198 0.000 0.853 415 Q CB -0.178 28.675 28.738 0.193 0.000 0.907 415 Q HN 0.259 nan 8.270 nan 0.000 0.418 416 A N 0.327 123.123 122.820 -0.040 0.000 1.877 416 A HA -0.200 4.120 4.320 0.001 0.000 0.216 416 A C 2.330 179.667 177.584 -0.410 0.000 1.186 416 A CA 2.181 54.206 52.037 -0.020 0.000 0.620 416 A CB -1.334 17.746 19.000 0.133 0.000 0.822 416 A HN 0.714 nan 8.150 nan 0.000 0.443 417 T N -2.205 112.016 114.554 -0.556 0.000 2.788 417 T HA -0.166 4.184 4.350 0.001 0.000 0.268 417 T C 1.887 176.079 174.700 -0.847 0.000 1.044 417 T CA 1.714 63.176 62.100 -1.062 0.000 1.139 417 T CB -0.542 68.073 68.868 -0.422 0.000 0.867 417 T HN 0.357 nan 8.240 nan 0.000 0.454 418 M N 2.211 121.509 119.600 -0.505 0.000 2.149 418 M HA -0.108 4.373 4.480 0.001 0.000 0.261 418 M C 2.855 178.988 176.300 -0.279 0.000 1.064 418 M CA 1.965 57.017 55.300 -0.413 0.000 1.102 418 M CB -0.673 31.660 32.600 -0.445 0.000 1.369 418 M HN 0.617 nan 8.290 nan 0.000 0.408 419 S N 1.114 116.718 115.700 -0.161 0.000 2.399 419 S HA -0.147 4.324 4.470 0.001 0.000 0.231 419 S C 1.211 175.891 174.600 0.132 0.000 1.022 419 S CA 0.900 59.159 58.200 0.100 0.000 0.983 419 S CB -0.879 62.437 63.200 0.193 0.000 0.803 419 S HN 0.626 nan 8.310 nan 0.000 0.480 420 F N 0.155 120.139 119.950 0.058 0.000 2.730 420 F HA 0.746 5.273 4.527 0.001 0.000 0.295 420 F C 1.232 176.905 175.800 -0.212 0.000 1.143 420 F CA -0.723 57.279 58.000 0.003 0.000 1.367 420 F CB -0.425 38.621 39.000 0.077 0.000 0.970 420 F HN 0.222 nan 8.300 nan 0.000 0.514 421 G N 0.088 108.729 108.800 -0.265 0.000 2.160 421 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 421 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 421 G C -0.505 173.990 174.900 -0.676 0.000 1.022 421 G CA 0.022 44.868 45.100 -0.424 0.000 0.741 421 G HN 0.553 nan 8.290 nan 0.000 0.508 422 Y N -1.273 118.924 120.300 -0.172 0.000 2.509 422 Y HA 0.526 5.077 4.550 0.001 0.000 0.341 422 Y C 1.448 177.222 175.900 -0.211 0.000 1.038 422 Y CA -0.092 57.921 58.100 -0.144 0.000 1.089 422 Y CB 2.112 40.522 38.460 -0.083 0.000 1.241 422 Y HN 0.880 nan 8.280 nan 0.000 0.468 423 G N 0.966 109.775 108.800 0.015 0.000 2.176 423 G HA2 -0.239 3.721 3.960 0.001 0.000 0.253 423 G HA3 -0.239 3.721 3.960 0.001 0.000 0.253 423 G C -0.484 174.352 174.900 -0.107 0.000 0.979 423 G CA 0.236 45.292 45.100 -0.073 0.000 0.641 423 G HN 0.798 nan 8.290 nan 0.000 0.530 424 L N -3.075 118.070 121.223 -0.130 0.000 2.393 424 L HA 0.959 5.300 4.340 0.001 0.000 0.260 424 L C -0.851 175.952 176.870 -0.113 0.000 1.002 424 L CA -1.233 53.527 54.840 -0.134 0.000 0.818 424 L CB 1.902 43.816 42.059 -0.242 0.000 1.369 424 L HN 0.102 nan 8.230 nan 0.000 0.412 425 Q N 2.955 122.705 119.800 -0.083 0.000 2.379 425 Q HA 0.737 5.078 4.340 0.001 0.000 0.278 425 Q C -1.699 174.261 176.000 -0.066 0.000 1.068 425 Q CA -0.942 54.821 55.803 -0.065 0.000 0.816 425 Q CB 3.135 31.852 28.738 -0.034 0.000 1.387 425 Q HN 0.635 nan 8.270 nan 0.000 0.413 426 L N -1.710 119.476 121.223 -0.062 0.000 2.568 426 L HA 0.711 5.051 4.340 0.001 0.000 0.257 426 L C -0.163 176.682 176.870 -0.042 0.000 1.024 426 L CA -1.059 53.747 54.840 -0.057 0.000 0.854 426 L CB 0.700 42.715 42.059 -0.073 0.000 1.460 426 L HN 0.672 nan 8.230 nan 0.000 0.409 427 S N 0.028 115.704 115.700 -0.039 0.000 2.603 427 S HA 0.382 4.852 4.470 0.001 0.000 0.268 427 S C 1.051 175.636 174.600 -0.026 0.000 1.317 427 S CA -0.269 57.908 58.200 -0.037 0.000 1.012 427 S CB 0.771 63.945 63.200 -0.044 0.000 0.926 427 S HN 0.812 nan 8.310 nan 0.000 0.539 428 L N 1.174 122.381 121.223 -0.028 0.000 2.079 428 L HA -0.004 4.337 4.340 0.001 0.000 0.210 428 L C 2.132 179.003 176.870 0.001 0.000 1.081 428 L CA 1.506 56.338 54.840 -0.013 0.000 0.752 428 L CB -0.975 41.071 42.059 -0.021 0.000 0.896 428 L HN 0.841 nan 8.230 nan 0.000 0.433 429 L N -0.890 120.325 121.223 -0.014 0.000 2.056 429 L HA -0.223 4.118 4.340 0.001 0.000 0.207 429 L C 2.490 179.379 176.870 0.032 0.000 1.078 429 L CA 1.697 56.542 54.840 0.008 0.000 0.749 429 L CB -0.595 41.453 42.059 -0.018 0.000 0.901 429 L HN 0.392 nan 8.230 nan 0.000 0.433 430 Q N -0.959 118.847 119.800 0.010 0.000 2.061 430 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 430 Q C 2.341 178.353 176.000 0.020 0.000 0.984 430 Q CA 1.851 57.653 55.803 -0.002 0.000 0.846 430 Q CB -0.325 28.390 28.738 -0.037 0.000 0.902 430 Q HN 0.514 nan 8.270 nan 0.000 0.421 431 L N 0.077 121.324 121.223 0.041 0.000 1.990 431 L HA -0.266 4.075 4.340 0.001 0.000 0.213 431 L C 2.320 179.333 176.870 0.239 0.000 1.072 431 L CA 1.577 56.490 54.840 0.122 0.000 0.755 431 L CB -0.562 41.554 42.059 0.096 0.000 0.889 431 L HN 0.286 nan 8.230 nan 0.000 0.432 432 A N -0.368 122.543 122.820 0.152 0.000 1.902 432 A HA -0.275 4.045 4.320 0.001 0.000 0.217 432 A C 2.378 180.098 177.584 0.226 0.000 1.181 432 A CA 1.793 53.933 52.037 0.172 0.000 0.623 432 A CB -0.666 18.394 19.000 0.100 0.000 0.818 432 A HN 0.458 nan 8.150 nan 0.000 0.443 433 R N -0.314 120.278 120.500 0.153 0.000 2.105 433 R HA -0.135 4.206 4.340 0.001 0.000 0.239 433 R C 2.264 178.646 176.300 0.137 0.000 1.135 433 R CA 1.434 57.608 56.100 0.123 0.000 0.967 433 R CB -0.421 29.919 30.300 0.065 0.000 0.861 433 R HN 0.451 nan 8.270 nan 0.000 0.442 434 A N 0.069 122.963 122.820 0.123 0.000 1.940 434 A HA -0.195 4.126 4.320 0.001 0.000 0.219 434 A C 1.828 179.598 177.584 0.310 0.000 1.176 434 A CA 1.237 53.278 52.037 0.007 0.000 0.631 434 A CB -0.836 17.965 19.000 -0.332 0.000 0.814 434 A HN 0.527 nan 8.150 nan 0.000 0.446 435 Y N 1.185 121.718 120.300 0.389 0.000 2.569 435 Y HA -0.187 4.363 4.550 0.001 0.000 0.293 435 Y C 2.907 178.936 175.900 0.215 0.000 1.144 435 Y CA 1.515 59.853 58.100 0.397 0.000 1.321 435 Y CB -0.475 38.188 38.460 0.340 0.000 0.982 435 Y HN 0.570 nan 8.280 nan 0.000 0.558 436 T N -3.349 111.373 114.554 0.280 0.000 2.915 436 T HA -0.158 4.193 4.350 0.001 0.000 0.269 436 T C 2.152 176.963 174.700 0.184 0.000 1.071 436 T CA 0.814 63.021 62.100 0.179 0.000 1.132 436 T CB -0.494 68.448 68.868 0.124 0.000 0.878 436 T HN 0.303 nan 8.240 nan 0.000 0.479 437 A N 1.660 124.612 122.820 0.220 0.000 1.978 437 A HA 0.128 4.449 4.320 0.001 0.000 0.220 437 A C 2.393 180.143 177.584 0.278 0.000 1.170 437 A CA 1.340 53.535 52.037 0.264 0.000 0.636 437 A CB -0.798 18.398 19.000 0.328 0.000 0.810 437 A HN 0.577 nan 8.150 nan 0.000 0.448 438 L N -0.685 120.634 121.223 0.161 0.000 2.162 438 L HA -0.080 4.261 4.340 0.001 0.000 0.205 438 L C 2.930 179.680 176.870 -0.200 0.000 1.086 438 L CA 1.653 56.454 54.840 -0.065 0.000 0.778 438 L CB -0.695 41.231 42.059 -0.222 0.000 0.928 438 L HN 0.630 nan 8.230 nan 0.000 0.446 439 T N -4.496 109.944 114.554 -0.190 0.000 2.976 439 T HA -0.170 4.180 4.350 0.001 0.000 0.257 439 T C 1.420 176.115 174.700 -0.008 0.000 1.051 439 T CA 0.564 62.527 62.100 -0.229 0.000 1.141 439 T CB -0.358 68.388 68.868 -0.203 0.000 0.881 439 T HN 0.221 nan 8.240 nan 0.000 0.461 440 H N 2.093 121.142 119.070 -0.035 0.000 2.704 440 H HA 0.272 4.829 4.556 0.001 0.000 0.315 440 H C -0.370 174.968 175.328 0.016 0.000 1.117 440 H CA -0.750 55.297 56.048 -0.001 0.000 1.129 440 H CB -1.330 28.442 29.762 0.016 0.000 1.439 440 H HN 0.255 nan 8.280 nan 0.000 0.528 441 D N 0.592 120.954 120.400 -0.063 0.000 2.716 441 D HA -0.173 4.467 4.640 0.001 0.000 0.239 441 D C 1.196 177.493 176.300 -0.006 0.000 1.125 441 D CA 1.307 55.265 54.000 -0.071 0.000 0.681 441 D CB -1.457 39.261 40.800 -0.136 0.000 1.070 441 D HN 0.833 nan 8.370 nan 0.000 0.432 442 G N -1.932 106.929 108.800 0.102 0.000 2.179 442 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 442 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 442 G C 0.382 175.349 174.900 0.111 0.000 0.977 442 G CA 0.269 45.504 45.100 0.225 0.000 0.641 442 G HN 0.604 nan 8.290 nan 0.000 0.533 443 V N 1.854 121.808 119.914 0.066 0.000 2.333 443 V HA 0.572 4.692 4.120 0.001 0.000 0.274 443 V C 0.625 176.804 176.094 0.141 0.000 1.028 443 V CA -0.639 61.708 62.300 0.077 0.000 0.851 443 V CB 1.381 33.245 31.823 0.068 0.000 1.000 443 V HN 0.476 nan 8.190 nan 0.000 0.456 444 L N 7.270 128.529 121.223 0.060 0.000 2.410 444 L HA 0.347 4.688 4.340 0.001 0.000 0.273 444 L C -0.326 176.573 176.870 0.049 0.000 1.144 444 L CA 0.757 55.623 54.840 0.044 0.000 0.863 444 L CB 0.278 42.314 42.059 -0.039 0.000 1.140 444 L HN 0.487 nan 8.230 nan 0.000 0.463 445 L N 7.581 128.833 121.223 0.048 0.000 2.325 445 L HA 0.563 4.904 4.340 0.001 0.000 0.279 445 L C -1.958 174.913 176.870 0.002 0.000 1.054 445 L CA -1.982 52.863 54.840 0.009 0.000 0.804 445 L CB 1.394 43.424 42.059 -0.048 0.000 1.200 445 L HN 0.563 nan 8.230 nan 0.000 0.436 446 P HA 0.132 nan 4.420 nan 0.000 0.275 446 P C -0.796 176.505 177.300 0.002 0.000 1.228 446 P CA -0.243 62.856 63.100 -0.000 0.000 0.786 446 P CB 0.867 32.561 31.700 -0.010 0.000 0.927 447 L N 1.574 122.817 121.223 0.034 0.000 2.418 447 L HA 0.296 4.637 4.340 0.001 0.000 0.265 447 L C 0.883 177.766 176.870 0.021 0.000 1.143 447 L CA 0.060 54.934 54.840 0.056 0.000 0.809 447 L CB 0.594 42.727 42.059 0.123 0.000 1.124 447 L HN 0.409 nan 8.230 nan 0.000 0.456 448 S N 0.716 116.420 115.700 0.007 0.000 2.521 448 S HA 0.420 4.890 4.470 0.001 0.000 0.295 448 S C 0.072 174.664 174.600 -0.015 0.000 1.098 448 S CA -0.573 57.556 58.200 -0.117 0.000 0.999 448 S CB 1.579 64.696 63.200 -0.139 0.000 1.034 448 S HN 0.511 nan 8.310 nan 0.000 0.483 449 F N 0.317 120.260 119.950 -0.012 0.000 2.704 449 F HA 0.527 5.055 4.527 0.001 0.000 0.304 449 F C 0.436 176.232 175.800 -0.007 0.000 1.094 449 F CA -0.531 57.470 58.000 0.003 0.000 1.275 449 F CB 0.035 38.929 39.000 -0.177 0.000 1.073 449 F HN 0.503 nan 8.300 nan 0.000 0.586 450 E N 2.198 122.197 120.200 -0.335 0.000 2.207 450 E HA 0.232 4.583 4.350 0.001 0.000 0.270 450 E C -0.837 175.692 176.600 -0.118 0.000 0.927 450 E CA -0.976 55.316 56.400 -0.181 0.000 0.799 450 E CB 1.381 30.869 29.700 -0.353 0.000 1.172 450 E HN 0.170 nan 8.360 nan 0.000 0.404 451 K N 3.255 123.628 120.400 -0.045 0.000 2.416 451 K HA 0.022 4.342 4.320 0.001 0.000 0.283 451 K C -0.639 175.933 176.600 -0.048 0.000 1.037 451 K CA -0.122 56.148 56.287 -0.028 0.000 0.995 451 K CB 0.577 33.075 32.500 -0.004 0.000 0.938 451 K HN 0.382 nan 8.250 nan 0.000 0.475 452 Q N 2.641 122.414 119.800 -0.045 0.000 2.245 452 Q HA 0.230 4.570 4.340 0.001 0.000 0.256 452 Q C 0.451 176.433 176.000 -0.030 0.000 0.942 452 Q CA -0.167 55.607 55.803 -0.049 0.000 0.896 452 Q CB 1.846 30.550 28.738 -0.057 0.000 1.272 452 Q HN 0.801 nan 8.270 nan 0.000 0.442 453 A N 1.767 124.570 122.820 -0.028 0.000 2.016 453 A HA 0.152 4.472 4.320 0.001 0.000 0.217 453 A C 0.698 178.274 177.584 -0.014 0.000 1.162 453 A CA 0.795 52.822 52.037 -0.017 0.000 0.662 453 A CB 0.569 19.559 19.000 -0.015 0.000 0.812 453 A HN 0.410 nan 8.150 nan 0.000 0.450 454 V N -2.562 117.340 119.914 -0.020 0.000 3.216 454 V HA 0.612 4.732 4.120 0.001 0.000 0.302 454 V C -0.607 175.469 176.094 -0.031 0.000 1.286 454 V CA -0.650 61.641 62.300 -0.016 0.000 1.048 454 V CB 1.759 33.579 31.823 -0.005 0.000 1.081 454 V HN 0.691 nan 8.190 nan 0.000 0.442 455 A N 5.182 127.981 122.820 -0.036 0.000 2.520 455 A HA 0.572 4.892 4.320 0.001 0.000 0.245 455 A C -2.206 175.349 177.584 -0.048 0.000 1.072 455 A CA -0.505 51.487 52.037 -0.075 0.000 0.761 455 A CB -0.461 18.459 19.000 -0.133 0.000 1.004 455 A HN 0.658 nan 8.150 nan 0.000 0.499 456 P HA 0.077 nan 4.420 nan 0.000 0.274 456 P C -0.363 176.931 177.300 -0.010 0.000 1.231 456 P CA -0.393 62.685 63.100 -0.036 0.000 0.790 456 P CB 0.427 32.098 31.700 -0.048 0.000 0.951 457 Q N 0.469 120.272 119.800 0.005 0.000 2.283 457 Q HA 0.261 4.602 4.340 0.001 0.000 0.301 457 Q C 0.436 176.450 176.000 0.023 0.000 1.063 457 Q CA 0.359 56.176 55.803 0.024 0.000 0.952 457 Q CB 0.141 28.887 28.738 0.013 0.000 1.166 457 Q HN 0.674 nan 8.270 nan 0.000 0.381 458 G N 3.031 111.861 108.800 0.051 0.000 2.938 458 G HA2 0.381 4.341 3.960 0.001 0.000 0.258 458 G HA3 0.381 4.341 3.960 0.001 0.000 0.258 458 G C -1.374 173.540 174.900 0.023 0.000 1.356 458 G CA -0.570 44.556 45.100 0.044 0.000 1.052 458 G HN 0.580 nan 8.290 nan 0.000 0.550 459 K N 0.266 120.671 120.400 0.008 0.000 2.394 459 K HA 0.363 4.684 4.320 0.001 0.000 0.260 459 K C -0.067 176.517 176.600 -0.027 0.000 0.967 459 K CA -0.681 55.595 56.287 -0.017 0.000 0.855 459 K CB 1.216 33.692 32.500 -0.041 0.000 1.101 459 K HN 0.461 nan 8.250 nan 0.000 0.433 460 R N 5.136 125.621 120.500 -0.024 0.000 2.484 460 R HA 0.063 4.404 4.340 0.001 0.000 0.293 460 R C 0.287 176.535 176.300 -0.086 0.000 1.023 460 R CA 0.422 56.501 56.100 -0.034 0.000 1.037 460 R CB 0.309 30.599 30.300 -0.017 0.000 0.951 460 R HN 0.755 nan 8.270 nan 0.000 0.418 461 I N 3.292 123.771 120.570 -0.152 0.000 3.673 461 I HA 0.162 4.333 4.170 0.001 0.000 0.281 461 I C -0.189 175.651 176.117 -0.462 0.000 1.182 461 I CA -0.118 60.967 61.300 -0.359 0.000 1.391 461 I CB 0.207 37.886 38.000 -0.534 0.000 1.383 461 I HN 0.419 nan 8.210 nan 0.000 0.456 462 F N 1.232 121.223 119.950 0.069 0.000 2.575 462 F HA 0.435 4.963 4.527 0.001 0.000 0.330 462 F C 0.434 176.247 175.800 0.021 0.000 1.056 462 F CA -1.113 56.917 58.000 0.051 0.000 0.964 462 F CB 0.587 39.621 39.000 0.056 0.000 1.258 462 F HN -0.334 nan 8.300 nan 0.000 0.484 463 K N 1.016 121.558 120.400 0.236 0.000 2.355 463 K HA 0.058 4.379 4.320 0.001 0.000 0.270 463 K C 0.340 177.001 176.600 0.102 0.000 1.003 463 K CA -0.296 56.063 56.287 0.121 0.000 0.957 463 K CB 0.690 33.239 32.500 0.083 0.000 0.939 463 K HN 0.669 nan 8.250 nan 0.000 0.482 467 A N 2.361 125.133 122.820 -0.080 0.000 1.892 467 A HA -0.163 4.158 4.320 0.001 0.000 0.218 467 A C 2.199 179.737 177.584 -0.077 0.000 1.188 467 A CA 1.890 53.866 52.037 -0.101 0.000 0.631 467 A CB -0.605 18.390 19.000 -0.008 0.000 0.822 467 A HN 0.441 nan 8.150 nan 0.000 0.447 468 R N -0.587 119.888 120.500 -0.040 0.000 2.096 468 R HA -0.148 4.193 4.340 0.001 0.000 0.240 468 R C 1.986 178.279 176.300 -0.012 0.000 1.139 468 R CA 1.495 57.584 56.100 -0.019 0.000 0.952 468 R CB -0.475 29.821 30.300 -0.007 0.000 0.854 468 R HN 0.559 nan 8.270 nan 0.000 0.436 469 E N 0.398 120.580 120.200 -0.029 0.000 2.107 469 E HA -0.086 4.265 4.350 0.001 0.000 0.191 469 E C 2.202 178.782 176.600 -0.034 0.000 0.982 469 E CA 0.794 57.178 56.400 -0.026 0.000 0.809 469 E CB -0.030 29.650 29.700 -0.033 0.000 0.756 469 E HN 0.110 nan 8.360 nan 0.000 0.459 470 V N 1.184 121.053 119.914 -0.075 0.000 2.358 470 V HA -0.223 3.897 4.120 0.001 0.000 0.246 470 V C 2.473 178.569 176.094 0.003 0.000 1.047 470 V CA 1.514 63.760 62.300 -0.090 0.000 1.035 470 V CB -0.454 31.239 31.823 -0.216 0.000 0.658 470 V HN 0.166 nan 8.190 nan 0.000 0.452 471 R N 0.066 120.595 120.500 0.049 0.000 2.096 471 R HA -0.199 4.142 4.340 0.001 0.000 0.240 471 R C 2.407 178.816 176.300 0.182 0.000 1.139 471 R CA 1.872 58.103 56.100 0.219 0.000 0.952 471 R CB -0.497 29.890 30.300 0.145 0.000 0.854 471 R HN 0.567 nan 8.270 nan 0.000 0.436 472 N N 0.352 119.108 118.700 0.092 0.000 2.104 472 N HA -0.175 4.566 4.740 0.001 0.000 0.190 472 N C 1.655 177.190 175.510 0.041 0.000 1.024 472 N CA 1.101 54.190 53.050 0.064 0.000 0.853 472 N CB 0.057 38.566 38.487 0.036 0.000 1.008 472 N HN 0.036 nan 8.380 nan 0.000 0.424 473 L N 1.247 122.483 121.223 0.021 0.000 2.046 473 L HA -0.055 4.286 4.340 0.001 0.000 0.208 473 L C 2.407 179.275 176.870 -0.003 0.000 1.077 473 L CA 1.285 56.124 54.840 -0.001 0.000 0.747 473 L CB -0.784 41.262 42.059 -0.022 0.000 0.896 473 L HN 0.248 nan 8.230 nan 0.000 0.432 474 M N -1.836 117.772 119.600 0.013 0.000 2.296 474 M HA -0.153 4.327 4.480 0.001 0.000 0.265 474 M C 2.111 178.382 176.300 -0.048 0.000 1.064 474 M CA 0.818 56.104 55.300 -0.023 0.000 1.109 474 M CB -0.200 32.395 32.600 -0.008 0.000 1.396 474 M HN 0.056 nan 8.290 nan 0.000 0.430 475 V N -0.331 119.580 119.914 -0.006 0.000 2.453 475 V HA -0.280 3.841 4.120 0.001 0.000 0.252 475 V C 2.152 178.247 176.094 0.001 0.000 1.068 475 V CA 2.027 64.329 62.300 0.003 0.000 1.070 475 V CB -0.862 30.987 31.823 0.044 0.000 0.664 475 V HN 0.449 nan 8.190 nan 0.000 0.461 476 S N -0.409 115.288 115.700 -0.005 0.000 2.474 476 S HA -0.098 4.373 4.470 0.001 0.000 0.235 476 S C 1.870 176.461 174.600 -0.015 0.000 0.997 476 S CA 1.041 59.236 58.200 -0.009 0.000 0.949 476 S CB -0.030 63.160 63.200 -0.016 0.000 0.766 476 S HN 0.456 nan 8.310 nan 0.000 0.517 477 V N 2.021 121.917 119.914 -0.029 0.000 2.667 477 V HA -0.088 4.033 4.120 0.001 0.000 0.252 477 V C 2.495 178.589 176.094 0.001 0.000 1.065 477 V CA 1.856 64.135 62.300 -0.035 0.000 1.083 477 V CB -0.945 30.827 31.823 -0.085 0.000 0.692 477 V HN 0.735 nan 8.190 nan 0.000 0.468 478 T N -3.133 111.430 114.554 0.016 0.000 3.069 478 T HA 0.208 4.558 4.350 0.001 0.000 0.252 478 T C 0.497 175.232 174.700 0.058 0.000 1.053 478 T CA -0.141 61.996 62.100 0.062 0.000 0.964 478 T CB 0.068 68.986 68.868 0.083 0.000 1.005 478 T HN 0.514 nan 8.240 nan 0.000 0.532 479 E N 1.877 122.099 120.200 0.037 0.000 2.250 479 E HA 0.282 4.633 4.350 0.001 0.000 0.269 479 E C -1.716 174.900 176.600 0.027 0.000 1.018 479 E CA -2.702 53.717 56.400 0.032 0.000 0.873 479 E CB 1.172 30.886 29.700 0.023 0.000 1.134 479 E HN -0.106 nan 8.360 nan 0.000 0.403 480 P HA -0.287 nan 4.420 nan 0.000 0.226 480 P C 1.187 178.496 177.300 0.015 0.000 1.154 480 P CA 1.930 65.042 63.100 0.020 0.000 0.918 480 P CB -0.071 31.638 31.700 0.014 0.000 0.790 481 G N -1.427 107.377 108.800 0.007 0.000 2.598 481 G HA2 0.079 4.040 3.960 0.001 0.000 0.215 481 G HA3 0.079 4.040 3.960 0.001 0.000 0.215 481 G C 0.884 175.782 174.900 -0.004 0.000 1.131 481 G CA 0.556 45.655 45.100 -0.002 0.000 0.785 481 G HN 0.535 nan 8.290 nan 0.000 0.539 482 G N -0.747 108.057 108.800 0.006 0.000 2.547 482 G HA2 0.375 4.335 3.960 0.001 0.000 0.291 482 G HA3 0.375 4.335 3.960 0.001 0.000 0.291 482 G C 1.087 176.006 174.900 0.031 0.000 1.211 482 G CA 0.513 45.617 45.100 0.006 0.000 0.950 482 G HN 0.187 nan 8.290 nan 0.000 0.504 483 T N -3.135 111.439 114.554 0.034 0.000 3.100 483 T HA 0.254 4.605 4.350 0.001 0.000 0.253 483 T C 1.161 175.938 174.700 0.128 0.000 1.118 483 T CA 0.609 62.754 62.100 0.075 0.000 1.058 483 T CB 0.485 69.398 68.868 0.074 0.000 0.953 483 T HN 0.805 nan 8.240 nan 0.000 0.515 484 G N 1.498 110.356 108.800 0.097 0.000 4.713 484 G HA2 0.396 4.356 3.960 0.001 0.000 0.318 484 G HA3 0.396 4.356 3.960 0.001 0.000 0.318 484 G C 0.720 175.753 174.900 0.220 0.000 1.435 484 G CA -0.047 45.169 45.100 0.192 0.000 0.965 484 G HN 0.352 nan 8.290 nan 0.000 0.542 485 T N -2.387 112.263 114.554 0.161 0.000 3.067 485 T HA 0.137 4.487 4.350 0.001 0.000 0.261 485 T C 2.417 177.180 174.700 0.104 0.000 1.110 485 T CA 1.213 63.383 62.100 0.116 0.000 1.113 485 T CB 0.330 69.246 68.868 0.080 0.000 0.917 485 T HN 0.359 nan 8.240 nan 0.000 0.499 486 A N 1.562 124.453 122.820 0.118 0.000 2.070 486 A HA 0.323 4.643 4.320 0.001 0.000 0.220 486 A C 2.345 179.886 177.584 -0.071 0.000 1.159 486 A CA 1.125 53.186 52.037 0.040 0.000 0.656 486 A CB -1.098 17.937 19.000 0.059 0.000 0.800 486 A HN 0.616 nan 8.150 nan 0.000 0.453 487 G N -0.980 107.747 108.800 -0.123 0.000 3.371 487 G HA2 0.445 4.406 3.960 0.001 0.000 0.248 487 G HA3 0.445 4.406 3.960 0.001 0.000 0.248 487 G C 0.469 175.458 174.900 0.148 0.000 1.161 487 G CA 0.478 45.457 45.100 -0.202 0.000 0.796 487 G HN 0.697 nan 8.290 nan 0.000 0.539 488 A N 0.119 123.006 122.820 0.112 0.000 2.440 488 A HA 0.573 4.893 4.320 0.001 0.000 0.251 488 A C -0.289 177.359 177.584 0.106 0.000 1.089 488 A CA -0.028 52.084 52.037 0.125 0.000 0.779 488 A CB 0.918 19.973 19.000 0.092 0.000 1.022 488 A HN 0.279 nan 8.150 nan 0.000 0.492 489 V N 3.332 123.325 119.914 0.132 0.000 2.409 489 V HA 0.170 4.291 4.120 0.001 0.000 0.291 489 V C -0.102 176.097 176.094 0.176 0.000 1.020 489 V CA -0.737 61.639 62.300 0.125 0.000 0.848 489 V CB 1.430 33.311 31.823 0.098 0.000 0.990 489 V HN 0.992 nan 8.190 nan 0.000 0.430 490 D N 3.671 124.146 120.400 0.125 0.000 2.658 490 D HA 0.293 4.934 4.640 0.001 0.000 0.230 490 D C 1.288 177.655 176.300 0.112 0.000 1.118 490 D CA 2.342 56.398 54.000 0.094 0.000 0.848 490 D CB 0.697 41.533 40.800 0.060 0.000 1.160 490 D HN 1.040 nan 8.370 nan 0.000 0.497 491 G N 2.149 110.939 108.800 -0.016 0.000 2.184 491 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 491 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 491 G C 0.178 174.774 174.900 -0.508 0.000 0.975 491 G CA 0.194 45.148 45.100 -0.244 0.000 0.642 491 G HN 0.445 nan 8.290 nan 0.000 0.536 492 F N 0.496 120.460 119.950 0.025 0.000 2.588 492 F HA 0.471 4.999 4.527 0.001 0.000 0.310 492 F C -0.396 175.432 175.800 0.046 0.000 1.082 492 F CA -1.115 56.907 58.000 0.037 0.000 0.929 492 F CB 1.706 40.729 39.000 0.038 0.000 1.254 492 F HN -0.148 nan 8.300 nan 0.000 0.455 493 D N 2.502 123.058 120.400 0.260 0.000 2.295 493 D HA 0.367 5.008 4.640 0.001 0.000 0.248 493 D C -0.706 175.707 176.300 0.188 0.000 1.154 493 D CA 0.152 54.260 54.000 0.180 0.000 0.857 493 D CB 2.001 42.883 40.800 0.137 0.000 1.117 493 D HN 0.068 nan 8.370 nan 0.000 0.468 494 V N 1.751 121.741 119.914 0.128 0.000 2.417 494 V HA 0.522 4.642 4.120 0.001 0.000 0.291 494 V C 0.760 176.802 176.094 -0.086 0.000 1.024 494 V CA -0.900 61.441 62.300 0.069 0.000 0.861 494 V CB 1.921 33.845 31.823 0.168 0.000 0.985 494 V HN 0.577 nan 8.190 nan 0.000 0.436 495 G N 3.158 111.722 108.800 -0.394 0.000 2.319 495 G HA2 0.719 4.680 3.960 0.001 0.000 0.308 495 G HA3 0.719 4.680 3.960 0.001 0.000 0.308 495 G C -0.344 174.092 174.900 -0.773 0.000 1.117 495 G CA 0.184 44.890 45.100 -0.657 0.000 0.903 495 G HN 1.160 nan 8.290 nan 0.000 0.436 496 A N 2.878 125.446 122.820 -0.419 0.000 2.594 496 A HA 0.926 5.247 4.320 0.001 0.000 0.291 496 A C -0.907 176.425 177.584 -0.420 0.000 1.105 496 A CA -0.847 50.921 52.037 -0.449 0.000 0.694 496 A CB 2.097 20.839 19.000 -0.431 0.000 1.291 496 A HN 0.485 nan 8.150 nan 0.000 0.410 497 K N 0.098 120.170 120.400 -0.546 0.000 2.435 497 K HA 0.834 5.155 4.320 0.001 0.000 0.251 497 K C -1.071 175.037 176.600 -0.820 0.000 0.954 497 K CA -0.402 55.595 56.287 -0.484 0.000 0.820 497 K CB 1.954 34.352 32.500 -0.171 0.000 1.292 497 K HN 0.790 nan 8.250 nan 0.000 0.436 498 T N -0.620 113.569 114.554 -0.608 0.000 2.900 498 T HA 0.810 5.160 4.350 0.001 0.000 0.303 498 T C -0.948 173.585 174.700 -0.277 0.000 1.142 498 T CA -0.461 61.285 62.100 -0.590 0.000 1.007 498 T CB 1.493 69.983 68.868 -0.630 0.000 1.156 498 T HN 0.710 nan 8.240 nan 0.000 0.490 499 G N 1.050 109.680 108.800 -0.283 0.000 2.608 499 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 499 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 499 G C -1.521 173.279 174.900 -0.167 0.000 1.425 499 G CA -0.575 44.441 45.100 -0.140 0.000 0.787 499 G HN 0.789 nan 8.290 nan 0.000 0.484 500 T N 0.029 114.597 114.554 0.024 0.000 3.011 500 T HA 0.697 5.048 4.350 0.001 0.000 0.303 500 T C -0.314 174.511 174.700 0.209 0.000 0.997 500 T CA 0.014 62.162 62.100 0.079 0.000 1.007 500 T CB 1.479 70.403 68.868 0.094 0.000 1.017 500 T HN 1.278 nan 8.240 nan 0.000 0.443 501 A N 3.337 126.283 122.820 0.210 0.000 2.330 501 A HA 0.773 5.094 4.320 0.001 0.000 0.327 501 A C 0.215 177.921 177.584 0.204 0.000 1.155 501 A CA -0.840 51.367 52.037 0.283 0.000 0.803 501 A CB 0.898 20.077 19.000 0.298 0.000 1.208 501 A HN 0.782 nan 8.150 nan 0.000 0.477 502 R N 1.121 121.707 120.500 0.144 0.000 2.738 502 R HA 0.204 4.545 4.340 0.001 0.000 0.268 502 R C 0.056 176.351 176.300 -0.007 0.000 1.062 502 R CA 0.081 56.185 56.100 0.007 0.000 1.158 502 R CB 0.648 30.910 30.300 -0.063 0.000 1.046 502 R HN 0.722 nan 8.270 nan 0.000 0.493 513 K N 0.977 121.139 120.400 -0.397 0.000 2.482 513 K HA 0.472 4.792 4.320 0.001 0.000 0.251 513 K C -1.478 174.866 176.600 -0.427 0.000 0.936 513 K CA -0.786 55.334 56.287 -0.278 0.000 0.791 513 K CB 1.678 34.107 32.500 -0.119 0.000 1.213 513 K HN 0.422 nan 8.250 nan 0.000 0.428 514 H N 0.141 119.231 119.070 0.033 0.000 2.812 514 H HA 0.571 5.128 4.556 0.001 0.000 0.355 514 H C -0.886 174.465 175.328 0.039 0.000 1.207 514 H CA -1.125 54.947 56.048 0.040 0.000 1.217 514 H CB 2.174 31.974 29.762 0.064 0.000 1.874 514 H HN 0.124 nan 8.280 nan 0.000 0.581 515 V N 0.822 120.840 119.914 0.173 0.000 2.532 515 V HA 0.330 4.451 4.120 0.001 0.000 0.294 515 V C 0.230 176.360 176.094 0.060 0.000 1.036 515 V CA -0.863 61.491 62.300 0.089 0.000 0.876 515 V CB 1.571 33.428 31.823 0.055 0.000 1.012 515 V HN 0.949 nan 8.190 nan 0.000 0.432 516 G N 2.667 111.479 108.800 0.019 0.000 2.338 516 G HA2 0.612 4.572 3.960 0.001 0.000 0.298 516 G HA3 0.612 4.572 3.960 0.001 0.000 0.298 516 G C -0.292 174.580 174.900 -0.047 0.000 1.140 516 G CA -0.161 44.910 45.100 -0.049 0.000 0.860 516 G HN 0.558 nan 8.290 nan 0.000 0.470 517 T N 1.075 115.583 114.554 -0.077 0.000 2.887 517 T HA 0.623 4.973 4.350 0.001 0.000 0.288 517 T C -1.522 173.141 174.700 -0.062 0.000 1.021 517 T CA -0.249 61.818 62.100 -0.054 0.000 1.000 517 T CB 1.668 70.496 68.868 -0.066 0.000 1.034 517 T HN 0.358 nan 8.240 nan 0.000 0.467 518 F N 2.444 122.294 119.950 -0.167 0.000 2.588 518 F HA 0.742 5.269 4.527 0.001 0.000 0.318 518 F C -1.395 174.237 175.800 -0.279 0.000 1.155 518 F CA -1.116 56.723 58.000 -0.269 0.000 0.967 518 F CB 1.126 39.954 39.000 -0.287 0.000 1.236 518 F HN 0.561 nan 8.300 nan 0.000 0.455 519 I N 4.261 124.616 120.570 -0.357 0.000 2.894 519 I HA 0.935 5.106 4.170 0.001 0.000 0.302 519 I C -0.906 174.956 176.117 -0.425 0.000 1.188 519 I CA -0.349 60.788 61.300 -0.270 0.000 1.014 519 I CB 2.251 40.024 38.000 -0.379 0.000 1.242 519 I HN 0.765 nan 8.210 nan 0.000 0.430 520 G N 4.681 113.403 108.800 -0.131 0.000 2.356 520 G HA2 0.508 4.469 3.960 0.001 0.000 0.294 520 G HA3 0.508 4.469 3.960 0.001 0.000 0.294 520 G C -1.931 173.115 174.900 0.244 0.000 1.423 520 G CA -0.567 44.477 45.100 -0.093 0.000 0.806 520 G HN 0.810 nan 8.290 nan 0.000 0.527 521 F N -1.797 118.309 119.950 0.261 0.000 2.626 521 F HA 0.966 5.494 4.527 0.001 0.000 0.311 521 F C -0.131 175.759 175.800 0.150 0.000 1.088 521 F CA -1.046 57.064 58.000 0.184 0.000 0.949 521 F CB 1.824 40.922 39.000 0.162 0.000 1.322 521 F HN 1.366 nan 8.300 nan 0.000 0.461 522 A N 0.975 123.984 122.820 0.314 0.000 2.608 522 A HA 0.824 5.145 4.320 0.001 0.000 0.292 522 A C -3.347 174.298 177.584 0.101 0.000 1.066 522 A CA -1.865 50.275 52.037 0.171 0.000 0.676 522 A CB 1.434 20.416 19.000 -0.031 0.000 1.277 522 A HN 0.470 nan 8.150 nan 0.000 0.413 523 P HA 0.325 nan 4.420 nan 0.000 0.271 523 P C 0.930 178.400 177.300 0.282 0.000 1.220 523 P CA 0.634 63.902 63.100 0.281 0.000 0.768 523 P CB 1.130 33.030 31.700 0.334 0.000 0.848 524 A N 4.765 127.769 122.820 0.307 0.000 1.917 524 A HA -0.255 4.066 4.320 0.001 0.000 0.219 524 A C 1.928 179.679 177.584 0.279 0.000 1.182 524 A CA 1.700 53.972 52.037 0.392 0.000 0.633 524 A CB -0.937 18.244 19.000 0.302 0.000 0.819 524 A HN 0.492 nan 8.150 nan 0.000 0.448 525 K N -1.101 119.412 120.400 0.188 0.000 2.057 525 K HA -0.084 4.237 4.320 0.001 0.000 0.207 525 K C -0.061 176.597 176.600 0.098 0.000 1.049 525 K CA 1.366 57.726 56.287 0.123 0.000 0.931 525 K CB -0.083 32.475 32.500 0.098 0.000 0.714 525 K HN 0.434 nan 8.250 nan 0.000 0.440 526 N N 0.645 119.414 118.700 0.115 0.000 2.790 526 N HA 0.184 4.924 4.740 0.001 0.000 0.256 526 N C -2.885 172.689 175.510 0.106 0.000 1.409 526 N CA -1.474 51.631 53.050 0.091 0.000 0.799 526 N CB 1.537 40.075 38.487 0.086 0.000 1.170 526 N HN -0.097 nan 8.380 nan 0.000 0.507 527 P HA 0.251 nan 4.420 nan 0.000 0.274 527 P C 0.220 177.572 177.300 0.086 0.000 1.231 527 P CA -0.313 62.855 63.100 0.114 0.000 0.790 527 P CB 1.406 33.129 31.700 0.038 0.000 0.951 528 R N 0.442 120.995 120.500 0.087 0.000 2.470 528 R HA 0.274 4.614 4.340 0.001 0.000 0.210 528 R C -0.299 176.031 176.300 0.050 0.000 0.873 528 R CA 0.421 56.555 56.100 0.057 0.000 1.015 528 R CB 0.274 30.597 30.300 0.038 0.000 1.348 528 R HN 0.277 nan 8.270 nan 0.000 0.650 529 V N 2.347 122.298 119.914 0.061 0.000 2.709 529 V HA 0.491 4.612 4.120 0.001 0.000 0.308 529 V C -0.338 175.837 176.094 0.135 0.000 1.062 529 V CA -0.785 61.548 62.300 0.055 0.000 0.901 529 V CB 2.719 34.530 31.823 -0.021 0.000 1.003 529 V HN -0.008 nan 8.190 nan 0.000 0.425 530 I N 4.100 124.754 120.570 0.141 0.000 2.354 530 I HA 0.527 4.697 4.170 0.001 0.000 0.292 530 I C -0.657 175.539 176.117 0.132 0.000 0.989 530 I CA -0.707 60.711 61.300 0.197 0.000 1.188 530 I CB 1.950 40.075 38.000 0.208 0.000 1.342 530 I HN 0.285 nan 8.210 nan 0.000 0.457 531 V N 5.793 125.812 119.914 0.175 0.000 2.409 531 V HA 0.718 4.839 4.120 0.001 0.000 0.291 531 V C 0.043 176.295 176.094 0.264 0.000 1.020 531 V CA -0.515 61.871 62.300 0.144 0.000 0.848 531 V CB 1.514 33.296 31.823 -0.069 0.000 0.990 531 V HN 0.809 nan 8.190 nan 0.000 0.430 532 A N 4.883 127.792 122.820 0.148 0.000 2.331 532 A HA 0.921 5.242 4.320 0.001 0.000 0.320 532 A C -0.984 176.664 177.584 0.107 0.000 1.138 532 A CA -0.550 51.553 52.037 0.111 0.000 0.790 532 A CB 1.668 20.687 19.000 0.031 0.000 1.206 532 A HN 0.695 nan 8.150 nan 0.000 0.470 533 V N 2.025 122.012 119.914 0.122 0.000 2.686 533 V HA 0.707 4.827 4.120 0.001 0.000 0.306 533 V C -0.035 176.092 176.094 0.055 0.000 1.065 533 V CA -0.247 62.107 62.300 0.090 0.000 0.894 533 V CB 2.081 33.980 31.823 0.127 0.000 1.004 533 V HN 1.135 nan 8.190 nan 0.000 0.424 534 T N 2.142 116.710 114.554 0.024 0.000 2.841 534 T HA 0.852 5.202 4.350 0.001 0.000 0.283 534 T C -1.014 173.690 174.700 0.007 0.000 1.000 534 T CA -0.603 61.502 62.100 0.009 0.000 0.977 534 T CB 1.844 70.710 68.868 -0.002 0.000 0.979 534 T HN 0.239 nan 8.240 nan 0.000 0.446 535 I N 2.678 123.251 120.570 0.005 0.000 2.436 535 I HA 0.420 4.590 4.170 0.001 0.000 0.289 535 I C -0.679 175.448 176.117 0.017 0.000 1.010 535 I CA -0.411 60.895 61.300 0.010 0.000 1.098 535 I CB 1.890 39.893 38.000 0.005 0.000 1.266 535 I HN 0.740 nan 8.210 nan 0.000 0.434 536 D N 6.726 127.139 120.400 0.022 0.000 2.329 536 D HA 0.270 4.910 4.640 0.001 0.000 0.232 536 D C -0.309 176.016 176.300 0.042 0.000 1.088 536 D CA -0.015 54.002 54.000 0.028 0.000 0.835 536 D CB 0.598 41.406 40.800 0.013 0.000 1.078 536 D HN 0.561 nan 8.370 nan 0.000 0.495 537 E N 1.958 122.197 120.200 0.065 0.000 2.246 537 E HA -0.135 4.216 4.350 0.001 0.000 0.211 537 E C -2.140 174.514 176.600 0.090 0.000 1.278 537 E CA -0.047 56.403 56.400 0.084 0.000 0.694 537 E CB -0.930 28.800 29.700 0.051 0.000 1.166 537 E HN 0.467 nan 8.360 nan 0.000 0.370 538 P HA -0.052 nan 4.420 nan 0.000 0.267 538 P C 0.295 177.646 177.300 0.086 0.000 1.205 538 P CA 0.264 63.407 63.100 0.072 0.000 0.765 538 P CB 1.344 33.039 31.700 -0.009 0.000 0.828 539 T N 1.081 115.657 114.554 0.038 0.000 3.042 539 T HA 0.253 4.603 4.350 0.001 0.000 0.245 539 T C 0.734 175.373 174.700 -0.103 0.000 1.029 539 T CA 0.612 62.716 62.100 0.007 0.000 1.120 539 T CB 0.240 69.105 68.868 -0.005 0.000 0.917 539 T HN 0.561 nan 8.240 nan 0.000 0.467 540 A N 0.140 122.849 122.820 -0.185 0.000 2.356 540 A HA 0.629 4.949 4.320 0.001 0.000 0.323 540 A C -0.550 176.824 177.584 -0.349 0.000 1.119 540 A CA -0.544 51.224 52.037 -0.448 0.000 0.790 540 A CB 0.089 18.646 19.000 -0.738 0.000 1.273 540 A HN 0.656 nan 8.150 nan 0.000 0.452 541 H N -0.629 118.339 119.070 -0.169 0.000 2.826 541 H HA -0.011 4.545 4.556 0.001 0.000 0.306 541 H C 0.702 176.015 175.328 -0.026 0.000 1.235 541 H CA 1.607 57.605 56.048 -0.083 0.000 1.150 541 H CB -1.597 28.078 29.762 -0.145 0.000 1.409 541 H HN 2.386 nan 8.280 nan 0.000 0.420 542 G N -1.957 106.683 108.800 -0.267 0.000 2.541 542 G HA2 -0.074 3.886 3.960 0.001 0.000 0.686 542 G HA3 -0.074 3.886 3.960 0.001 0.000 0.686 542 G C -0.343 174.151 174.900 -0.678 0.000 1.286 542 G CA -0.263 44.572 45.100 -0.442 0.000 0.894 542 G HN 0.231 nan 8.290 nan 0.000 0.575 543 Y N -1.895 118.399 120.300 -0.011 0.000 2.550 543 Y HA 0.371 4.921 4.550 0.001 0.000 0.275 543 Y C 1.003 176.874 175.900 -0.048 0.000 1.148 543 Y CA -0.363 57.691 58.100 -0.076 0.000 1.200 543 Y CB 0.085 38.418 38.460 -0.211 0.000 1.299 543 Y HN 0.624 nan 8.280 nan 0.000 0.509 544 Y N 2.888 123.219 120.300 0.053 0.000 2.544 544 Y HA 0.301 4.852 4.550 0.001 0.000 0.330 544 Y C 1.575 177.486 175.900 0.018 0.000 1.136 544 Y CA -0.170 57.950 58.100 0.033 0.000 1.417 544 Y CB 1.177 39.666 38.460 0.049 0.000 1.229 544 Y HN 0.290 nan 8.280 nan 0.000 0.532 545 G N 3.979 112.412 108.800 -0.612 0.000 2.485 545 G HA2 -0.311 3.650 3.960 0.001 0.000 0.221 545 G HA3 -0.311 3.650 3.960 0.001 0.000 0.221 545 G C 1.584 176.325 174.900 -0.266 0.000 1.115 545 G CA 0.878 45.728 45.100 -0.418 0.000 0.751 545 G HN 0.942 nan 8.290 nan 0.000 0.567 546 G N 0.049 108.589 108.800 -0.432 0.000 2.404 546 G HA2 -0.114 3.847 3.960 0.001 0.000 0.215 546 G HA3 -0.114 3.847 3.960 0.001 0.000 0.215 546 G C 1.805 176.793 174.900 0.146 0.000 1.174 546 G CA 1.345 46.530 45.100 0.141 0.000 0.780 546 G HN 0.512 nan 8.290 nan 0.000 0.537 547 V N 0.154 120.165 119.914 0.162 0.000 2.283 547 V HA -0.102 4.019 4.120 0.001 0.000 0.243 547 V C 2.786 178.897 176.094 0.028 0.000 1.039 547 V CA 2.163 64.530 62.300 0.112 0.000 1.016 547 V CB -0.343 31.571 31.823 0.151 0.000 0.650 547 V HN 0.157 nan 8.190 nan 0.000 0.449 548 V N 0.702 120.559 119.914 -0.096 0.000 2.283 548 V HA -0.028 4.092 4.120 0.001 0.000 0.243 548 V C 2.713 178.742 176.094 -0.107 0.000 1.039 548 V CA 2.168 64.287 62.300 -0.301 0.000 1.016 548 V CB -0.884 30.671 31.823 -0.446 0.000 0.650 548 V HN 0.654 nan 8.190 nan 0.000 0.449 549 A N -0.380 122.406 122.820 -0.057 0.000 2.275 549 A HA 0.331 4.651 4.320 0.001 0.000 0.212 549 A C 2.080 179.643 177.584 -0.035 0.000 1.201 549 A CA 0.888 52.929 52.037 0.007 0.000 0.843 549 A CB -0.361 18.667 19.000 0.048 0.000 0.873 549 A HN 0.502 nan 8.150 nan 0.000 0.492 550 G N 0.082 108.808 108.800 -0.124 0.000 2.426 550 G HA2 -0.023 3.937 3.960 0.001 0.000 0.214 550 G HA3 -0.023 3.937 3.960 0.001 0.000 0.214 550 G C 1.748 176.497 174.900 -0.252 0.000 1.156 550 G CA 1.168 45.993 45.100 -0.457 0.000 0.802 550 G HN 0.563 nan 8.290 nan 0.000 0.534 551 S N 2.140 117.787 115.700 -0.088 0.000 2.343 551 S HA -0.072 4.399 4.470 0.001 0.000 0.219 551 S C 0.144 174.709 174.600 -0.058 0.000 1.033 551 S CA 1.387 59.554 58.200 -0.054 0.000 1.014 551 S CB -1.482 61.710 63.200 -0.013 0.000 0.915 551 S HN 0.349 nan 8.310 nan 0.000 0.435 552 P HA -0.125 nan 4.420 nan 0.000 0.218 552 P C 1.429 178.694 177.300 -0.059 0.000 1.148 552 P CA 1.010 64.088 63.100 -0.036 0.000 0.822 552 P CB -0.237 31.461 31.700 -0.002 0.000 0.784 553 F N 2.312 122.143 119.950 -0.198 0.000 2.095 553 F HA -0.166 4.362 4.527 0.001 0.000 0.298 553 F C 2.450 178.122 175.800 -0.215 0.000 1.104 553 F CA 1.866 59.730 58.000 -0.227 0.000 1.232 553 F CB -0.506 38.240 39.000 -0.423 0.000 0.987 553 F HN -0.233 nan 8.300 nan 0.000 0.475 554 K N 0.701 120.991 120.400 -0.183 0.000 2.002 554 K HA -0.228 4.092 4.320 0.001 0.000 0.209 554 K C 2.095 178.555 176.600 -0.233 0.000 1.048 554 K CA 1.922 58.091 56.287 -0.198 0.000 0.930 554 K CB -0.254 32.208 32.500 -0.064 0.000 0.714 554 K HN 0.271 nan 8.250 nan 0.000 0.438 555 K N 0.560 120.860 120.400 -0.166 0.000 2.009 555 K HA -0.130 4.191 4.320 0.001 0.000 0.210 555 K C 2.216 178.715 176.600 -0.169 0.000 1.049 555 K CA 2.014 58.219 56.287 -0.137 0.000 0.929 555 K CB -0.283 32.158 32.500 -0.099 0.000 0.714 555 K HN 0.187 nan 8.250 nan 0.000 0.440 556 I N 0.584 121.033 120.570 -0.202 0.000 2.208 556 I HA -0.302 3.869 4.170 0.001 0.000 0.245 556 I C 2.578 178.529 176.117 -0.278 0.000 1.097 556 I CA 1.049 62.226 61.300 -0.205 0.000 1.363 556 I CB -0.150 37.745 38.000 -0.175 0.000 1.051 556 I HN 0.210 nan 8.210 nan 0.000 0.413 557 M N 1.085 120.409 119.600 -0.460 0.000 2.077 557 M HA -0.066 4.414 4.480 0.001 0.000 0.261 557 M C 2.143 178.238 176.300 -0.342 0.000 1.070 557 M CA 2.261 57.264 55.300 -0.494 0.000 1.125 557 M CB -1.026 31.072 32.600 -0.837 0.000 1.339 557 M HN 0.170 nan 8.290 nan 0.000 0.409 558 G N -0.914 107.720 108.800 -0.276 0.000 2.459 558 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 558 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 558 G C 1.538 176.362 174.900 -0.127 0.000 1.183 558 G CA 0.891 45.890 45.100 -0.168 0.000 0.776 558 G HN 0.661 nan 8.290 nan 0.000 0.552 559 G N 0.606 109.337 108.800 -0.116 0.000 2.476 559 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 559 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 559 G C 2.167 177.017 174.900 -0.083 0.000 1.164 559 G CA 1.622 46.673 45.100 -0.082 0.000 0.768 559 G HN 0.445 nan 8.290 nan 0.000 0.560 560 S N 0.200 115.830 115.700 -0.117 0.000 2.382 560 S HA -0.039 4.432 4.470 0.001 0.000 0.228 560 S C 2.217 176.757 174.600 -0.101 0.000 1.027 560 S CA 0.690 58.830 58.200 -0.100 0.000 0.991 560 S CB -0.180 62.951 63.200 -0.116 0.000 0.823 560 S HN 0.140 nan 8.310 nan 0.000 0.469 561 L N 2.160 123.287 121.223 -0.161 0.000 2.056 561 L HA -0.006 4.335 4.340 0.001 0.000 0.207 561 L C 2.077 178.915 176.870 -0.053 0.000 1.078 561 L CA 1.450 56.183 54.840 -0.179 0.000 0.749 561 L CB -1.639 40.155 42.059 -0.442 0.000 0.901 561 L HN 0.295 nan 8.230 nan 0.000 0.433 562 N N -0.181 118.501 118.700 -0.029 0.000 2.039 562 N HA -0.185 4.555 4.740 0.001 0.000 0.193 562 N C 1.937 177.452 175.510 0.009 0.000 1.044 562 N CA 1.383 54.443 53.050 0.017 0.000 0.847 562 N CB -0.108 38.389 38.487 0.016 0.000 1.030 562 N HN 0.248 nan 8.380 nan 0.000 0.422 563 I N 0.433 120.998 120.570 -0.008 0.000 2.194 563 I HA -0.280 3.891 4.170 0.001 0.000 0.246 563 I C 1.572 177.693 176.117 0.006 0.000 1.093 563 I CA 1.054 62.354 61.300 -0.001 0.000 1.355 563 I CB -0.229 37.767 38.000 -0.007 0.000 1.046 563 I HN 0.276 nan 8.210 nan 0.000 0.413 564 L N 0.479 121.702 121.223 -0.000 0.000 2.610 564 L HA 0.104 4.445 4.340 0.001 0.000 0.232 564 L C 1.314 178.198 176.870 0.023 0.000 1.149 564 L CA 0.397 55.242 54.840 0.009 0.000 0.872 564 L CB -0.632 41.426 42.059 -0.000 0.000 0.992 564 L HN 0.516 nan 8.230 nan 0.000 0.447 565 G N 1.531 110.349 108.800 0.030 0.000 2.295 565 G HA2 -0.292 3.669 3.960 0.001 0.000 0.287 565 G HA3 -0.292 3.669 3.960 0.001 0.000 0.287 565 G C -0.063 174.878 174.900 0.068 0.000 1.055 565 G CA -0.067 45.060 45.100 0.046 0.000 0.922 565 G HN 0.321 nan 8.290 nan 0.000 0.503 566 I N 1.620 122.244 120.570 0.090 0.000 2.331 566 I HA 0.385 4.555 4.170 0.001 0.000 0.292 566 I C 1.080 177.353 176.117 0.261 0.000 0.998 566 I CA -0.366 61.024 61.300 0.150 0.000 1.267 566 I CB 1.601 39.676 38.000 0.125 0.000 1.386 566 I HN 0.333 nan 8.210 nan 0.000 0.476 567 S N 6.245 122.063 115.700 0.198 0.000 2.565 567 S HA 0.442 4.913 4.470 0.001 0.000 0.276 567 S C -2.436 172.191 174.600 0.045 0.000 1.326 567 S CA -1.413 56.865 58.200 0.129 0.000 1.045 567 S CB 0.359 63.586 63.200 0.045 0.000 0.918 567 S HN 0.294 nan 8.310 nan 0.000 0.505 568 P HA 0.087 nan 4.420 nan 0.000 0.265 568 P C 0.958 177.967 177.300 -0.485 0.000 1.187 568 P CA -0.081 62.503 63.100 -0.860 0.000 0.766 568 P CB 0.359 31.745 31.700 -0.523 0.000 0.820 569 T N -0.955 113.279 114.554 -0.533 0.000 3.014 569 T HA 0.123 4.473 4.350 0.001 0.000 0.250 569 T C 0.408 175.013 174.700 -0.157 0.000 1.060 569 T CA 0.125 62.098 62.100 -0.212 0.000 1.040 569 T CB -0.082 68.737 68.868 -0.082 0.000 0.971 569 T HN 0.480 nan 8.240 nan 0.000 0.497 570 K N 0.890 121.167 120.400 -0.206 0.000 2.426 570 K HA 0.697 5.017 4.320 0.001 0.000 0.251 570 K C -3.461 173.060 176.600 -0.130 0.000 0.941 570 K CA -2.486 53.727 56.287 -0.124 0.000 0.808 570 K CB 1.221 33.673 32.500 -0.079 0.000 1.265 570 K HN -0.230 nan 8.250 nan 0.000 0.432 571 P HA -0.029 nan 4.420 nan 0.000 0.264 571 P C -0.707 176.555 177.300 -0.063 0.000 1.183 571 P CA 0.028 63.087 63.100 -0.068 0.000 0.763 571 P CB 0.315 31.989 31.700 -0.043 0.000 0.807 572 L N 2.165 123.352 121.223 -0.059 0.000 2.439 572 L HA 0.146 4.486 4.340 0.001 0.000 0.269 572 L C 1.313 178.169 176.870 -0.022 0.000 1.179 572 L CA 0.144 54.960 54.840 -0.041 0.000 0.828 572 L CB -0.081 41.958 42.059 -0.032 0.000 1.106 572 L HN 0.380 nan 8.230 nan 0.000 0.467 573 T N 0.000 114.547 114.554 -0.012 0.000 3.816 573 T HA 0.000 4.351 4.350 0.001 0.000 0.228 573 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 573 T CB 0.000 68.868 68.868 0.000 0.000 0.612 573 T HN 0.000 nan 8.240 nan 0.000 0.658