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 2x8u_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADLLSKFDPL IAEREALLAT GVRDPYAIVM DKVLSPTEAM INGRKTILLG DATA SEQUENCE TYNYMGMTFD PDVIAAGKQA LDEFGSGTTG SRVLNGTYQG HKACEDALKE DATA SEQUENCE FYGTEHAIVF STGYQANLGM ISTLAGKGDY IILDADSHAS IYDGCWLGDA DATA SEQUENCE EIVRFRHNSV EDLDKRLGRL PAEAGKLVVL EGVYSMMGDI APLQEMVAVS DATA SEQUENCE KKHGAMILVD EAHGMGFFGE HGRGVFEEAG VEADVDFVVG TFSXSVGTVG DATA SEQUENCE GFCVSNHPKF EVLRLVCRPY VFTASLPPSV VATAATSIRK LMHAGDKRAH DATA SEQUENCE LWKNSRRLHQ GLRDMGYKLG TETAQSAIIA VILTDMAQAV ALWQGLLEAG DATA SEQUENCE LYVNTARPPA TPAGMFLLRC SLCAEHSDEQ VEQILGMFES AGRATGVIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 D N 0.338 120.722 120.400 -0.027 0.000 2.958 3 D HA 0.475 5.118 4.640 0.005 0.000 0.306 3 D C 0.607 176.885 176.300 -0.037 0.000 1.226 3 D CA -0.503 53.482 54.000 -0.024 0.000 1.032 3 D CB -0.055 40.740 40.800 -0.009 0.000 1.400 3 D HN 0.309 nan 8.370 nan 0.000 0.587 4 L N -0.834 120.375 121.223 -0.023 0.000 2.362 4 L HA 0.015 4.358 4.340 0.005 0.000 0.219 4 L C 1.523 178.373 176.870 -0.033 0.000 1.134 4 L CA 0.652 55.471 54.840 -0.034 0.000 0.807 4 L CB -0.413 41.645 42.059 -0.003 0.000 0.927 4 L HN 0.232 nan 8.230 nan 0.000 0.447 5 L N -1.686 119.553 121.223 0.027 0.000 2.567 5 L HA 0.071 4.415 4.340 0.005 0.000 0.225 5 L C 2.355 179.243 176.870 0.031 0.000 1.119 5 L CA 0.602 55.524 54.840 0.136 0.000 0.871 5 L CB -0.170 42.000 42.059 0.185 0.000 1.036 5 L HN -0.006 nan 8.230 nan 0.000 0.459 6 S N 0.561 116.227 115.700 -0.057 0.000 2.399 6 S HA -0.211 4.262 4.470 0.005 0.000 0.231 6 S C 1.887 176.400 174.600 -0.146 0.000 1.022 6 S CA 1.387 59.545 58.200 -0.070 0.000 0.983 6 S CB -0.224 62.937 63.200 -0.066 0.000 0.803 6 S HN 0.597 nan 8.310 nan 0.000 0.480 7 K N 0.501 120.711 120.400 -0.317 0.000 2.360 7 K HA -0.041 4.283 4.320 0.005 0.000 0.201 7 K C 0.595 176.920 176.600 -0.458 0.000 1.046 7 K CA 1.148 57.175 56.287 -0.434 0.000 0.945 7 K CB -0.429 31.718 32.500 -0.589 0.000 0.750 7 K HN 0.315 nan 8.250 nan 0.000 0.464 8 F N 1.745 121.674 119.950 -0.036 0.000 2.732 8 F HA 0.158 4.689 4.527 0.006 0.000 0.303 8 F C 1.082 176.860 175.800 -0.037 0.000 1.110 8 F CA -0.457 57.519 58.000 -0.040 0.000 1.355 8 F CB 0.005 38.979 39.000 -0.044 0.000 1.081 8 F HN -0.044 nan 8.300 nan 0.000 0.565 9 D N 1.368 121.809 120.400 0.069 0.000 2.117 9 D HA -0.127 4.516 4.640 0.005 0.000 0.197 9 D C -0.316 176.003 176.300 0.032 0.000 0.987 9 D CA 1.486 55.511 54.000 0.041 0.000 0.829 9 D CB -1.445 39.358 40.800 0.006 0.000 0.961 9 D HN 0.174 nan 8.370 nan 0.000 0.460 10 P HA -0.108 nan 4.420 nan 0.000 0.215 10 P C 1.713 179.029 177.300 0.026 0.000 1.153 10 P CA 0.612 63.722 63.100 0.016 0.000 0.853 10 P CB 0.024 31.728 31.700 0.007 0.000 0.788 11 L N -0.601 120.650 121.223 0.048 0.000 2.017 11 L HA -0.122 4.221 4.340 0.005 0.000 0.208 11 L C 2.213 179.087 176.870 0.007 0.000 1.073 11 L CA 1.720 56.579 54.840 0.032 0.000 0.745 11 L CB -1.302 40.790 42.059 0.056 0.000 0.894 11 L HN -0.138 nan 8.230 nan 0.000 0.432 12 I N -0.288 120.294 120.570 0.021 0.000 2.163 12 I HA -0.331 3.842 4.170 0.005 0.000 0.243 12 I C 2.599 178.716 176.117 0.000 0.000 1.085 12 I CA 1.339 62.640 61.300 0.001 0.000 1.347 12 I CB -0.711 37.299 38.000 0.018 0.000 1.044 12 I HN 0.378 nan 8.210 nan 0.000 0.408 13 A N 0.082 122.908 122.820 0.009 0.000 1.902 13 A HA -0.269 4.054 4.320 0.005 0.000 0.217 13 A C 2.347 179.934 177.584 0.006 0.000 1.181 13 A CA 1.895 53.936 52.037 0.007 0.000 0.623 13 A CB -0.676 18.329 19.000 0.007 0.000 0.818 13 A HN 0.495 nan 8.150 nan 0.000 0.443 14 E N -0.488 119.716 120.200 0.007 0.000 2.110 14 E HA -0.247 4.106 4.350 0.005 0.000 0.193 14 E C 2.276 178.880 176.600 0.006 0.000 0.988 14 E CA 1.308 57.713 56.400 0.008 0.000 0.804 14 E CB -0.111 29.596 29.700 0.011 0.000 0.745 14 E HN 0.605 nan 8.360 nan 0.000 0.458 15 R N 0.476 120.973 120.500 -0.006 0.000 2.066 15 R HA -0.111 4.233 4.340 0.005 0.000 0.232 15 R C 2.142 178.443 176.300 0.002 0.000 1.131 15 R CA 1.588 57.682 56.100 -0.011 0.000 0.955 15 R CB 0.024 30.297 30.300 -0.045 0.000 0.851 15 R HN 0.171 nan 8.270 nan 0.000 0.432 16 E N -0.195 120.005 120.200 0.000 0.000 2.153 16 E HA -0.191 4.163 4.350 0.005 0.000 0.194 16 E C 1.848 178.454 176.600 0.011 0.000 0.988 16 E CA 1.116 57.520 56.400 0.006 0.000 0.811 16 E CB -0.049 29.654 29.700 0.004 0.000 0.746 16 E HN 0.467 nan 8.360 nan 0.000 0.466 17 A N 0.836 123.662 122.820 0.011 0.000 1.897 17 A HA -0.127 4.196 4.320 0.005 0.000 0.215 17 A C 2.079 179.673 177.584 0.016 0.000 1.181 17 A CA 0.827 52.871 52.037 0.012 0.000 0.620 17 A CB -0.317 18.689 19.000 0.011 0.000 0.821 17 A HN 0.079 nan 8.150 nan 0.000 0.443 18 L N -0.276 120.958 121.223 0.019 0.000 2.017 18 L HA -0.120 4.223 4.340 0.005 0.000 0.208 18 L C 2.454 179.344 176.870 0.033 0.000 1.073 18 L CA 1.496 56.352 54.840 0.026 0.000 0.745 18 L CB -0.720 41.358 42.059 0.031 0.000 0.894 18 L HN 0.355 nan 8.230 nan 0.000 0.432 19 L N -1.326 119.917 121.223 0.033 0.000 2.141 19 L HA -0.138 4.206 4.340 0.005 0.000 0.209 19 L C 2.574 179.463 176.870 0.031 0.000 1.094 19 L CA 0.855 55.718 54.840 0.039 0.000 0.763 19 L CB -0.730 41.351 42.059 0.037 0.000 0.908 19 L HN 0.266 nan 8.230 nan 0.000 0.437 20 A N 0.244 123.078 122.820 0.023 0.000 2.024 20 A HA -0.218 4.106 4.320 0.005 0.000 0.220 20 A C 2.343 179.938 177.584 0.019 0.000 1.164 20 A CA 2.106 54.154 52.037 0.019 0.000 0.643 20 A CB -0.874 18.134 19.000 0.014 0.000 0.806 20 A HN 0.525 nan 8.150 nan 0.000 0.451 21 T N -4.251 110.316 114.554 0.022 0.000 3.113 21 T HA 0.336 4.689 4.350 0.005 0.000 0.263 21 T C 1.463 176.178 174.700 0.025 0.000 1.143 21 T CA 1.173 63.285 62.100 0.021 0.000 1.090 21 T CB -0.204 68.676 68.868 0.020 0.000 0.922 21 T HN 1.718 nan 8.240 nan 0.000 0.521 22 G N 0.884 109.703 108.800 0.031 0.000 2.175 22 G HA2 -0.243 3.720 3.960 0.005 0.000 0.244 22 G HA3 -0.243 3.720 3.960 0.005 0.000 0.244 22 G C 0.220 175.149 174.900 0.047 0.000 0.982 22 G CA 0.101 45.221 45.100 0.034 0.000 0.641 22 G HN 1.502 nan 8.290 nan 0.000 0.527 23 V N -1.201 118.749 119.914 0.060 0.000 2.963 23 V HA 0.724 4.848 4.120 0.005 0.000 0.306 23 V C 1.020 177.190 176.094 0.126 0.000 1.077 23 V CA -0.321 62.033 62.300 0.091 0.000 1.124 23 V CB 0.941 32.823 31.823 0.098 0.000 0.987 23 V HN 0.581 nan 8.190 nan 0.000 0.487 24 R N 2.361 122.967 120.500 0.177 0.000 2.590 24 R HA 0.192 4.536 4.340 0.005 0.000 0.274 24 R C -0.276 176.225 176.300 0.336 0.000 1.061 24 R CA 0.247 56.485 56.100 0.229 0.000 1.081 24 R CB 0.147 30.561 30.300 0.189 0.000 0.984 24 R HN 1.017 nan 8.270 nan 0.000 0.448 25 D N 5.124 125.685 120.400 0.269 0.000 2.313 25 D HA 0.177 4.820 4.640 0.005 0.000 0.239 25 D C -1.680 174.784 176.300 0.274 0.000 1.142 25 D CA -2.237 51.901 54.000 0.230 0.000 0.847 25 D CB 1.453 42.358 40.800 0.175 0.000 1.082 25 D HN 0.361 nan 8.370 nan 0.000 0.480 26 P HA -0.089 nan 4.420 nan 0.000 0.233 26 P C 0.466 177.700 177.300 -0.111 0.000 1.167 26 P CA 0.669 63.699 63.100 -0.116 0.000 0.770 26 P CB 0.037 31.310 31.700 -0.711 0.000 0.837 27 Y N -0.329 119.992 120.300 0.035 0.000 2.461 27 Y HA 0.412 4.965 4.550 0.005 0.000 0.277 27 Y C 1.828 177.756 175.900 0.046 0.000 1.182 27 Y CA 0.092 58.210 58.100 0.030 0.000 1.276 27 Y CB -0.038 38.420 38.460 -0.002 0.000 1.087 27 Y HN -0.035 nan 8.280 nan 0.000 0.519 28 A N -0.154 122.779 122.820 0.188 0.000 2.616 28 A HA 0.328 4.652 4.320 0.005 0.000 0.294 28 A C -0.147 177.501 177.584 0.107 0.000 1.091 28 A CA -0.232 51.884 52.037 0.133 0.000 0.971 28 A CB -0.179 18.894 19.000 0.121 0.000 1.222 28 A HN 0.090 nan 8.150 nan 0.000 0.521 29 I N 1.679 122.315 120.570 0.109 0.000 2.452 29 I HA 0.215 4.388 4.170 0.005 0.000 0.287 29 I C -0.416 175.698 176.117 -0.005 0.000 1.079 29 I CA 0.152 61.488 61.300 0.059 0.000 1.387 29 I CB 0.912 38.947 38.000 0.059 0.000 1.404 29 I HN -0.032 nan 8.210 nan 0.000 0.522 30 V N 7.258 127.161 119.914 -0.019 0.000 2.487 30 V HA 0.345 4.468 4.120 0.005 0.000 0.298 30 V C 0.282 176.345 176.094 -0.052 0.000 1.028 30 V CA -0.819 61.464 62.300 -0.030 0.000 0.860 30 V CB 1.953 33.772 31.823 -0.008 0.000 0.991 30 V HN 0.514 nan 8.190 nan 0.000 0.427 31 M N 3.475 123.037 119.600 -0.064 0.000 2.383 31 M HA 0.243 4.726 4.480 0.005 0.000 0.337 31 M C 0.826 177.109 176.300 -0.027 0.000 1.422 31 M CA 0.019 55.284 55.300 -0.059 0.000 1.333 31 M CB -0.159 32.403 32.600 -0.065 0.000 1.488 31 M HN 0.567 nan 8.290 nan 0.000 0.454 32 D N 2.366 122.752 120.400 -0.023 0.000 2.144 32 D HA -0.013 4.630 4.640 0.005 0.000 0.200 32 D C 0.264 176.563 176.300 -0.002 0.000 0.978 32 D CA 1.309 55.303 54.000 -0.011 0.000 0.833 32 D CB 0.599 41.392 40.800 -0.011 0.000 0.961 32 D HN 0.481 nan 8.370 nan 0.000 0.470 33 K N -0.072 120.326 120.400 -0.003 0.000 2.523 33 K HA 0.448 4.771 4.320 0.005 0.000 0.257 33 K C -1.432 175.175 176.600 0.011 0.000 0.932 33 K CA -0.557 55.736 56.287 0.009 0.000 0.812 33 K CB 3.613 36.114 32.500 0.001 0.000 1.326 33 K HN -0.301 nan 8.250 nan 0.000 0.433 34 V N 5.021 124.961 119.914 0.044 0.000 2.350 34 V HA 0.216 4.339 4.120 0.005 0.000 0.285 34 V C 0.956 177.046 176.094 -0.006 0.000 1.014 34 V CA -0.487 61.848 62.300 0.058 0.000 0.831 34 V CB 1.175 33.098 31.823 0.167 0.000 1.000 34 V HN 0.738 nan 8.190 nan 0.000 0.433 35 L N 3.055 124.221 121.223 -0.095 0.000 2.209 35 L HA 0.181 4.525 4.340 0.005 0.000 0.207 35 L C 1.037 177.662 176.870 -0.409 0.000 1.094 35 L CA 0.857 55.586 54.840 -0.185 0.000 0.790 35 L CB 0.033 42.020 42.059 -0.121 0.000 0.932 35 L HN 0.822 nan 8.230 nan 0.000 0.447 36 S N -3.146 112.304 115.700 -0.416 0.000 2.661 36 S HA 0.365 4.838 4.470 0.005 0.000 0.268 36 S C -2.517 171.939 174.600 -0.240 0.000 1.162 36 S CA -0.911 56.952 58.200 -0.561 0.000 0.817 36 S CB 1.144 64.163 63.200 -0.301 0.000 1.141 36 S HN -0.305 nan 8.310 nan 0.000 0.477 37 P HA 0.025 nan 4.420 nan 0.000 0.222 37 P C 1.140 178.414 177.300 -0.044 0.000 1.147 37 P CA 1.804 64.944 63.100 0.066 0.000 0.790 37 P CB -0.212 31.525 31.700 0.061 0.000 0.780 38 T N -5.496 109.005 114.554 -0.089 0.000 3.044 38 T HA 0.257 4.610 4.350 0.005 0.000 0.260 38 T C 0.271 174.979 174.700 0.014 0.000 1.019 38 T CA -0.237 61.816 62.100 -0.078 0.000 0.921 38 T CB -0.004 68.797 68.868 -0.111 0.000 1.053 38 T HN 0.004 nan 8.240 nan 0.000 0.533 39 E N 0.190 120.379 120.200 -0.019 0.000 2.308 39 E HA 0.707 5.060 4.350 0.005 0.000 0.275 39 E C -1.442 175.142 176.600 -0.027 0.000 0.890 39 E CA -1.086 55.306 56.400 -0.013 0.000 0.754 39 E CB 2.436 32.118 29.700 -0.030 0.000 1.207 39 E HN 0.363 nan 8.360 nan 0.000 0.426 40 A N 2.596 125.404 122.820 -0.020 0.000 2.587 40 A HA 0.674 4.997 4.320 0.005 0.000 0.293 40 A C -1.288 176.278 177.584 -0.029 0.000 1.087 40 A CA -0.828 51.194 52.037 -0.026 0.000 0.692 40 A CB 1.390 20.369 19.000 -0.036 0.000 1.291 40 A HN 0.457 nan 8.150 nan 0.000 0.407 41 M N 1.911 121.494 119.600 -0.028 0.000 2.108 41 M HA 0.434 4.917 4.480 0.005 0.000 0.354 41 M C -0.868 175.412 176.300 -0.034 0.000 1.229 41 M CA 0.122 55.406 55.300 -0.028 0.000 1.081 41 M CB -0.135 32.452 32.600 -0.021 0.000 1.606 41 M HN 0.487 nan 8.290 nan 0.000 0.467 42 I N 3.433 123.980 120.570 -0.038 0.000 2.410 42 I HA 0.230 4.403 4.170 0.005 0.000 0.286 42 I C 0.557 176.655 176.117 -0.032 0.000 1.009 42 I CA -0.607 60.668 61.300 -0.041 0.000 1.111 42 I CB 1.430 39.397 38.000 -0.055 0.000 1.262 42 I HN 0.733 nan 8.210 nan 0.000 0.443 43 N N 4.950 123.636 118.700 -0.023 0.000 2.721 43 N HA -0.214 4.529 4.740 0.005 0.000 0.249 43 N C 0.825 176.323 175.510 -0.020 0.000 1.072 43 N CA 1.404 54.444 53.050 -0.017 0.000 0.710 43 N CB -0.687 37.789 38.487 -0.017 0.000 0.993 43 N HN 1.147 nan 8.380 nan 0.000 0.547 44 G N -1.143 107.645 108.800 -0.020 0.000 2.179 44 G HA2 -0.360 3.604 3.960 0.005 0.000 0.260 44 G HA3 -0.360 3.604 3.960 0.005 0.000 0.260 44 G C 0.054 174.940 174.900 -0.023 0.000 0.977 44 G CA 0.539 45.627 45.100 -0.019 0.000 0.641 44 G HN 0.785 nan 8.290 nan 0.000 0.533 45 R N 0.531 121.014 120.500 -0.029 0.000 2.445 45 R HA 0.568 4.912 4.340 0.005 0.000 0.308 45 R C 0.174 176.455 176.300 -0.031 0.000 0.961 45 R CA -0.791 55.290 56.100 -0.032 0.000 0.862 45 R CB 0.695 30.969 30.300 -0.043 0.000 1.144 45 R HN 0.137 nan 8.270 nan 0.000 0.447 46 K N 2.742 123.126 120.400 -0.027 0.000 2.383 46 K HA 0.114 4.438 4.320 0.005 0.000 0.286 46 K C -1.247 175.340 176.600 -0.022 0.000 1.051 46 K CA 0.318 56.591 56.287 -0.024 0.000 0.974 46 K CB 0.811 33.298 32.500 -0.022 0.000 0.968 46 K HN 0.553 nan 8.250 nan 0.000 0.475 47 T N 5.194 119.739 114.554 -0.015 0.000 2.881 47 T HA 0.353 4.706 4.350 0.005 0.000 0.290 47 T C -0.090 174.625 174.700 0.024 0.000 1.000 47 T CA -0.663 61.435 62.100 -0.003 0.000 0.978 47 T CB 0.772 69.638 68.868 -0.004 0.000 0.997 47 T HN 0.463 nan 8.240 nan 0.000 0.443 48 I N 3.336 123.930 120.570 0.040 0.000 2.471 48 I HA 0.186 4.359 4.170 0.005 0.000 0.286 48 I C 0.039 176.239 176.117 0.139 0.000 1.079 48 I CA -0.401 60.952 61.300 0.088 0.000 1.398 48 I CB 0.504 38.554 38.000 0.083 0.000 1.403 48 I HN 0.365 nan 8.210 nan 0.000 0.530 49 L N 7.507 128.836 121.223 0.177 0.000 2.278 49 L HA 0.194 4.537 4.340 0.005 0.000 0.287 49 L C 0.231 177.286 176.870 0.309 0.000 1.072 49 L CA -0.168 54.803 54.840 0.219 0.000 0.819 49 L CB 0.966 43.095 42.059 0.118 0.000 1.176 49 L HN 0.566 nan 8.230 nan 0.000 0.435 50 L N 3.149 124.538 121.223 0.276 0.000 3.267 50 L HA 0.436 4.779 4.340 0.005 0.000 0.289 50 L C 0.721 177.689 176.870 0.163 0.000 1.260 50 L CA 0.345 55.316 54.840 0.219 0.000 1.034 50 L CB 0.764 42.891 42.059 0.114 0.000 1.413 50 L HN 0.553 nan 8.230 nan 0.000 0.594 51 G N -0.576 108.357 108.800 0.223 0.000 4.683 51 G HA2 0.350 4.314 3.960 0.005 0.000 0.273 51 G HA3 0.350 4.314 3.960 0.005 0.000 0.273 51 G C -0.016 174.900 174.900 0.026 0.000 1.065 51 G CA 0.494 45.682 45.100 0.147 0.000 0.837 51 G HN 0.305 nan 8.290 nan 0.000 0.526 52 T N -3.106 111.407 114.554 -0.068 0.000 2.942 52 T HA 0.536 4.889 4.350 0.005 0.000 0.289 52 T C -0.118 174.379 174.700 -0.339 0.000 1.044 52 T CA -0.767 61.206 62.100 -0.211 0.000 1.023 52 T CB 1.860 70.681 68.868 -0.078 0.000 1.123 52 T HN -0.007 nan 8.240 nan 0.000 0.512 53 Y N 0.575 120.774 120.300 -0.168 0.000 2.708 53 Y HA 0.408 4.961 4.550 0.006 0.000 0.287 53 Y C 1.177 176.810 175.900 -0.445 0.000 1.145 53 Y CA -1.418 56.394 58.100 -0.480 0.000 1.249 53 Y CB -0.617 37.691 38.460 -0.254 0.000 1.152 53 Y HN 0.599 nan 8.280 nan 0.000 0.532 54 N N 0.211 118.831 118.700 -0.134 0.000 3.243 54 N HA -0.041 4.703 4.740 0.005 0.000 0.310 54 N C 0.662 176.179 175.510 0.012 0.000 1.313 54 N CA 0.173 53.206 53.050 -0.028 0.000 1.204 54 N CB -0.469 38.014 38.487 -0.007 0.000 1.483 54 N HN 0.195 nan 8.380 nan 0.000 0.553 55 Y N 0.026 120.394 120.300 0.112 0.000 2.256 55 Y HA -0.099 4.455 4.550 0.006 0.000 0.288 55 Y C 1.710 177.561 175.900 -0.081 0.000 1.155 55 Y CA 1.112 59.201 58.100 -0.018 0.000 1.203 55 Y CB 0.106 38.553 38.460 -0.021 0.000 0.980 55 Y HN 0.366 nan 8.280 nan 0.000 0.530 56 M N -1.116 118.588 119.600 0.174 0.000 2.405 56 M HA 0.342 4.826 4.480 0.005 0.000 0.292 56 M C 1.203 177.556 176.300 0.088 0.000 1.111 56 M CA 0.508 55.879 55.300 0.119 0.000 0.979 56 M CB -0.428 32.278 32.600 0.176 0.000 1.426 56 M HN 0.324 nan 8.290 nan 0.000 0.509 57 G N 1.730 110.572 108.800 0.070 0.000 2.305 57 G HA2 -0.257 3.707 3.960 0.005 0.000 0.287 57 G HA3 -0.257 3.707 3.960 0.005 0.000 0.287 57 G C 0.713 175.661 174.900 0.081 0.000 1.036 57 G CA 0.264 45.400 45.100 0.060 0.000 0.887 57 G HN 0.348 nan 8.290 nan 0.000 0.505 58 M N 0.387 120.031 119.600 0.073 0.000 2.558 58 M HA 0.012 4.495 4.480 0.005 0.000 0.255 58 M C 2.663 178.975 176.300 0.020 0.000 1.113 58 M CA 1.759 57.091 55.300 0.054 0.000 1.097 58 M CB -1.348 31.279 32.600 0.045 0.000 1.426 58 M HN 0.558 nan 8.290 nan 0.000 0.488 59 T N -2.080 112.480 114.554 0.010 0.000 2.881 59 T HA -0.108 4.245 4.350 0.005 0.000 0.270 59 T C 1.175 175.683 174.700 -0.319 0.000 1.068 59 T CA 1.053 63.074 62.100 -0.132 0.000 1.131 59 T CB -0.458 68.329 68.868 -0.134 0.000 0.871 59 T HN 0.268 nan 8.240 nan 0.000 0.479 60 F N 1.351 121.299 119.950 -0.004 0.000 2.698 60 F HA 0.367 4.894 4.527 0.000 0.000 0.304 60 F C 0.738 176.537 175.800 -0.001 0.000 1.108 60 F CA -1.465 56.532 58.000 -0.004 0.000 1.263 60 F CB 0.314 39.309 39.000 -0.010 0.000 1.013 60 F HN 0.144 nan 8.300 nan 0.000 0.532 61 D N 3.124 123.587 120.400 0.105 0.000 2.450 61 D HA -0.012 4.631 4.640 0.005 0.000 0.247 61 D C -1.565 174.769 176.300 0.057 0.000 1.162 61 D CA -1.143 52.902 54.000 0.075 0.000 0.879 61 D CB 1.666 42.495 40.800 0.047 0.000 1.163 61 D HN 0.043 nan 8.370 nan 0.000 0.472 62 P HA -0.123 nan 4.420 nan 0.000 0.218 62 P C 0.708 178.026 177.300 0.030 0.000 1.149 62 P CA 0.867 63.996 63.100 0.049 0.000 0.817 62 P CB 0.407 32.134 31.700 0.044 0.000 0.785 63 D N -0.398 120.017 120.400 0.026 0.000 2.117 63 D HA -0.077 4.566 4.640 0.005 0.000 0.198 63 D C 2.141 178.445 176.300 0.007 0.000 0.982 63 D CA 0.873 54.884 54.000 0.018 0.000 0.828 63 D CB -0.589 40.223 40.800 0.021 0.000 0.967 63 D HN 0.001 nan 8.370 nan 0.000 0.464 64 V N 1.686 121.600 119.914 0.001 0.000 2.295 64 V HA -0.227 3.897 4.120 0.005 0.000 0.246 64 V C 2.596 178.674 176.094 -0.027 0.000 1.049 64 V CA 1.200 63.487 62.300 -0.021 0.000 1.024 64 V CB -0.364 31.440 31.823 -0.032 0.000 0.648 64 V HN 0.168 nan 8.190 nan 0.000 0.447 65 I N 0.299 120.856 120.570 -0.021 0.000 2.226 65 I HA -0.239 3.934 4.170 0.005 0.000 0.245 65 I C 2.672 178.786 176.117 -0.005 0.000 1.100 65 I CA 1.471 62.757 61.300 -0.024 0.000 1.374 65 I CB -0.596 37.398 38.000 -0.011 0.000 1.057 65 I HN 0.301 nan 8.210 nan 0.000 0.413 66 A N 0.777 123.601 122.820 0.007 0.000 1.908 66 A HA -0.188 4.135 4.320 0.005 0.000 0.218 66 A C 2.539 180.132 177.584 0.014 0.000 1.181 66 A CA 1.905 53.950 52.037 0.013 0.000 0.627 66 A CB -0.793 18.217 19.000 0.017 0.000 0.818 66 A HN 0.445 nan 8.150 nan 0.000 0.445 67 A N -0.506 122.319 122.820 0.007 0.000 1.902 67 A HA 0.127 4.450 4.320 0.005 0.000 0.217 67 A C 2.408 179.998 177.584 0.010 0.000 1.181 67 A CA 1.920 53.962 52.037 0.008 0.000 0.623 67 A CB -1.360 17.636 19.000 -0.008 0.000 0.818 67 A HN 0.719 nan 8.150 nan 0.000 0.443 68 G N -0.274 108.523 108.800 -0.004 0.000 2.421 68 G HA2 -0.230 3.733 3.960 0.005 0.000 0.216 68 G HA3 -0.230 3.733 3.960 0.005 0.000 0.216 68 G C 1.692 176.603 174.900 0.018 0.000 1.171 68 G CA 1.102 46.200 45.100 -0.003 0.000 0.775 68 G HN 0.570 nan 8.290 nan 0.000 0.543 69 K N -0.054 120.357 120.400 0.017 0.000 2.026 69 K HA -0.118 4.205 4.320 0.005 0.000 0.208 69 K C 2.580 179.204 176.600 0.040 0.000 1.048 69 K CA 1.417 57.719 56.287 0.025 0.000 0.929 69 K CB -0.221 32.291 32.500 0.020 0.000 0.713 69 K HN 0.434 nan 8.250 nan 0.000 0.439 70 Q N 0.764 120.591 119.800 0.044 0.000 2.084 70 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 70 Q C 1.980 178.041 176.000 0.101 0.000 0.978 70 Q CA 1.602 57.439 55.803 0.058 0.000 0.844 70 Q CB -0.118 28.653 28.738 0.056 0.000 0.898 70 Q HN 0.324 nan 8.270 nan 0.000 0.426 71 A N 0.645 123.537 122.820 0.120 0.000 1.933 71 A HA -0.146 4.177 4.320 0.005 0.000 0.218 71 A C 2.040 179.746 177.584 0.203 0.000 1.175 71 A CA 1.169 53.330 52.037 0.206 0.000 0.628 71 A CB -0.664 18.407 19.000 0.119 0.000 0.814 71 A HN 0.469 nan 8.150 nan 0.000 0.444 72 L N -0.515 120.778 121.223 0.117 0.000 2.017 72 L HA -0.213 4.130 4.340 0.005 0.000 0.208 72 L C 2.206 179.127 176.870 0.086 0.000 1.073 72 L CA 1.586 56.485 54.840 0.098 0.000 0.745 72 L CB -0.554 41.541 42.059 0.059 0.000 0.894 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 D N -0.197 120.240 120.400 0.062 0.000 2.097 73 D HA -0.181 4.462 4.640 0.005 0.000 0.195 73 D C 2.148 178.445 176.300 -0.006 0.000 0.989 73 D CA 1.317 55.333 54.000 0.026 0.000 0.827 73 D CB -0.009 40.800 40.800 0.015 0.000 0.966 73 D HN 0.407 nan 8.370 nan 0.000 0.456 74 E N -1.185 119.010 120.200 -0.007 0.000 2.112 74 E HA -0.034 4.320 4.350 0.005 0.000 0.190 74 E C 1.183 177.551 176.600 -0.387 0.000 0.979 74 E CA 0.564 56.841 56.400 -0.205 0.000 0.814 74 E CB 0.146 29.716 29.700 -0.217 0.000 0.762 74 E HN 0.268 nan 8.360 nan 0.000 0.460 75 F N -0.748 119.244 119.950 0.071 0.000 2.767 75 F HA 0.306 4.835 4.527 0.004 0.000 0.323 75 F C 0.910 176.810 175.800 0.166 0.000 1.091 75 F CA 0.344 58.425 58.000 0.134 0.000 1.192 75 F CB 1.506 40.643 39.000 0.229 0.000 1.056 75 F HN 0.007 nan 8.300 nan 0.000 0.571 76 G N 0.733 109.674 108.800 0.235 0.000 2.728 76 G HA2 -0.228 3.735 3.960 0.005 0.000 0.294 76 G HA3 -0.228 3.735 3.960 0.005 0.000 0.294 76 G C 0.751 175.740 174.900 0.148 0.000 1.342 76 G CA -0.175 45.024 45.100 0.166 0.000 0.866 76 G HN 0.381 nan 8.290 nan 0.000 0.534 77 S N -0.820 114.940 115.700 0.101 0.000 2.489 77 S HA 0.492 4.966 4.470 0.005 0.000 0.228 77 S C 1.303 175.938 174.600 0.058 0.000 0.995 77 S CA 1.419 59.661 58.200 0.070 0.000 0.934 77 S CB 0.242 63.471 63.200 0.049 0.000 0.771 77 S HN 2.485 nan 8.310 nan 0.000 0.522 78 G N -0.067 108.775 108.800 0.070 0.000 2.523 78 G HA2 0.409 4.372 3.960 0.005 0.000 0.291 78 G HA3 0.409 4.372 3.960 0.005 0.000 0.291 78 G C 0.133 175.038 174.900 0.009 0.000 1.450 78 G CA 0.003 45.116 45.100 0.022 0.000 0.790 78 G HN 0.213 nan 8.290 nan 0.000 0.496 79 T N -3.059 111.432 114.554 -0.106 0.000 3.051 79 T HA 0.156 4.509 4.350 0.005 0.000 0.255 79 T C 1.691 176.376 174.700 -0.026 0.000 1.085 79 T CA 1.869 63.847 62.100 -0.203 0.000 1.109 79 T CB -0.411 68.166 68.868 -0.485 0.000 0.921 79 T HN 2.517 nan 8.240 nan 0.000 0.488 80 T N -1.326 113.214 114.554 -0.023 0.000 3.996 80 T HA 0.056 4.409 4.350 0.005 0.000 0.348 80 T C 0.490 175.181 174.700 -0.014 0.000 0.757 80 T CA 0.635 62.735 62.100 -0.001 0.000 1.898 80 T CB -2.422 66.466 68.868 0.033 0.000 1.861 80 T HN 1.743 nan 8.240 nan 0.000 0.821 81 G N -0.868 107.896 108.800 -0.060 0.000 2.547 81 G HA2 0.541 4.505 3.960 0.005 0.000 0.291 81 G HA3 0.541 4.505 3.960 0.005 0.000 0.291 81 G C -0.661 174.153 174.900 -0.144 0.000 1.471 81 G CA -0.040 45.015 45.100 -0.075 0.000 0.798 81 G HN 1.053 nan 8.290 nan 0.000 0.504 82 S N -0.611 114.997 115.700 -0.153 0.000 2.579 82 S HA 0.226 4.699 4.470 0.005 0.000 0.275 82 S C 1.788 176.215 174.600 -0.287 0.000 1.345 82 S CA -0.290 57.766 58.200 -0.239 0.000 1.031 82 S CB 0.753 63.809 63.200 -0.240 0.000 0.892 82 S HN 0.534 nan 8.310 nan 0.000 0.529 83 R N 1.716 121.963 120.500 -0.421 0.000 2.139 83 R HA -0.098 4.245 4.340 0.005 0.000 0.243 83 R C 1.998 178.164 176.300 -0.222 0.000 1.145 83 R CA 1.669 57.535 56.100 -0.391 0.000 0.976 83 R CB -1.526 28.421 30.300 -0.588 0.000 0.866 83 R HN 0.740 nan 8.270 nan 0.000 0.449 84 V N -2.524 117.257 119.914 -0.221 0.000 3.541 84 V HA 0.084 4.207 4.120 0.005 0.000 0.267 84 V C 1.621 177.657 176.094 -0.097 0.000 1.213 84 V CA 0.709 62.936 62.300 -0.122 0.000 1.149 84 V CB -0.268 31.474 31.823 -0.134 0.000 0.822 84 V HN 0.016 nan 8.190 nan 0.000 0.462 85 L N 0.983 122.142 121.223 -0.106 0.000 2.838 85 L HA 0.347 4.690 4.340 0.005 0.000 0.184 85 L C 2.026 178.873 176.870 -0.037 0.000 1.336 85 L CA 0.648 55.450 54.840 -0.063 0.000 2.330 85 L CB -0.408 41.615 42.059 -0.060 0.000 2.220 85 L HN 0.333 nan 8.230 nan 0.000 1.026 86 N N -0.081 118.605 118.700 -0.023 0.000 2.236 86 N HA 0.011 4.754 4.740 0.005 0.000 0.196 86 N C 1.028 176.581 175.510 0.071 0.000 1.114 86 N CA 0.697 53.767 53.050 0.033 0.000 0.859 86 N CB 0.615 39.132 38.487 0.050 0.000 0.982 86 N HN 0.432 nan 8.380 nan 0.000 0.493 87 G N -0.072 108.694 108.800 -0.057 0.000 3.189 87 G HA2 0.043 4.006 3.960 0.005 0.000 0.225 87 G HA3 0.043 4.006 3.960 0.005 0.000 0.225 87 G C -0.130 174.541 174.900 -0.381 0.000 1.159 87 G CA -0.025 44.951 45.100 -0.206 0.000 0.763 87 G HN 0.179 nan 8.290 nan 0.000 0.549 88 T N 1.738 116.207 114.554 -0.141 0.000 2.762 88 T HA 0.444 4.797 4.350 0.005 0.000 0.303 88 T C -0.988 173.860 174.700 0.247 0.000 0.977 88 T CA -0.229 61.801 62.100 -0.117 0.000 0.961 88 T CB 0.594 69.441 68.868 -0.035 0.000 0.944 88 T HN 0.081 nan 8.240 nan 0.000 0.481 89 Y N 1.993 122.362 120.300 0.115 0.000 2.519 89 Y HA 0.267 4.820 4.550 0.005 0.000 0.324 89 Y C 1.723 177.669 175.900 0.077 0.000 1.214 89 Y CA -2.108 56.070 58.100 0.130 0.000 1.260 89 Y CB 0.926 39.424 38.460 0.063 0.000 1.311 89 Y HN 0.546 nan 8.280 nan 0.000 0.505 90 Q N -0.022 119.844 119.800 0.110 0.000 2.152 90 Q HA -0.092 4.251 4.340 0.005 0.000 0.206 90 Q C 1.854 177.839 176.000 -0.026 0.000 0.985 90 Q CA 2.187 58.015 55.803 0.042 0.000 0.863 90 Q CB -1.085 27.686 28.738 0.055 0.000 0.904 90 Q HN 0.875 nan 8.270 nan 0.000 0.422 91 G N -0.319 108.371 108.800 -0.184 0.000 2.422 91 G HA2 -0.280 3.683 3.960 0.005 0.000 0.218 91 G HA3 -0.280 3.683 3.960 0.005 0.000 0.218 91 G C 0.746 175.516 174.900 -0.216 0.000 1.146 91 G CA 1.028 45.971 45.100 -0.263 0.000 0.769 91 G HN 0.602 nan 8.290 nan 0.000 0.547 92 H N 0.409 119.459 119.070 -0.035 0.000 2.357 92 H HA 0.079 4.638 4.556 0.005 0.000 0.301 92 H C 2.534 177.887 175.328 0.042 0.000 1.082 92 H CA 1.319 57.373 56.048 0.010 0.000 1.342 92 H CB 0.190 29.951 29.762 -0.003 0.000 1.389 92 H HN 0.113 nan 8.280 nan 0.000 0.511 93 K N 0.677 121.170 120.400 0.155 0.000 2.057 93 K HA 0.040 4.364 4.320 0.005 0.000 0.206 93 K C 2.360 179.005 176.600 0.074 0.000 1.050 93 K CA 1.025 57.378 56.287 0.110 0.000 0.935 93 K CB -0.530 32.027 32.500 0.095 0.000 0.715 93 K HN 0.315 nan 8.250 nan 0.000 0.439 94 A N 0.858 123.702 122.820 0.040 0.000 1.933 94 A HA -0.194 4.130 4.320 0.005 0.000 0.218 94 A C 2.625 180.217 177.584 0.015 0.000 1.175 94 A CA 1.694 53.743 52.037 0.019 0.000 0.628 94 A CB -1.084 17.911 19.000 -0.007 0.000 0.814 94 A HN 0.436 nan 8.150 nan 0.000 0.444 95 C N -0.227 119.079 119.300 0.010 0.000 2.446 95 C HA -0.076 4.387 4.460 0.005 0.000 0.277 95 C C 2.584 177.620 174.990 0.077 0.000 1.275 95 C CA 1.414 60.442 59.018 0.017 0.000 1.727 95 C CB -1.281 26.480 27.740 0.036 0.000 2.010 95 C HN 0.702 nan 8.230 nan 0.000 0.486 96 E N 0.265 120.532 120.200 0.112 0.000 2.110 96 E HA -0.189 4.164 4.350 0.005 0.000 0.193 96 E C 1.635 178.290 176.600 0.091 0.000 0.988 96 E CA 1.442 57.916 56.400 0.124 0.000 0.804 96 E CB -0.186 29.599 29.700 0.141 0.000 0.745 96 E HN 0.648 nan 8.360 nan 0.000 0.458 97 D N 0.552 120.995 120.400 0.071 0.000 2.144 97 D HA -0.123 4.520 4.640 0.005 0.000 0.199 97 D C 1.892 178.224 176.300 0.052 0.000 0.984 97 D CA 1.184 55.218 54.000 0.056 0.000 0.834 97 D CB -0.228 40.599 40.800 0.045 0.000 0.955 97 D HN 0.155 nan 8.370 nan 0.000 0.465 98 A N 0.679 123.523 122.820 0.039 0.000 1.902 98 A HA -0.132 4.192 4.320 0.005 0.000 0.217 98 A C 2.388 180.010 177.584 0.063 0.000 1.181 98 A CA 0.921 52.978 52.037 0.034 0.000 0.623 98 A CB -0.761 18.230 19.000 -0.016 0.000 0.818 98 A HN 0.205 nan 8.150 nan 0.000 0.443 99 L N -0.888 120.364 121.223 0.050 0.000 2.056 99 L HA -0.200 4.143 4.340 0.005 0.000 0.207 99 L C 2.588 179.586 176.870 0.212 0.000 1.078 99 L CA 1.722 56.617 54.840 0.092 0.000 0.749 99 L CB -0.397 41.642 42.059 -0.033 0.000 0.901 99 L HN 0.344 nan 8.230 nan 0.000 0.433 100 K N -0.152 120.329 120.400 0.135 0.000 2.063 100 K HA -0.252 4.071 4.320 0.005 0.000 0.208 100 K C 2.057 178.714 176.600 0.095 0.000 1.048 100 K CA 1.675 58.029 56.287 0.113 0.000 0.928 100 K CB -0.102 32.432 32.500 0.057 0.000 0.713 100 K HN 0.271 nan 8.250 nan 0.000 0.442 101 E N 0.156 120.401 120.200 0.075 0.000 2.072 101 E HA -0.174 4.179 4.350 0.005 0.000 0.191 101 E C 1.787 178.388 176.600 0.000 0.000 0.985 101 E CA 0.823 57.239 56.400 0.026 0.000 0.801 101 E CB -0.077 29.639 29.700 0.026 0.000 0.750 101 E HN 0.244 nan 8.360 nan 0.000 0.452 102 F N -0.390 119.498 119.950 -0.104 0.000 2.134 102 F HA -0.210 4.321 4.527 0.006 0.000 0.299 102 F C 1.370 176.969 175.800 -0.335 0.000 1.097 102 F CA 1.498 59.352 58.000 -0.242 0.000 1.264 102 F CB 0.003 38.818 39.000 -0.308 0.000 1.001 102 F HN 0.096 nan 8.300 nan 0.000 0.479 103 Y N -0.131 120.290 120.300 0.202 0.000 2.478 103 Y HA 0.285 4.838 4.550 0.005 0.000 0.261 103 Y C 1.699 177.612 175.900 0.021 0.000 1.127 103 Y CA 0.331 58.530 58.100 0.164 0.000 1.288 103 Y CB -0.086 38.527 38.460 0.254 0.000 1.084 103 Y HN 0.112 nan 8.280 nan 0.000 0.530 104 G N 1.690 110.526 108.800 0.059 0.000 2.246 104 G HA2 -0.275 3.688 3.960 0.005 0.000 0.273 104 G HA3 -0.275 3.688 3.960 0.005 0.000 0.273 104 G C 0.129 175.044 174.900 0.025 0.000 1.055 104 G CA 0.522 45.608 45.100 -0.022 0.000 0.851 104 G HN 0.431 nan 8.290 nan 0.000 0.500 105 T N -3.499 111.092 114.554 0.061 0.000 2.950 105 T HA 0.709 5.062 4.350 0.005 0.000 0.288 105 T C 0.945 175.611 174.700 -0.057 0.000 1.035 105 T CA -0.245 61.865 62.100 0.016 0.000 1.028 105 T CB 2.024 70.915 68.868 0.039 0.000 1.109 105 T HN 0.005 nan 8.240 nan 0.000 0.514 106 E N 0.299 120.407 120.200 -0.152 0.000 2.285 106 E HA 0.002 4.356 4.350 0.005 0.000 0.194 106 E C 0.203 176.458 176.600 -0.576 0.000 0.997 106 E CA 0.840 57.016 56.400 -0.373 0.000 0.845 106 E CB 0.042 29.441 29.700 -0.502 0.000 0.782 106 E HN 0.640 nan 8.360 nan 0.000 0.491 107 H N -0.897 118.188 119.070 0.026 0.000 2.895 107 H HA 0.652 5.211 4.556 0.005 0.000 0.373 107 H C -0.875 174.511 175.328 0.098 0.000 1.174 107 H CA -0.794 55.312 56.048 0.095 0.000 1.144 107 H CB 2.188 32.071 29.762 0.202 0.000 1.793 107 H HN -0.042 nan 8.280 nan 0.000 0.551 108 A N 2.818 125.827 122.820 0.316 0.000 2.456 108 A HA 0.528 4.851 4.320 0.005 0.000 0.288 108 A C -1.030 176.728 177.584 0.290 0.000 1.042 108 A CA -0.555 51.653 52.037 0.285 0.000 0.738 108 A CB 0.868 19.974 19.000 0.176 0.000 1.266 108 A HN 0.555 nan 8.150 nan 0.000 0.407 109 I N 2.924 123.691 120.570 0.328 0.000 2.355 109 I HA 0.343 4.517 4.170 0.005 0.000 0.288 109 I C -0.471 175.730 176.117 0.140 0.000 0.999 109 I CA -0.938 60.409 61.300 0.079 0.000 1.163 109 I CB 1.861 39.729 38.000 -0.219 0.000 1.316 109 I HN 0.341 nan 8.210 nan 0.000 0.454 110 V N 7.126 127.113 119.914 0.121 0.000 2.465 110 V HA 0.344 4.468 4.120 0.005 0.000 0.279 110 V C -0.118 176.010 176.094 0.056 0.000 1.045 110 V CA -0.101 62.296 62.300 0.162 0.000 0.938 110 V CB 1.091 33.038 31.823 0.206 0.000 0.986 110 V HN 0.386 nan 8.190 nan 0.000 0.467 111 F N 1.688 121.676 119.950 0.062 0.000 2.509 111 F HA 0.332 4.862 4.527 0.005 0.000 0.334 111 F C 1.613 177.398 175.800 -0.025 0.000 1.060 111 F CA -0.340 57.695 58.000 0.059 0.000 0.997 111 F CB 1.742 40.752 39.000 0.016 0.000 1.271 111 F HN 0.400 nan 8.300 nan 0.000 0.488 112 S N -0.792 115.020 115.700 0.186 0.000 2.481 112 S HA -0.005 4.469 4.470 0.005 0.000 0.231 112 S C 0.336 174.990 174.600 0.090 0.000 0.996 112 S CA 1.042 59.302 58.200 0.100 0.000 0.942 112 S CB -0.374 62.864 63.200 0.064 0.000 0.768 112 S HN 0.760 nan 8.310 nan 0.000 0.520 113 T N -3.465 111.151 114.554 0.103 0.000 2.868 113 T HA 0.585 4.938 4.350 0.005 0.000 0.306 113 T C 1.052 175.744 174.700 -0.014 0.000 1.224 113 T CA -0.276 61.859 62.100 0.059 0.000 1.012 113 T CB 1.324 70.254 68.868 0.103 0.000 1.221 113 T HN -0.065 nan 8.240 nan 0.000 0.499 114 G N -0.125 108.636 108.800 -0.065 0.000 2.442 114 G HA2 -0.194 3.769 3.960 0.005 0.000 0.219 114 G HA3 -0.194 3.769 3.960 0.005 0.000 0.219 114 G C 1.044 175.847 174.900 -0.162 0.000 1.141 114 G CA 1.057 46.049 45.100 -0.180 0.000 0.763 114 G HN 0.824 nan 8.290 nan 0.000 0.554 115 Y N 1.124 121.347 120.300 -0.127 0.000 2.081 115 Y HA -0.244 4.309 4.550 0.006 0.000 0.280 115 Y C 3.059 178.877 175.900 -0.137 0.000 1.163 115 Y CA 2.511 60.562 58.100 -0.082 0.000 1.135 115 Y CB -0.178 38.281 38.460 -0.002 0.000 0.970 115 Y HN 0.289 nan 8.280 nan 0.000 0.498 116 Q N -0.412 119.408 119.800 0.034 0.000 2.167 116 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 116 Q C 2.488 178.192 176.000 -0.494 0.000 0.970 116 Q CA 1.139 56.901 55.803 -0.068 0.000 0.855 116 Q CB -0.308 28.518 28.738 0.146 0.000 0.911 116 Q HN 0.634 nan 8.270 nan 0.000 0.438 117 A N 1.414 123.767 122.820 -0.779 0.000 1.877 117 A HA -0.228 4.095 4.320 0.005 0.000 0.216 117 A C 1.821 178.862 177.584 -0.905 0.000 1.186 117 A CA 1.614 52.756 52.037 -1.491 0.000 0.620 117 A CB -0.504 17.925 19.000 -0.952 0.000 0.822 117 A HN 0.284 nan 8.150 nan 0.000 0.443 118 N N -0.305 118.038 118.700 -0.596 0.000 2.106 118 N HA -0.126 4.617 4.740 0.005 0.000 0.188 118 N C 1.694 176.948 175.510 -0.428 0.000 1.029 118 N CA 1.517 54.291 53.050 -0.461 0.000 0.848 118 N CB -0.602 37.650 38.487 -0.392 0.000 1.007 118 N HN 0.401 nan 8.380 nan 0.000 0.423 119 L N 0.969 121.910 121.223 -0.470 0.000 2.013 119 L HA -0.084 4.259 4.340 0.005 0.000 0.212 119 L C 2.090 178.816 176.870 -0.239 0.000 1.073 119 L CA 2.097 56.719 54.840 -0.362 0.000 0.753 119 L CB -1.050 40.787 42.059 -0.370 0.000 0.890 119 L HN 0.174 nan 8.230 nan 0.000 0.432 120 G N -1.245 107.405 108.800 -0.250 0.000 2.414 120 G HA2 -0.222 3.741 3.960 0.005 0.000 0.215 120 G HA3 -0.222 3.741 3.960 0.005 0.000 0.215 120 G C 1.476 176.282 174.900 -0.158 0.000 1.188 120 G CA 0.887 45.917 45.100 -0.117 0.000 0.783 120 G HN 0.265 nan 8.290 nan 0.000 0.537 121 M N 0.437 119.868 119.600 -0.281 0.000 2.080 121 M HA 0.057 4.540 4.480 0.005 0.000 0.260 121 M C 2.645 178.791 176.300 -0.256 0.000 1.068 121 M CA 1.091 56.229 55.300 -0.271 0.000 1.109 121 M CB -1.023 31.385 32.600 -0.319 0.000 1.342 121 M HN 0.228 nan 8.290 nan 0.000 0.405 122 I N -0.146 120.278 120.570 -0.243 0.000 2.286 122 I HA -0.231 3.942 4.170 0.005 0.000 0.245 122 I C 2.397 178.421 176.117 -0.155 0.000 1.104 122 I CA 1.383 62.561 61.300 -0.203 0.000 1.397 122 I CB -0.404 37.466 38.000 -0.218 0.000 1.072 122 I HN 0.323 nan 8.210 nan 0.000 0.417 123 S N -0.857 114.761 115.700 -0.137 0.000 2.489 123 S HA -0.053 4.420 4.470 0.005 0.000 0.228 123 S C 1.719 176.274 174.600 -0.074 0.000 0.995 123 S CA 1.151 59.299 58.200 -0.087 0.000 0.934 123 S CB -0.400 62.765 63.200 -0.058 0.000 0.771 123 S HN 0.341 nan 8.310 nan 0.000 0.522 124 T N 1.989 116.484 114.554 -0.099 0.000 3.033 124 T HA 0.351 4.704 4.350 0.005 0.000 0.248 124 T C 1.625 176.254 174.700 -0.118 0.000 1.040 124 T CA 0.309 62.352 62.100 -0.094 0.000 1.133 124 T CB -0.230 68.578 68.868 -0.100 0.000 0.895 124 T HN 0.232 nan 8.240 nan 0.000 0.465 125 L N 0.802 121.928 121.223 -0.160 0.000 2.072 125 L HA 0.182 4.525 4.340 0.005 0.000 0.205 125 L C 1.287 178.104 176.870 -0.089 0.000 1.079 125 L CA 0.439 55.181 54.840 -0.163 0.000 0.752 125 L CB -0.282 41.630 42.059 -0.245 0.000 0.906 125 L HN 0.159 nan 8.230 nan 0.000 0.436 126 A N -0.334 122.438 122.820 -0.079 0.000 2.271 126 A HA 0.613 4.936 4.320 0.005 0.000 0.317 126 A C 0.105 177.660 177.584 -0.048 0.000 1.245 126 A CA -0.057 51.952 52.037 -0.047 0.000 0.857 126 A CB 0.721 19.695 19.000 -0.042 0.000 1.175 126 A HN 0.220 nan 8.150 nan 0.000 0.512 127 G N 1.088 109.865 108.800 -0.038 0.000 3.119 127 G HA2 0.488 4.451 3.960 0.005 0.000 0.206 127 G HA3 0.488 4.451 3.960 0.005 0.000 0.206 127 G C -0.575 174.297 174.900 -0.047 0.000 1.313 127 G CA -0.824 44.254 45.100 -0.037 0.000 1.010 127 G HN 0.575 nan 8.290 nan 0.000 0.578 128 K N 0.403 120.779 120.400 -0.040 0.000 2.472 128 K HA 0.276 4.599 4.320 0.005 0.000 0.280 128 K C 1.114 177.683 176.600 -0.052 0.000 1.028 128 K CA 1.150 57.408 56.287 -0.049 0.000 1.045 128 K CB 0.635 33.116 32.500 -0.031 0.000 0.902 128 K HN 1.252 nan 8.250 nan 0.000 0.478 129 G N 2.969 111.714 108.800 -0.091 0.000 2.199 129 G HA2 -0.209 3.754 3.960 0.005 0.000 0.254 129 G HA3 -0.209 3.754 3.960 0.005 0.000 0.254 129 G C -0.014 174.848 174.900 -0.064 0.000 0.982 129 G CA 0.100 45.156 45.100 -0.073 0.000 0.632 129 G HN 0.609 nan 8.290 nan 0.000 0.529 130 D N -0.599 119.750 120.400 -0.086 0.000 2.388 130 D HA 0.642 5.285 4.640 0.005 0.000 0.254 130 D C -0.217 175.989 176.300 -0.155 0.000 1.111 130 D CA 0.049 54.047 54.000 -0.004 0.000 0.993 130 D CB 0.714 41.522 40.800 0.013 0.000 1.118 130 D HN 0.227 nan 8.370 nan 0.000 0.502 131 Y N -0.353 119.951 120.300 0.006 0.000 2.409 131 Y HA 0.464 5.017 4.550 0.005 0.000 0.343 131 Y C 0.000 175.899 175.900 -0.003 0.000 0.973 131 Y CA -0.831 57.272 58.100 0.005 0.000 1.064 131 Y CB 1.642 40.105 38.460 0.007 0.000 1.207 131 Y HN 0.024 nan 8.280 nan 0.000 0.452 132 I N 4.929 125.565 120.570 0.111 0.000 2.362 132 I HA 0.365 4.538 4.170 0.005 0.000 0.289 132 I C -1.088 175.073 176.117 0.073 0.000 0.994 132 I CA -0.599 60.730 61.300 0.049 0.000 1.158 132 I CB 1.098 39.076 38.000 -0.038 0.000 1.315 132 I HN 0.382 nan 8.210 nan 0.000 0.451 133 I N 7.858 128.478 120.570 0.084 0.000 2.355 133 I HA 0.475 4.648 4.170 0.005 0.000 0.288 133 I C -0.325 175.893 176.117 0.168 0.000 0.999 133 I CA -0.300 61.082 61.300 0.137 0.000 1.163 133 I CB 1.308 39.382 38.000 0.124 0.000 1.316 133 I HN 0.405 nan 8.210 nan 0.000 0.454 134 L N 2.204 123.496 121.223 0.114 0.000 2.415 134 L HA 0.718 5.061 4.340 0.005 0.000 0.256 134 L C -0.745 175.806 176.870 -0.532 0.000 1.010 134 L CA -0.922 53.875 54.840 -0.072 0.000 0.826 134 L CB 2.050 43.940 42.059 -0.282 0.000 1.405 134 L HN 0.359 nan 8.230 nan 0.000 0.410 135 D N 1.216 121.154 120.400 -0.770 0.000 2.455 135 D HA 0.119 4.762 4.640 0.005 0.000 0.241 135 D C 1.133 177.129 176.300 -0.507 0.000 1.138 135 D CA 0.860 54.216 54.000 -1.073 0.000 0.877 135 D CB 2.160 42.682 40.800 -0.463 0.000 1.187 135 D HN 0.812 nan 8.370 nan 0.000 0.451 136 A N 4.243 126.829 122.820 -0.390 0.000 1.986 136 A HA -0.203 4.120 4.320 0.005 0.000 0.220 136 A C 1.279 178.876 177.584 0.021 0.000 1.171 136 A CA 1.413 53.397 52.037 -0.088 0.000 0.640 136 A CB 0.021 18.981 19.000 -0.066 0.000 0.811 136 A HN 0.611 nan 8.150 nan 0.000 0.451 137 D N 0.098 120.447 120.400 -0.086 0.000 2.427 137 D HA 0.196 4.839 4.640 0.005 0.000 0.224 137 D C -0.103 176.193 176.300 -0.007 0.000 1.157 137 D CA 0.029 53.972 54.000 -0.095 0.000 0.828 137 D CB 0.145 40.721 40.800 -0.373 0.000 0.974 137 D HN 0.215 nan 8.370 nan 0.000 0.498 138 S N 0.475 116.187 115.700 0.020 0.000 2.566 138 S HA -0.078 4.395 4.470 0.005 0.000 0.280 138 S C 0.508 175.178 174.600 0.117 0.000 1.343 138 S CA -0.179 58.016 58.200 -0.009 0.000 1.036 138 S CB 0.816 63.842 63.200 -0.290 0.000 0.866 138 S HN 0.373 nan 8.310 nan 0.000 0.526 139 H N 1.281 120.361 119.070 0.017 0.000 3.016 139 H HA 0.002 4.561 4.556 0.005 0.000 0.345 139 H C 1.390 176.756 175.328 0.063 0.000 1.066 139 H CA 0.528 56.604 56.048 0.047 0.000 1.390 139 H CB 0.474 30.249 29.762 0.023 0.000 1.344 139 H HN 0.739 nan 8.280 nan 0.000 0.605 140 A N 3.510 126.155 122.820 -0.292 0.000 1.978 140 A HA -0.231 4.092 4.320 0.005 0.000 0.220 140 A C 2.535 180.137 177.584 0.031 0.000 1.170 140 A CA 2.039 54.031 52.037 -0.075 0.000 0.636 140 A CB -0.801 18.137 19.000 -0.104 0.000 0.810 140 A HN 0.815 nan 8.150 nan 0.000 0.448 141 S N -0.179 115.621 115.700 0.167 0.000 2.402 141 S HA -0.083 4.391 4.470 0.005 0.000 0.229 141 S C 1.830 176.293 174.600 -0.228 0.000 1.021 141 S CA 1.307 59.455 58.200 -0.088 0.000 0.974 141 S CB -0.672 62.493 63.200 -0.057 0.000 0.800 141 S HN 0.492 nan 8.310 nan 0.000 0.484 142 I N -0.023 120.464 120.570 -0.138 0.000 2.202 142 I HA -0.109 4.064 4.170 0.005 0.000 0.242 142 I C 2.394 178.269 176.117 -0.404 0.000 1.091 142 I CA 1.406 62.542 61.300 -0.273 0.000 1.368 142 I CB -0.447 37.398 38.000 -0.259 0.000 1.058 142 I HN 0.215 nan 8.210 nan 0.000 0.410 143 Y N 1.160 121.195 120.300 -0.443 0.000 2.165 143 Y HA -0.314 4.239 4.550 0.005 0.000 0.286 143 Y C 2.367 177.705 175.900 -0.936 0.000 1.155 143 Y CA 1.516 59.096 58.100 -0.866 0.000 1.164 143 Y CB -0.244 37.564 38.460 -1.087 0.000 0.978 143 Y HN 0.206 nan 8.280 nan 0.000 0.513 144 D N -0.927 119.286 120.400 -0.312 0.000 2.144 144 D HA -0.129 4.514 4.640 0.005 0.000 0.200 144 D C 2.342 178.580 176.300 -0.103 0.000 0.978 144 D CA 1.298 55.265 54.000 -0.055 0.000 0.833 144 D CB -0.805 40.033 40.800 0.063 0.000 0.961 144 D HN 0.423 nan 8.370 nan 0.000 0.470 145 G N 0.353 109.015 108.800 -0.231 0.000 2.446 145 G HA2 -0.299 3.664 3.960 0.005 0.000 0.217 145 G HA3 -0.299 3.664 3.960 0.005 0.000 0.217 145 G C 1.933 176.740 174.900 -0.156 0.000 1.168 145 G CA 1.129 46.107 45.100 -0.204 0.000 0.771 145 G HN 0.330 nan 8.290 nan 0.000 0.551 146 C N -0.596 118.559 119.300 -0.242 0.000 2.432 146 C HA -0.026 4.437 4.460 0.005 0.000 0.277 146 C C 2.543 177.541 174.990 0.013 0.000 1.249 146 C CA 0.331 59.237 59.018 -0.186 0.000 1.725 146 C CB -1.132 26.406 27.740 -0.336 0.000 2.028 146 C HN 0.660 nan 8.230 nan 0.000 0.477 147 W N 0.368 121.684 121.300 0.025 0.000 2.436 147 W HA 0.060 4.723 4.660 0.005 0.000 0.284 147 W C 2.253 178.775 176.519 0.006 0.000 1.225 147 W CA 0.357 57.718 57.345 0.026 0.000 1.271 147 W CB -1.444 28.044 29.460 0.048 0.000 1.114 147 W HN 0.266 nan 8.180 nan 0.000 0.559 148 L N 0.543 121.881 121.223 0.192 0.000 2.072 148 L HA 0.199 4.542 4.340 0.005 0.000 0.205 148 L C 1.557 178.464 176.870 0.061 0.000 1.079 148 L CA 1.748 56.651 54.840 0.105 0.000 0.752 148 L CB -1.276 40.819 42.059 0.061 0.000 0.906 148 L HN -0.178 nan 8.230 nan 0.000 0.436 149 G N -1.322 107.499 108.800 0.036 0.000 2.588 149 G HA2 0.155 4.118 3.960 0.005 0.000 0.278 149 G HA3 0.155 4.118 3.960 0.005 0.000 0.278 149 G C -0.315 174.597 174.900 0.019 0.000 1.307 149 G CA 0.007 45.111 45.100 0.007 0.000 1.016 149 G HN 0.300 nan 8.290 nan 0.000 0.503 150 D N -0.256 120.140 120.400 -0.007 0.000 2.538 150 D HA 0.353 4.996 4.640 0.005 0.000 0.231 150 D C 1.020 177.293 176.300 -0.045 0.000 1.229 150 D CA -0.081 53.911 54.000 -0.014 0.000 0.828 150 D CB 0.831 41.620 40.800 -0.018 0.000 1.035 150 D HN 0.455 nan 8.370 nan 0.000 0.495 151 A N 0.558 123.345 122.820 -0.055 0.000 2.272 151 A HA 0.294 4.617 4.320 0.005 0.000 0.275 151 A C 0.633 178.134 177.584 -0.138 0.000 1.096 151 A CA -0.356 51.614 52.037 -0.111 0.000 0.822 151 A CB 1.039 19.986 19.000 -0.089 0.000 1.088 151 A HN -0.105 nan 8.150 nan 0.000 0.495 152 E N 0.544 120.565 120.200 -0.298 0.000 2.338 152 E HA 0.261 4.614 4.350 0.005 0.000 0.272 152 E C -0.638 175.912 176.600 -0.083 0.000 1.029 152 E CA -0.130 56.100 56.400 -0.283 0.000 0.872 152 E CB 0.868 30.131 29.700 -0.727 0.000 1.015 152 E HN 0.342 nan 8.360 nan 0.000 0.417 153 I N 2.683 123.273 120.570 0.033 0.000 2.359 153 I HA 0.230 4.403 4.170 0.005 0.000 0.294 153 I C 0.048 176.245 176.117 0.133 0.000 0.987 153 I CA -0.959 60.391 61.300 0.084 0.000 1.225 153 I CB 1.259 39.328 38.000 0.115 0.000 1.366 153 I HN 0.094 nan 8.210 nan 0.000 0.466 154 V N 7.061 127.057 119.914 0.135 0.000 2.380 154 V HA 0.415 4.539 4.120 0.005 0.000 0.286 154 V C 0.219 176.387 176.094 0.124 0.000 1.015 154 V CA -0.828 61.560 62.300 0.146 0.000 0.834 154 V CB 1.345 33.267 31.823 0.164 0.000 1.009 154 V HN 0.617 nan 8.190 nan 0.000 0.428 155 R N 4.360 124.924 120.500 0.106 0.000 2.265 155 R HA 0.579 4.922 4.340 0.005 0.000 0.314 155 R C -0.547 175.815 176.300 0.102 0.000 1.053 155 R CA -0.251 55.879 56.100 0.050 0.000 0.931 155 R CB 1.068 31.407 30.300 0.066 0.000 1.024 155 R HN 0.706 nan 8.270 nan 0.000 0.457 156 F N -0.378 119.586 119.950 0.023 0.000 2.470 156 F HA 0.527 5.057 4.527 0.005 0.000 0.329 156 F C 0.381 176.196 175.800 0.026 0.000 1.072 156 F CA -1.586 56.423 58.000 0.015 0.000 0.989 156 F CB 0.759 39.757 39.000 -0.003 0.000 1.193 156 F HN 0.243 nan 8.300 nan 0.000 0.481 157 R N 1.440 122.059 120.500 0.199 0.000 2.640 157 R HA -0.024 4.319 4.340 0.005 0.000 0.270 157 R C -0.351 175.998 176.300 0.082 0.000 1.024 157 R CA -0.177 55.983 56.100 0.101 0.000 1.085 157 R CB -0.038 30.327 30.300 0.108 0.000 0.963 157 R HN 0.905 nan 8.270 nan 0.000 0.426 158 H N 4.103 123.115 119.070 -0.097 0.000 3.157 158 H HA -0.116 4.444 4.556 0.005 0.000 0.299 158 H C 0.307 175.596 175.328 -0.065 0.000 0.961 158 H CA 1.523 57.460 56.048 -0.184 0.000 1.428 158 H CB 0.174 29.801 29.762 -0.225 0.000 1.459 158 H HN 0.755 nan 8.280 nan 0.000 0.566 159 N N 2.048 120.448 118.700 -0.500 0.000 2.782 159 N HA -0.240 4.503 4.740 0.005 0.000 0.251 159 N C -1.096 174.417 175.510 0.005 0.000 1.101 159 N CA 1.148 54.022 53.050 -0.293 0.000 0.764 159 N CB -1.260 36.864 38.487 -0.606 0.000 1.122 159 N HN 0.494 nan 8.380 nan 0.000 0.561 160 S N -0.495 115.289 115.700 0.140 0.000 2.474 160 S HA 0.466 4.940 4.470 0.005 0.000 0.320 160 S C 1.398 176.022 174.600 0.039 0.000 1.067 160 S CA -0.362 57.897 58.200 0.098 0.000 1.127 160 S CB 0.816 64.083 63.200 0.113 0.000 0.971 160 S HN 0.124 nan 8.310 nan 0.000 0.472 161 V N 5.257 125.165 119.914 -0.009 0.000 2.332 161 V HA -0.141 3.983 4.120 0.005 0.000 0.248 161 V C 2.218 178.263 176.094 -0.082 0.000 1.055 161 V CA 2.089 64.344 62.300 -0.074 0.000 1.038 161 V CB -0.698 31.104 31.823 -0.035 0.000 0.651 161 V HN 0.725 nan 8.190 nan 0.000 0.450 162 E N 0.062 120.243 120.200 -0.032 0.000 2.051 162 E HA -0.233 4.121 4.350 0.005 0.000 0.192 162 E C 1.942 178.526 176.600 -0.027 0.000 0.991 162 E CA 1.642 58.030 56.400 -0.020 0.000 0.799 162 E CB -0.379 29.321 29.700 0.001 0.000 0.748 162 E HN 0.692 nan 8.360 nan 0.000 0.449 163 D N -0.599 119.797 120.400 -0.008 0.000 2.149 163 D HA -0.112 4.532 4.640 0.005 0.000 0.201 163 D C 1.779 178.044 176.300 -0.057 0.000 0.972 163 D CA 0.405 54.415 54.000 0.017 0.000 0.835 163 D CB -0.009 40.856 40.800 0.108 0.000 0.966 163 D HN 0.092 nan 8.370 nan 0.000 0.476 164 L N 0.709 121.786 121.223 -0.243 0.000 1.990 164 L HA -0.174 4.169 4.340 0.005 0.000 0.213 164 L C 1.788 178.482 176.870 -0.294 0.000 1.072 164 L CA 2.067 56.592 54.840 -0.524 0.000 0.755 164 L CB -0.976 40.522 42.059 -0.934 0.000 0.889 164 L HN 0.020 nan 8.230 nan 0.000 0.432 165 D N -0.433 119.857 120.400 -0.184 0.000 2.104 165 D HA -0.260 4.384 4.640 0.005 0.000 0.194 165 D C 2.243 178.487 176.300 -0.094 0.000 0.994 165 D CA 1.591 55.548 54.000 -0.072 0.000 0.830 165 D CB -0.054 40.753 40.800 0.011 0.000 0.959 165 D HN 0.405 nan 8.370 nan 0.000 0.452 166 K N -0.133 120.227 120.400 -0.067 0.000 2.032 166 K HA -0.134 4.189 4.320 0.005 0.000 0.209 166 K C 2.338 178.884 176.600 -0.089 0.000 1.048 166 K CA 1.073 57.330 56.287 -0.050 0.000 0.927 166 K CB 0.122 32.611 32.500 -0.020 0.000 0.712 166 K HN 0.030 nan 8.250 nan 0.000 0.441 167 R N 0.364 120.805 120.500 -0.098 0.000 2.075 167 R HA -0.094 4.249 4.340 0.005 0.000 0.232 167 R C 2.456 178.642 176.300 -0.190 0.000 1.126 167 R CA 1.089 57.135 56.100 -0.091 0.000 0.963 167 R CB -0.545 29.744 30.300 -0.018 0.000 0.858 167 R HN 0.273 nan 8.270 nan 0.000 0.435 168 L N -0.015 121.012 121.223 -0.327 0.000 2.083 168 L HA -0.100 4.243 4.340 0.005 0.000 0.209 168 L C 2.507 179.036 176.870 -0.569 0.000 1.083 168 L CA 1.403 55.928 54.840 -0.524 0.000 0.752 168 L CB -0.719 40.840 42.059 -0.833 0.000 0.899 168 L HN 0.338 nan 8.230 nan 0.000 0.433 169 G N -0.505 108.004 108.800 -0.484 0.000 2.471 169 G HA2 -0.202 3.761 3.960 0.005 0.000 0.219 169 G HA3 -0.202 3.761 3.960 0.005 0.000 0.219 169 G C 1.691 176.541 174.900 -0.084 0.000 1.125 169 G CA 0.208 45.228 45.100 -0.134 0.000 0.775 169 G HN 0.326 nan 8.290 nan 0.000 0.548 170 R N -0.589 119.840 120.500 -0.119 0.000 2.275 170 R HA 0.242 4.585 4.340 0.005 0.000 0.199 170 R C 0.517 176.737 176.300 -0.132 0.000 0.989 170 R CA -0.250 55.797 56.100 -0.089 0.000 1.016 170 R CB -0.096 30.165 30.300 -0.064 0.000 0.918 170 R HN 0.284 nan 8.270 nan 0.000 0.473 171 L N 2.247 123.337 121.223 -0.221 0.000 2.452 171 L HA 0.199 4.542 4.340 0.005 0.000 0.267 171 L C -1.961 174.765 176.870 -0.240 0.000 1.188 171 L CA -2.109 52.510 54.840 -0.368 0.000 0.821 171 L CB -0.047 41.660 42.059 -0.586 0.000 1.102 171 L HN -0.229 nan 8.230 nan 0.000 0.470 172 P HA -0.003 nan 4.420 nan 0.000 0.265 172 P C 0.166 177.432 177.300 -0.056 0.000 1.193 172 P CA 0.023 63.077 63.100 -0.075 0.000 0.765 172 P CB 0.871 32.577 31.700 0.009 0.000 0.823 173 A N 3.336 126.146 122.820 -0.017 0.000 1.908 173 A HA -0.233 4.090 4.320 0.005 0.000 0.218 173 A C 1.913 179.506 177.584 0.015 0.000 1.181 173 A CA 1.693 53.731 52.037 0.001 0.000 0.627 173 A CB -0.833 18.172 19.000 0.009 0.000 0.818 173 A HN 0.663 nan 8.150 nan 0.000 0.445 174 E N -0.894 119.322 120.200 0.027 0.000 2.472 174 E HA 0.349 4.702 4.350 0.005 0.000 0.196 174 E C 0.585 177.222 176.600 0.062 0.000 1.033 174 E CA 0.124 56.548 56.400 0.040 0.000 0.886 174 E CB 0.095 29.818 29.700 0.038 0.000 0.944 174 E HN 0.596 nan 8.360 nan 0.000 0.492 175 A N 0.795 123.665 122.820 0.083 0.000 2.462 175 A HA 0.417 4.740 4.320 0.005 0.000 0.243 175 A C 0.664 178.329 177.584 0.135 0.000 1.076 175 A CA 0.305 52.434 52.037 0.153 0.000 0.773 175 A CB 0.470 19.659 19.000 0.315 0.000 1.010 175 A HN 0.225 nan 8.150 nan 0.000 0.493 176 G N 1.097 109.980 108.800 0.138 0.000 2.441 176 G HA2 0.466 4.429 3.960 0.005 0.000 0.243 176 G HA3 0.466 4.429 3.960 0.005 0.000 0.243 176 G C -0.293 174.698 174.900 0.152 0.000 1.281 176 G CA -0.325 44.844 45.100 0.115 0.000 0.854 176 G HN 0.728 nan 8.290 nan 0.000 0.560 177 K N 0.942 121.412 120.400 0.115 0.000 2.471 177 K HA 0.400 4.723 4.320 0.005 0.000 0.252 177 K C -1.465 175.192 176.600 0.095 0.000 0.938 177 K CA -0.810 55.545 56.287 0.113 0.000 0.796 177 K CB 2.516 35.053 32.500 0.061 0.000 1.161 177 K HN 0.293 nan 8.250 nan 0.000 0.425 178 L N 3.538 124.815 121.223 0.090 0.000 2.316 178 L HA 0.367 4.710 4.340 0.005 0.000 0.280 178 L C -1.259 175.648 176.870 0.063 0.000 1.006 178 L CA -0.673 54.213 54.840 0.077 0.000 0.836 178 L CB 1.701 43.788 42.059 0.045 0.000 1.221 178 L HN 0.390 nan 8.230 nan 0.000 0.418 179 V N 6.080 126.033 119.914 0.064 0.000 2.406 179 V HA 0.392 4.515 4.120 0.005 0.000 0.272 179 V C -0.097 176.031 176.094 0.058 0.000 1.043 179 V CA -0.502 61.837 62.300 0.064 0.000 0.915 179 V CB 1.418 33.267 31.823 0.043 0.000 0.988 179 V HN 0.505 nan 8.190 nan 0.000 0.466 180 V N 7.349 127.292 119.914 0.050 0.000 2.384 180 V HA 0.536 4.659 4.120 0.005 0.000 0.287 180 V C -0.124 175.999 176.094 0.048 0.000 1.020 180 V CA -0.369 61.933 62.300 0.004 0.000 0.850 180 V CB 1.401 33.178 31.823 -0.077 0.000 0.987 180 V HN 0.637 nan 8.190 nan 0.000 0.436 181 L N 4.045 125.292 121.223 0.040 0.000 2.333 181 L HA 0.690 5.033 4.340 0.005 0.000 0.263 181 L C -0.310 176.574 176.870 0.024 0.000 1.014 181 L CA -0.722 54.169 54.840 0.085 0.000 0.820 181 L CB 2.673 44.787 42.059 0.091 0.000 1.352 181 L HN 0.544 nan 8.230 nan 0.000 0.421 182 E N -0.156 120.080 120.200 0.060 0.000 2.195 182 E HA 0.315 4.668 4.350 0.005 0.000 0.271 182 E C 0.345 176.876 176.600 -0.115 0.000 0.923 182 E CA -0.400 55.996 56.400 -0.007 0.000 0.790 182 E CB 2.249 31.994 29.700 0.075 0.000 1.155 182 E HN 0.780 nan 8.360 nan 0.000 0.402 183 G N 1.532 110.242 108.800 -0.150 0.000 2.394 183 G HA2 -0.076 3.887 3.960 0.005 0.000 0.214 183 G HA3 -0.076 3.887 3.960 0.005 0.000 0.214 183 G C 0.383 175.049 174.900 -0.391 0.000 1.176 183 G CA 0.423 45.378 45.100 -0.242 0.000 0.786 183 G HN 0.301 nan 8.290 nan 0.000 0.533 184 V N 0.739 120.472 119.914 -0.302 0.000 2.495 184 V HA 0.388 4.511 4.120 0.005 0.000 0.298 184 V C -1.249 174.753 176.094 -0.152 0.000 1.031 184 V CA -1.226 60.912 62.300 -0.270 0.000 0.871 184 V CB 1.432 33.185 31.823 -0.117 0.000 0.988 184 V HN 0.242 nan 8.190 nan 0.000 0.432 185 Y N 2.947 123.270 120.300 0.038 0.000 2.486 185 Y HA 0.191 4.744 4.550 0.005 0.000 0.348 185 Y C 1.770 177.663 175.900 -0.011 0.000 1.000 185 Y CA -0.482 57.652 58.100 0.057 0.000 1.253 185 Y CB 0.885 39.442 38.460 0.162 0.000 1.140 185 Y HN 0.780 nan 8.280 nan 0.000 0.526 186 S N 1.570 117.303 115.700 0.054 0.000 2.423 186 S HA -0.222 4.251 4.470 0.005 0.000 0.231 186 S C 1.891 176.508 174.600 0.028 0.000 1.014 186 S CA 0.891 59.016 58.200 -0.124 0.000 0.965 186 S CB -0.175 62.850 63.200 -0.291 0.000 0.785 186 S HN 0.727 nan 8.310 nan 0.000 0.495 187 M N 1.433 121.073 119.600 0.066 0.000 2.077 187 M HA 0.194 4.677 4.480 0.005 0.000 0.261 187 M C 1.835 178.176 176.300 0.068 0.000 1.070 187 M CA 1.741 57.071 55.300 0.051 0.000 1.125 187 M CB -0.527 32.069 32.600 -0.007 0.000 1.339 187 M HN 0.231 nan 8.290 nan 0.000 0.409 188 M N -1.661 117.996 119.600 0.095 0.000 2.414 188 M HA 0.342 4.825 4.480 0.005 0.000 0.251 188 M C 1.263 177.656 176.300 0.154 0.000 1.116 188 M CA 0.919 56.290 55.300 0.119 0.000 1.056 188 M CB -0.640 32.040 32.600 0.132 0.000 1.388 188 M HN 0.522 nan 8.290 nan 0.000 0.487 189 G N 3.004 111.899 108.800 0.158 0.000 2.160 189 G HA2 -0.204 3.759 3.960 0.005 0.000 0.251 189 G HA3 -0.204 3.759 3.960 0.005 0.000 0.251 189 G C -0.354 174.658 174.900 0.187 0.000 1.008 189 G CA 0.519 45.714 45.100 0.158 0.000 0.724 189 G HN 0.566 nan 8.290 nan 0.000 0.514 190 D N -0.008 120.527 120.400 0.225 0.000 2.340 190 D HA 0.590 5.234 4.640 0.005 0.000 0.251 190 D C 1.097 177.436 176.300 0.065 0.000 1.080 190 D CA -0.683 53.447 54.000 0.216 0.000 0.971 190 D CB 1.438 42.414 40.800 0.293 0.000 1.137 190 D HN 0.814 nan 8.370 nan 0.000 0.475 191 I N -3.041 117.520 120.570 -0.015 0.000 2.577 191 I HA 0.712 4.885 4.170 0.005 0.000 0.305 191 I C -0.214 175.704 176.117 -0.331 0.000 0.986 191 I CA -1.343 59.809 61.300 -0.246 0.000 1.189 191 I CB 1.760 39.675 38.000 -0.141 0.000 1.355 191 I HN 0.418 nan 8.210 nan 0.000 0.476 192 A N 5.037 127.535 122.820 -0.536 0.000 2.340 192 A HA 0.596 4.919 4.320 0.005 0.000 0.268 192 A C -2.226 175.307 177.584 -0.085 0.000 1.100 192 A CA -1.519 50.339 52.037 -0.299 0.000 0.803 192 A CB -0.286 18.541 19.000 -0.289 0.000 1.043 192 A HN 0.698 nan 8.150 nan 0.000 0.488 193 P HA 0.179 nan 4.420 nan 0.000 0.231 193 P C 0.498 177.802 177.300 0.007 0.000 1.811 193 P CA -0.037 63.069 63.100 0.010 0.000 1.051 193 P CB 0.062 31.779 31.700 0.028 0.000 1.951 194 L N 0.551 121.771 121.223 -0.005 0.000 2.131 194 L HA -0.193 4.150 4.340 0.005 0.000 0.210 194 L C 2.796 179.676 176.870 0.016 0.000 1.092 194 L CA 1.396 56.244 54.840 0.012 0.000 0.759 194 L CB -0.632 41.441 42.059 0.024 0.000 0.903 194 L HN 0.271 nan 8.230 nan 0.000 0.435 195 Q N 0.689 120.494 119.800 0.009 0.000 2.030 195 Q HA -0.271 4.072 4.340 0.005 0.000 0.204 195 Q C 2.003 178.003 176.000 -0.001 0.000 0.986 195 Q CA 2.057 57.864 55.803 0.005 0.000 0.843 195 Q CB 0.035 28.772 28.738 -0.002 0.000 0.904 195 Q HN 0.518 nan 8.270 nan 0.000 0.420 196 E N -0.256 119.941 120.200 -0.004 0.000 2.072 196 E HA -0.146 4.207 4.350 0.005 0.000 0.191 196 E C 2.080 178.668 176.600 -0.020 0.000 0.985 196 E CA 1.341 57.734 56.400 -0.011 0.000 0.801 196 E CB -0.005 29.690 29.700 -0.010 0.000 0.750 196 E HN 0.431 nan 8.360 nan 0.000 0.452 197 M N 0.036 119.624 119.600 -0.019 0.000 2.200 197 M HA -0.130 4.354 4.480 0.005 0.000 0.265 197 M C 2.293 178.576 176.300 -0.029 0.000 1.066 197 M CA 0.897 56.171 55.300 -0.043 0.000 1.127 197 M CB 0.074 32.657 32.600 -0.028 0.000 1.379 197 M HN 0.025 nan 8.290 nan 0.000 0.420 198 V N 0.375 120.286 119.914 -0.005 0.000 2.358 198 V HA -0.236 3.888 4.120 0.005 0.000 0.246 198 V C 2.617 178.709 176.094 -0.004 0.000 1.047 198 V CA 1.991 64.292 62.300 0.003 0.000 1.035 198 V CB -1.159 30.676 31.823 0.020 0.000 0.658 198 V HN 0.501 nan 8.190 nan 0.000 0.452 199 A N -0.317 122.497 122.820 -0.008 0.000 1.902 199 A HA -0.157 4.167 4.320 0.005 0.000 0.217 199 A C 2.406 179.979 177.584 -0.018 0.000 1.181 199 A CA 2.006 54.034 52.037 -0.016 0.000 0.623 199 A CB -0.693 18.296 19.000 -0.019 0.000 0.818 199 A HN 0.318 nan 8.150 nan 0.000 0.443 200 V N -0.010 119.897 119.914 -0.012 0.000 2.343 200 V HA -0.232 3.892 4.120 0.005 0.000 0.247 200 V C 2.825 178.966 176.094 0.080 0.000 1.051 200 V CA 2.389 64.700 62.300 0.018 0.000 1.036 200 V CB -0.704 31.117 31.823 -0.002 0.000 0.654 200 V HN 0.581 nan 8.190 nan 0.000 0.451 201 S N -0.716 115.003 115.700 0.031 0.000 2.368 201 S HA -0.165 4.308 4.470 0.005 0.000 0.225 201 S C 2.045 176.674 174.600 0.049 0.000 1.030 201 S CA 1.090 59.316 58.200 0.043 0.000 0.999 201 S CB -0.252 62.951 63.200 0.006 0.000 0.844 201 S HN 0.433 nan 8.310 nan 0.000 0.459 202 K N 1.553 121.962 120.400 0.014 0.000 2.148 202 K HA -0.012 4.312 4.320 0.005 0.000 0.204 202 K C 2.075 178.661 176.600 -0.024 0.000 1.050 202 K CA 0.852 57.138 56.287 -0.001 0.000 0.942 202 K CB -0.338 32.154 32.500 -0.013 0.000 0.724 202 K HN 0.356 nan 8.250 nan 0.000 0.446 203 K N 0.379 120.744 120.400 -0.060 0.000 2.152 203 K HA -0.161 4.162 4.320 0.005 0.000 0.206 203 K C 1.290 177.749 176.600 -0.236 0.000 1.048 203 K CA 1.282 57.474 56.287 -0.159 0.000 0.933 203 K CB 0.019 32.384 32.500 -0.224 0.000 0.721 203 K HN 0.251 nan 8.250 nan 0.000 0.447 204 H N -1.164 117.884 119.070 -0.036 0.000 2.539 204 H HA 0.119 4.678 4.556 0.005 0.000 0.269 204 H C 0.810 176.122 175.328 -0.027 0.000 0.980 204 H CA 0.774 56.799 56.048 -0.038 0.000 1.152 204 H CB 0.894 30.624 29.762 -0.052 0.000 1.407 204 H HN 0.536 nan 8.280 nan 0.000 0.564 205 G N 1.111 109.946 108.800 0.060 0.000 2.147 205 G HA2 -0.250 3.713 3.960 0.005 0.000 0.244 205 G HA3 -0.250 3.713 3.960 0.005 0.000 0.244 205 G C 0.425 175.358 174.900 0.054 0.000 1.005 205 G CA 0.288 45.414 45.100 0.042 0.000 0.713 205 G HN 0.653 nan 8.290 nan 0.000 0.515 206 A N -0.114 122.743 122.820 0.062 0.000 2.340 206 A HA 0.810 5.133 4.320 0.005 0.000 0.268 206 A C 0.770 178.387 177.584 0.056 0.000 1.100 206 A CA -0.091 51.981 52.037 0.059 0.000 0.803 206 A CB 0.431 19.461 19.000 0.050 0.000 1.043 206 A HN 0.535 nan 8.150 nan 0.000 0.488 207 M N 1.189 120.838 119.600 0.081 0.000 2.255 207 M HA 0.384 4.868 4.480 0.005 0.000 0.336 207 M C -0.743 175.615 176.300 0.097 0.000 1.135 207 M CA 0.483 55.840 55.300 0.094 0.000 1.145 207 M CB 0.673 33.392 32.600 0.199 0.000 1.473 207 M HN 0.494 nan 8.290 nan 0.000 0.462 208 I N 2.920 123.527 120.570 0.061 0.000 2.466 208 I HA 0.434 4.607 4.170 0.005 0.000 0.289 208 I C -1.092 175.083 176.117 0.097 0.000 1.026 208 I CA -0.571 60.761 61.300 0.053 0.000 1.078 208 I CB 1.984 39.984 38.000 -0.000 0.000 1.249 208 I HN 0.562 nan 8.210 nan 0.000 0.429 209 L N 7.687 128.979 121.223 0.115 0.000 2.333 209 L HA 0.695 5.038 4.340 0.005 0.000 0.280 209 L C -1.245 175.606 176.870 -0.032 0.000 1.004 209 L CA -0.541 54.357 54.840 0.097 0.000 0.820 209 L CB 1.542 43.655 42.059 0.089 0.000 1.247 209 L HN 0.330 nan 8.230 nan 0.000 0.416 210 V N 3.524 123.366 119.914 -0.119 0.000 2.495 210 V HA 0.341 4.464 4.120 0.005 0.000 0.298 210 V C -0.743 175.229 176.094 -0.203 0.000 1.031 210 V CA -0.625 61.577 62.300 -0.162 0.000 0.871 210 V CB 1.876 33.561 31.823 -0.230 0.000 0.988 210 V HN 0.688 nan 8.190 nan 0.000 0.432 211 D N 3.114 123.417 120.400 -0.161 0.000 2.295 211 D HA 0.355 4.998 4.640 0.005 0.000 0.248 211 D C 0.220 176.434 176.300 -0.142 0.000 1.154 211 D CA -0.025 53.864 54.000 -0.184 0.000 0.857 211 D CB 0.910 41.609 40.800 -0.167 0.000 1.117 211 D HN 0.458 nan 8.370 nan 0.000 0.468 212 E N 2.233 122.350 120.200 -0.138 0.000 3.582 212 E HA 0.203 4.557 4.350 0.005 0.000 0.217 212 E C 0.343 176.931 176.600 -0.019 0.000 1.092 212 E CA -0.246 56.137 56.400 -0.028 0.000 1.365 212 E CB 1.110 30.882 29.700 0.121 0.000 1.278 212 E HN 0.469 nan 8.360 nan 0.000 0.439 213 A N 0.094 122.846 122.820 -0.113 0.000 2.016 213 A HA -0.092 4.231 4.320 0.005 0.000 0.217 213 A C 1.376 178.850 177.584 -0.184 0.000 1.162 213 A CA 0.887 52.812 52.037 -0.187 0.000 0.662 213 A CB -0.110 18.683 19.000 -0.345 0.000 0.812 213 A HN 0.265 nan 8.150 nan 0.000 0.450 214 H N -1.441 117.631 119.070 0.003 0.000 2.505 214 H HA 0.285 4.844 4.556 0.005 0.000 0.286 214 H C 1.196 176.437 175.328 -0.145 0.000 1.072 214 H CA 0.700 56.784 56.048 0.060 0.000 1.141 214 H CB 0.430 30.213 29.762 0.034 0.000 1.550 214 H HN 0.488 nan 8.280 nan 0.000 0.547 215 G N 0.025 108.711 108.800 -0.190 0.000 3.815 215 G HA2 0.068 4.031 3.960 0.005 0.000 0.265 215 G HA3 0.068 4.031 3.960 0.005 0.000 0.265 215 G C 0.303 174.872 174.900 -0.551 0.000 1.026 215 G CA -0.301 44.455 45.100 -0.574 0.000 0.868 215 G HN 0.147 nan 8.290 nan 0.000 0.476 216 M N 1.666 121.193 119.600 -0.121 0.000 2.307 216 M HA 0.423 4.906 4.480 0.005 0.000 0.346 216 M C 1.374 177.850 176.300 0.294 0.000 1.552 216 M CA 1.781 57.186 55.300 0.176 0.000 1.116 216 M CB 0.352 33.105 32.600 0.255 0.000 1.889 216 M HN 0.409 nan 8.290 nan 0.000 0.460 217 G N 4.492 113.522 108.800 0.384 0.000 2.213 217 G HA2 -0.308 3.655 3.960 0.005 0.000 0.236 217 G HA3 -0.308 3.655 3.960 0.005 0.000 0.236 217 G C -0.051 175.121 174.900 0.454 0.000 0.991 217 G CA 0.413 45.783 45.100 0.451 0.000 0.629 217 G HN 0.946 nan 8.290 nan 0.000 0.517 218 F N -1.663 118.420 119.950 0.222 0.000 2.936 218 F HA 0.763 5.293 4.527 0.005 0.000 0.334 218 F C -0.228 175.672 175.800 0.165 0.000 1.170 218 F CA -2.065 56.042 58.000 0.179 0.000 1.104 218 F CB -0.119 38.881 39.000 -0.001 0.000 1.216 218 F HN -0.012 nan 8.300 nan 0.000 0.518 219 F N 1.232 121.214 119.950 0.053 0.000 2.565 219 F HA 0.747 5.277 4.527 0.005 0.000 0.313 219 F C 0.666 176.459 175.800 -0.012 0.000 1.091 219 F CA -0.808 57.225 58.000 0.055 0.000 0.915 219 F CB 1.898 40.888 39.000 -0.017 0.000 1.208 219 F HN 0.382 nan 8.300 nan 0.000 0.453 220 G N 2.168 111.049 108.800 0.134 0.000 2.712 220 G HA2 -0.207 3.756 3.960 0.005 0.000 0.686 220 G HA3 -0.207 3.756 3.960 0.005 0.000 0.686 220 G C 0.361 175.216 174.900 -0.075 0.000 1.321 220 G CA -0.078 45.018 45.100 -0.008 0.000 0.813 220 G HN 0.876 nan 8.290 nan 0.000 0.599 221 E N -0.309 119.800 120.200 -0.152 0.000 2.097 221 E HA -0.210 4.143 4.350 0.005 0.000 0.196 221 E C 1.691 178.044 176.600 -0.411 0.000 1.000 221 E CA 1.983 58.207 56.400 -0.293 0.000 0.804 221 E CB -0.014 29.451 29.700 -0.393 0.000 0.740 221 E HN 0.737 nan 8.360 nan 0.000 0.454 222 H N -2.022 116.931 119.070 -0.194 0.000 2.549 222 H HA 0.305 4.864 4.556 0.005 0.000 0.279 222 H C 0.763 175.853 175.328 -0.397 0.000 1.018 222 H CA 0.409 56.267 56.048 -0.316 0.000 1.175 222 H CB 1.252 30.776 29.762 -0.397 0.000 1.485 222 H HN 0.337 nan 8.280 nan 0.000 0.543 223 G N 1.279 110.019 108.800 -0.100 0.000 2.147 223 G HA2 -0.368 3.595 3.960 0.005 0.000 0.244 223 G HA3 -0.368 3.595 3.960 0.005 0.000 0.244 223 G C 1.211 176.190 174.900 0.132 0.000 1.005 223 G CA 0.405 45.526 45.100 0.035 0.000 0.713 223 G HN 0.456 nan 8.290 nan 0.000 0.515 224 R N -0.084 120.447 120.500 0.053 0.000 2.240 224 R HA 0.421 4.764 4.340 0.005 0.000 0.203 224 R C 1.562 178.163 176.300 0.500 0.000 1.011 224 R CA 1.029 57.284 56.100 0.258 0.000 1.007 224 R CB 0.158 30.550 30.300 0.154 0.000 0.911 224 R HN 1.377 nan 8.270 nan 0.000 0.468 225 G N -1.290 107.670 108.800 0.267 0.000 2.359 225 G HA2 -0.149 3.814 3.960 0.005 0.000 0.303 225 G HA3 -0.149 3.814 3.960 0.005 0.000 0.303 225 G C 0.261 175.213 174.900 0.087 0.000 1.293 225 G CA -0.573 44.672 45.100 0.242 0.000 0.964 225 G HN -0.174 nan 8.290 nan 0.000 0.531 226 V N 0.662 120.503 119.914 -0.122 0.000 2.407 226 V HA -0.080 4.043 4.120 0.005 0.000 0.248 226 V C 2.664 178.749 176.094 -0.014 0.000 1.055 226 V CA 3.153 65.309 62.300 -0.240 0.000 1.049 226 V CB -1.257 30.306 31.823 -0.434 0.000 0.662 226 V HN 0.902 nan 8.190 nan 0.000 0.455 227 F N 1.483 121.391 119.950 -0.069 0.000 2.171 227 F HA -0.128 4.402 4.527 0.005 0.000 0.300 227 F C 2.221 178.029 175.800 0.013 0.000 1.090 227 F CA 1.970 59.956 58.000 -0.023 0.000 1.293 227 F CB -0.825 38.172 39.000 -0.007 0.000 1.013 227 F HN 0.242 nan 8.300 nan 0.000 0.486 228 E N 0.479 120.135 120.200 -0.907 0.000 2.046 228 E HA -0.256 4.098 4.350 0.005 0.000 0.190 228 E C 2.158 178.607 176.600 -0.252 0.000 0.982 228 E CA 1.185 57.185 56.400 -0.666 0.000 0.800 228 E CB -0.225 29.127 29.700 -0.579 0.000 0.756 228 E HN 0.580 nan 8.360 nan 0.000 0.449 229 E N 0.356 120.480 120.200 -0.126 0.000 2.097 229 E HA -0.185 4.168 4.350 0.005 0.000 0.196 229 E C 1.645 178.222 176.600 -0.039 0.000 1.000 229 E CA 1.560 57.944 56.400 -0.027 0.000 0.804 229 E CB -0.220 29.547 29.700 0.111 0.000 0.740 229 E HN 0.316 nan 8.360 nan 0.000 0.454 230 A N -0.556 122.239 122.820 -0.043 0.000 2.209 230 A HA 0.225 4.548 4.320 0.005 0.000 0.212 230 A C 1.797 179.362 177.584 -0.030 0.000 1.158 230 A CA 1.007 53.030 52.037 -0.024 0.000 0.742 230 A CB -0.693 18.306 19.000 -0.002 0.000 0.790 230 A HN 0.557 nan 8.150 nan 0.000 0.472 231 G N -1.414 107.350 108.800 -0.060 0.000 2.147 231 G HA2 -0.195 3.768 3.960 0.005 0.000 0.244 231 G HA3 -0.195 3.768 3.960 0.005 0.000 0.244 231 G C 0.639 175.523 174.900 -0.026 0.000 1.005 231 G CA 0.786 45.854 45.100 -0.053 0.000 0.713 231 G HN 1.653 nan 8.290 nan 0.000 0.515 232 V N -2.886 117.028 119.914 0.000 0.000 3.085 232 V HA 0.539 4.662 4.120 0.005 0.000 0.345 232 V C 1.511 177.684 176.094 0.132 0.000 1.397 232 V CA 1.127 63.461 62.300 0.057 0.000 1.165 232 V CB 0.582 32.450 31.823 0.075 0.000 1.153 232 V HN 0.368 nan 8.190 nan 0.000 0.495 233 E N 2.085 122.336 120.200 0.085 0.000 2.097 233 E HA -0.241 4.112 4.350 0.005 0.000 0.196 233 E C 2.105 178.799 176.600 0.157 0.000 1.000 233 E CA 2.177 58.687 56.400 0.184 0.000 0.804 233 E CB -0.139 29.552 29.700 -0.015 0.000 0.740 233 E HN 0.765 nan 8.360 nan 0.000 0.454 234 A N 0.329 123.188 122.820 0.064 0.000 2.119 234 A HA -0.122 4.201 4.320 0.005 0.000 0.217 234 A C 1.299 178.890 177.584 0.011 0.000 1.153 234 A CA 1.370 53.424 52.037 0.027 0.000 0.692 234 A CB 0.055 19.058 19.000 0.004 0.000 0.799 234 A HN 0.216 nan 8.150 nan 0.000 0.458 235 D N -0.983 119.433 120.400 0.027 0.000 2.369 235 D HA 0.180 4.824 4.640 0.005 0.000 0.211 235 D C -0.197 176.094 176.300 -0.016 0.000 1.077 235 D CA 0.247 54.248 54.000 0.000 0.000 0.842 235 D CB 0.645 41.449 40.800 0.007 0.000 0.947 235 D HN 0.128 nan 8.370 nan 0.000 0.509 236 V N 2.235 122.149 119.914 0.000 0.000 2.407 236 V HA 0.072 4.195 4.120 0.005 0.000 0.278 236 V C 1.077 177.056 176.094 -0.192 0.000 1.037 236 V CA -0.315 61.942 62.300 -0.073 0.000 0.900 236 V CB 2.105 33.886 31.823 -0.070 0.000 0.983 236 V HN -0.044 nan 8.190 nan 0.000 0.459 237 D N 3.478 123.678 120.400 -0.333 0.000 2.137 237 D HA 0.041 4.684 4.640 0.005 0.000 0.202 237 D C -0.120 175.597 176.300 -0.972 0.000 0.970 237 D CA 1.623 55.184 54.000 -0.732 0.000 0.837 237 D CB 0.333 40.513 40.800 -1.032 0.000 0.981 237 D HN 0.451 nan 8.370 nan 0.000 0.475 238 F N 0.065 119.945 119.950 -0.117 0.000 2.569 238 F HA 0.370 4.901 4.527 0.005 0.000 0.312 238 F C -0.355 175.298 175.800 -0.245 0.000 1.109 238 F CA -1.089 56.816 58.000 -0.158 0.000 0.919 238 F CB 2.013 40.977 39.000 -0.059 0.000 1.211 238 F HN -0.437 nan 8.300 nan 0.000 0.446 239 V N 3.839 123.677 119.914 -0.128 0.000 2.409 239 V HA 0.540 4.663 4.120 0.005 0.000 0.291 239 V C -0.470 175.485 176.094 -0.232 0.000 1.020 239 V CA -0.797 61.324 62.300 -0.298 0.000 0.848 239 V CB 1.779 33.292 31.823 -0.516 0.000 0.990 239 V HN 0.589 nan 8.190 nan 0.000 0.430 240 V N 4.129 123.869 119.914 -0.289 0.000 2.532 240 V HA 0.946 5.069 4.120 0.005 0.000 0.295 240 V C 0.722 176.432 176.094 -0.640 0.000 1.041 240 V CA 0.303 62.341 62.300 -0.435 0.000 0.926 240 V CB 1.599 33.197 31.823 -0.375 0.000 0.992 240 V HN 1.021 nan 8.190 nan 0.000 0.457 241 G N 1.860 109.914 108.800 -1.244 0.000 2.827 241 G HA2 0.664 4.628 3.960 0.005 0.000 0.296 241 G HA3 0.664 4.628 3.960 0.005 0.000 0.296 241 G C -1.057 173.217 174.900 -1.043 0.000 1.362 241 G CA -0.240 44.160 45.100 -1.167 0.000 0.809 241 G HN 0.701 nan 8.290 nan 0.000 0.522 242 T N -1.246 113.077 114.554 -0.384 0.000 2.906 242 T HA 0.549 4.902 4.350 0.005 0.000 0.295 242 T C -0.508 174.418 174.700 0.377 0.000 1.075 242 T CA -0.510 61.537 62.100 -0.088 0.000 1.005 242 T CB 1.146 69.960 68.868 -0.090 0.000 1.136 242 T HN 0.188 nan 8.240 nan 0.000 0.498 243 F N 1.741 121.794 119.950 0.172 0.000 2.727 243 F HA 0.308 4.838 4.527 0.005 0.000 0.302 243 F C 1.741 177.594 175.800 0.089 0.000 1.097 243 F CA -0.538 57.551 58.000 0.148 0.000 1.330 243 F CB -0.622 38.456 39.000 0.130 0.000 1.084 243 F HN 0.558 nan 8.300 nan 0.000 0.578 247 V N 2.012 122.010 119.914 0.140 0.000 2.515 247 V HA 0.154 4.277 4.120 0.005 0.000 0.250 247 V C 1.838 177.946 176.094 0.024 0.000 1.058 247 V CA 1.800 64.124 62.300 0.040 0.000 1.064 247 V CB -1.017 30.804 31.823 -0.003 0.000 0.675 247 V HN 0.951 nan 8.190 nan 0.000 0.461 248 G N 0.502 109.341 108.800 0.066 0.000 2.149 248 G HA2 -0.248 3.715 3.960 0.005 0.000 0.235 248 G HA3 -0.248 3.715 3.960 0.005 0.000 0.235 248 G C 0.351 175.257 174.900 0.011 0.000 1.018 248 G CA 1.106 46.226 45.100 0.033 0.000 0.728 248 G HN 0.806 nan 8.290 nan 0.000 0.508 249 T N -4.268 110.318 114.554 0.054 0.000 2.213 249 T HA 0.801 5.154 4.350 0.005 0.000 0.184 249 T C -0.004 174.769 174.700 0.121 0.000 0.716 249 T CA 0.300 62.435 62.100 0.058 0.000 1.296 249 T CB 2.138 71.023 68.868 0.028 0.000 2.422 249 T HN 1.520 nan 8.240 nan 0.000 0.446 250 V N -0.171 119.855 119.914 0.187 0.000 3.048 250 V HA 0.726 4.849 4.120 0.005 0.000 0.303 250 V C -0.502 175.757 176.094 0.274 0.000 1.214 250 V CA 0.782 63.193 62.300 0.185 0.000 0.984 250 V CB 1.212 33.100 31.823 0.110 0.000 1.054 250 V HN 1.892 nan 8.190 nan 0.000 0.430 251 G N 2.842 111.733 108.800 0.152 0.000 2.339 251 G HA2 0.540 4.503 3.960 0.005 0.000 0.381 251 G HA3 0.540 4.503 3.960 0.005 0.000 0.381 251 G C -0.472 174.283 174.900 -0.242 0.000 1.400 251 G CA 0.079 45.162 45.100 -0.028 0.000 1.002 251 G HN 1.693 nan 8.290 nan 0.000 0.633 252 G N -1.395 107.214 108.800 -0.319 0.000 2.733 252 G HA2 1.172 5.136 3.960 0.005 0.000 0.288 252 G HA3 1.172 5.136 3.960 0.005 0.000 0.288 252 G C -0.935 173.876 174.900 -0.149 0.000 1.373 252 G CA 0.025 44.946 45.100 -0.298 0.000 0.895 252 G HN 2.018 nan 8.290 nan 0.000 0.479 253 F N -2.396 117.479 119.950 -0.124 0.000 2.741 253 F HA 0.725 5.255 4.527 0.005 0.000 0.311 253 F C -1.218 174.638 175.800 0.094 0.000 1.149 253 F CA -1.762 56.285 58.000 0.079 0.000 0.930 253 F CB 1.117 40.113 39.000 -0.007 0.000 1.312 253 F HN 0.681 nan 8.300 nan 0.000 0.450 254 C N 3.029 122.616 119.300 0.480 0.000 2.535 254 C HA 0.894 5.357 4.460 0.005 0.000 0.319 254 C C -0.766 174.478 174.990 0.423 0.000 1.171 254 C CA -0.246 58.985 59.018 0.356 0.000 1.394 254 C CB 0.669 28.650 27.740 0.402 0.000 1.990 254 C HN 1.130 nan 8.230 nan 0.000 0.466 255 V N 3.411 123.426 119.914 0.169 0.000 2.815 255 V HA 1.003 5.126 4.120 0.005 0.000 0.314 255 V C -0.275 175.659 176.094 -0.267 0.000 1.064 255 V CA -0.158 62.127 62.300 -0.026 0.000 0.952 255 V CB 1.635 33.422 31.823 -0.061 0.000 1.020 255 V HN 1.078 nan 8.190 nan 0.000 0.439 256 S N 1.262 116.711 115.700 -0.417 0.000 2.565 256 S HA 0.447 4.920 4.470 0.005 0.000 0.274 256 S C -0.440 174.034 174.600 -0.210 0.000 1.144 256 S CA -0.585 57.328 58.200 -0.479 0.000 0.849 256 S CB 1.884 64.470 63.200 -1.023 0.000 1.103 256 S HN 0.858 nan 8.310 nan 0.000 0.455 257 N N 1.378 120.015 118.700 -0.105 0.000 2.236 257 N HA 0.065 4.808 4.740 0.005 0.000 0.196 257 N C -0.131 175.446 175.510 0.111 0.000 1.114 257 N CA -0.049 53.015 53.050 0.023 0.000 0.859 257 N CB -0.103 38.364 38.487 -0.034 0.000 0.982 257 N HN 0.655 nan 8.380 nan 0.000 0.493 258 H N 3.321 122.385 119.070 -0.010 0.000 2.964 258 H HA 0.026 4.585 4.556 0.005 0.000 0.328 258 H C -1.369 174.037 175.328 0.129 0.000 1.030 258 H CA -0.630 55.449 56.048 0.051 0.000 1.445 258 H CB 1.420 31.252 29.762 0.115 0.000 1.449 258 H HN 0.034 nan 8.280 nan 0.000 0.581 259 P HA -0.053 nan 4.420 nan 0.000 0.226 259 P C 0.336 177.752 177.300 0.192 0.000 1.153 259 P CA 1.125 64.319 63.100 0.158 0.000 0.777 259 P CB 0.311 32.030 31.700 0.032 0.000 0.794 260 K N -1.806 118.843 120.400 0.415 0.000 2.387 260 K HA 0.112 4.435 4.320 0.005 0.000 0.198 260 K C 1.352 178.006 176.600 0.090 0.000 1.022 260 K CA -0.280 56.141 56.287 0.223 0.000 1.128 260 K CB -0.342 32.301 32.500 0.239 0.000 0.853 260 K HN -0.031 nan 8.250 nan 0.000 0.523 261 F N 2.866 122.746 119.950 -0.118 0.000 2.171 261 F HA -0.169 4.361 4.527 0.005 0.000 0.300 261 F C 1.899 177.558 175.800 -0.235 0.000 1.090 261 F CA 1.548 59.437 58.000 -0.185 0.000 1.293 261 F CB 0.278 39.154 39.000 -0.207 0.000 1.013 261 F HN 0.023 nan 8.300 nan 0.000 0.486 262 E N -0.303 119.753 120.200 -0.241 0.000 2.265 262 E HA -0.163 4.191 4.350 0.005 0.000 0.196 262 E C 2.523 178.972 176.600 -0.252 0.000 0.996 262 E CA 0.867 57.128 56.400 -0.231 0.000 0.832 262 E CB -0.902 28.743 29.700 -0.092 0.000 0.756 262 E HN 0.371 nan 8.360 nan 0.000 0.491 263 V N 1.197 120.986 119.914 -0.208 0.000 2.688 263 V HA -0.214 3.909 4.120 0.005 0.000 0.256 263 V C 2.108 178.054 176.094 -0.247 0.000 1.084 263 V CA 1.050 63.244 62.300 -0.176 0.000 1.103 263 V CB -0.338 31.416 31.823 -0.116 0.000 0.688 263 V HN 0.230 nan 8.190 nan 0.000 0.480 264 L N -0.576 120.414 121.223 -0.387 0.000 2.191 264 L HA -0.157 4.187 4.340 0.005 0.000 0.212 264 L C 2.656 179.256 176.870 -0.449 0.000 1.103 264 L CA 1.446 56.028 54.840 -0.431 0.000 0.769 264 L CB -0.601 41.085 42.059 -0.622 0.000 0.908 264 L HN 0.275 nan 8.230 nan 0.000 0.438 265 R N -0.423 119.767 120.500 -0.518 0.000 2.152 265 R HA -0.145 4.199 4.340 0.005 0.000 0.232 265 R C 1.870 178.083 176.300 -0.144 0.000 1.117 265 R CA 0.941 56.730 56.100 -0.517 0.000 0.981 265 R CB -0.206 29.878 30.300 -0.360 0.000 0.870 265 R HN 0.223 nan 8.270 nan 0.000 0.451 266 L N -0.606 120.531 121.223 -0.142 0.000 2.307 266 L HA -0.034 4.309 4.340 0.005 0.000 0.211 266 L C 1.983 178.810 176.870 -0.071 0.000 1.099 266 L CA 1.084 55.873 54.840 -0.085 0.000 0.816 266 L CB 0.043 42.058 42.059 -0.074 0.000 0.952 266 L HN 0.062 nan 8.230 nan 0.000 0.455 267 V N -6.073 113.792 119.914 -0.082 0.000 3.612 267 V HA 0.227 4.350 4.120 0.005 0.000 0.268 267 V C 0.827 176.918 176.094 -0.005 0.000 1.365 267 V CA -0.695 61.583 62.300 -0.037 0.000 1.044 267 V CB -0.152 31.640 31.823 -0.051 0.000 0.820 267 V HN 0.227 nan 8.190 nan 0.000 0.444 268 C N 2.892 122.174 119.300 -0.030 0.000 2.416 268 C HA 0.430 4.893 4.460 0.005 0.000 0.355 268 C C 2.128 177.204 174.990 0.144 0.000 1.211 268 C CA -0.101 58.938 59.018 0.036 0.000 1.699 268 C CB -0.575 27.166 27.740 0.001 0.000 2.310 268 C HN 0.614 nan 8.230 nan 0.000 0.539 269 R N 3.865 124.476 120.500 0.185 0.000 2.096 269 R HA -0.047 4.297 4.340 0.005 0.000 0.235 269 R C -0.891 175.600 176.300 0.319 0.000 1.127 269 R CA 1.642 57.940 56.100 0.330 0.000 0.968 269 R CB -0.754 29.730 30.300 0.307 0.000 0.861 269 R HN 0.604 nan 8.270 nan 0.000 0.440 270 P HA -0.100 nan 4.420 nan 0.000 0.237 270 P C 0.180 177.674 177.300 0.324 0.000 1.178 270 P CA 0.854 64.113 63.100 0.265 0.000 0.766 270 P CB 0.047 31.876 31.700 0.214 0.000 0.876 271 Y N -0.528 119.851 120.300 0.132 0.000 2.301 271 Y HA -0.028 4.525 4.550 0.006 0.000 0.295 271 Y C 2.029 177.837 175.900 -0.153 0.000 1.126 271 Y CA 0.955 58.998 58.100 -0.095 0.000 1.154 271 Y CB -0.534 37.720 38.460 -0.344 0.000 1.075 271 Y HN -0.340 nan 8.280 nan 0.000 0.534 272 V N -0.134 119.725 119.914 -0.093 0.000 2.358 272 V HA -0.232 3.891 4.120 0.005 0.000 0.246 272 V C 0.823 176.600 176.094 -0.527 0.000 1.047 272 V CA 1.627 63.671 62.300 -0.426 0.000 1.035 272 V CB -0.686 30.744 31.823 -0.656 0.000 0.658 272 V HN 0.273 nan 8.190 nan 0.000 0.452 273 F N 0.200 120.128 119.950 -0.037 0.000 2.986 273 F HA 0.474 5.004 4.527 0.005 0.000 0.297 273 F C 0.469 176.248 175.800 -0.035 0.000 1.210 273 F CA 0.176 58.158 58.000 -0.030 0.000 1.346 273 F CB 0.310 39.309 39.000 -0.002 0.000 1.007 273 F HN -0.022 nan 8.300 nan 0.000 0.512 274 T N -0.150 114.413 114.554 0.014 0.000 2.889 274 T HA 0.739 5.092 4.350 0.005 0.000 0.315 274 T C -0.726 173.918 174.700 -0.094 0.000 1.291 274 T CA -0.643 61.454 62.100 -0.005 0.000 1.028 274 T CB 1.153 70.034 68.868 0.022 0.000 1.235 274 T HN 0.150 nan 8.240 nan 0.000 0.491 275 A N 2.471 125.249 122.820 -0.070 0.000 2.445 275 A HA 0.593 4.916 4.320 0.005 0.000 0.242 275 A C 0.893 178.391 177.584 -0.144 0.000 1.075 275 A CA 0.103 52.075 52.037 -0.108 0.000 0.777 275 A CB -0.196 18.764 19.000 -0.067 0.000 1.013 275 A HN 1.272 nan 8.150 nan 0.000 0.493 276 S N 1.823 117.395 115.700 -0.214 0.000 2.589 276 S HA 0.442 4.915 4.470 0.005 0.000 0.265 276 S C 0.172 174.738 174.600 -0.057 0.000 1.342 276 S CA -0.554 57.514 58.200 -0.220 0.000 1.005 276 S CB 0.032 62.937 63.200 -0.491 0.000 0.909 276 S HN 0.548 nan 8.310 nan 0.000 0.555 277 L N 1.630 122.907 121.223 0.090 0.000 2.467 277 L HA 0.327 4.671 4.340 0.005 0.000 0.270 277 L C -2.064 174.860 176.870 0.091 0.000 1.205 277 L CA -2.006 52.896 54.840 0.104 0.000 0.828 277 L CB -0.089 42.050 42.059 0.132 0.000 1.101 277 L HN 0.497 nan 8.230 nan 0.000 0.479 278 P HA 0.056 nan 4.420 nan 0.000 0.269 278 P C -2.120 175.135 177.300 -0.074 0.000 1.209 278 P CA -1.049 62.039 63.100 -0.019 0.000 0.776 278 P CB 0.113 31.815 31.700 0.003 0.000 0.876 279 P HA -0.245 nan 4.420 nan 0.000 0.216 279 P C 1.584 178.835 177.300 -0.082 0.000 1.153 279 P CA 2.026 65.052 63.100 -0.124 0.000 0.858 279 P CB -0.363 31.382 31.700 0.075 0.000 0.789 280 S N -1.422 114.270 115.700 -0.013 0.000 2.382 280 S HA -0.126 4.348 4.470 0.005 0.000 0.228 280 S C 1.975 176.553 174.600 -0.038 0.000 1.027 280 S CA 1.494 59.688 58.200 -0.010 0.000 0.991 280 S CB -1.680 61.526 63.200 0.010 0.000 0.823 280 S HN -0.029 nan 8.310 nan 0.000 0.469 281 V N 2.457 122.349 119.914 -0.036 0.000 2.379 281 V HA -0.108 4.015 4.120 0.005 0.000 0.245 281 V C 2.812 178.874 176.094 -0.053 0.000 1.044 281 V CA 1.531 63.821 62.300 -0.018 0.000 1.036 281 V CB -0.735 31.110 31.823 0.037 0.000 0.664 281 V HN 0.651 nan 8.190 nan 0.000 0.453 282 V N -1.125 118.721 119.914 -0.113 0.000 2.667 282 V HA -0.009 4.114 4.120 0.005 0.000 0.252 282 V C 2.396 178.386 176.094 -0.174 0.000 1.065 282 V CA 1.569 63.773 62.300 -0.160 0.000 1.083 282 V CB -1.185 30.439 31.823 -0.333 0.000 0.692 282 V HN 0.361 nan 8.190 nan 0.000 0.468 283 A N 2.206 124.937 122.820 -0.148 0.000 1.872 283 A HA -0.122 4.201 4.320 0.005 0.000 0.214 283 A C 2.535 180.060 177.584 -0.099 0.000 1.187 283 A CA 2.594 54.568 52.037 -0.106 0.000 0.614 283 A CB -1.303 17.663 19.000 -0.057 0.000 0.826 283 A HN 0.716 nan 8.150 nan 0.000 0.442 284 T N -1.694 112.803 114.554 -0.095 0.000 2.746 284 T HA 0.023 4.377 4.350 0.005 0.000 0.267 284 T C 1.984 176.590 174.700 -0.157 0.000 1.039 284 T CA 1.744 63.785 62.100 -0.098 0.000 1.142 284 T CB -0.695 68.125 68.868 -0.080 0.000 0.866 284 T HN 0.558 nan 8.240 nan 0.000 0.444 285 A N 2.155 124.833 122.820 -0.237 0.000 1.877 285 A HA 0.271 4.594 4.320 0.005 0.000 0.216 285 A C 2.860 180.199 177.584 -0.409 0.000 1.186 285 A CA 2.107 53.863 52.037 -0.469 0.000 0.620 285 A CB -1.481 16.992 19.000 -0.879 0.000 0.822 285 A HN 0.770 nan 8.150 nan 0.000 0.443 286 A N -1.132 121.520 122.820 -0.280 0.000 1.902 286 A HA -0.081 4.243 4.320 0.005 0.000 0.217 286 A C 2.307 179.820 177.584 -0.119 0.000 1.181 286 A CA 2.311 54.237 52.037 -0.184 0.000 0.623 286 A CB -1.242 17.688 19.000 -0.117 0.000 0.818 286 A HN 0.441 nan 8.150 nan 0.000 0.443 287 T N -0.736 113.760 114.554 -0.096 0.000 2.777 287 T HA -0.110 4.243 4.350 0.005 0.000 0.266 287 T C 2.279 176.954 174.700 -0.041 0.000 1.040 287 T CA 1.624 63.696 62.100 -0.047 0.000 1.141 287 T CB -0.291 68.557 68.868 -0.034 0.000 0.868 287 T HN 0.519 nan 8.240 nan 0.000 0.444 288 S N 0.665 116.316 115.700 -0.082 0.000 2.355 288 S HA -0.031 4.442 4.470 0.005 0.000 0.222 288 S C 2.061 176.626 174.600 -0.059 0.000 1.031 288 S CA 0.804 58.966 58.200 -0.062 0.000 0.993 288 S CB -0.496 62.648 63.200 -0.093 0.000 0.859 288 S HN 0.442 nan 8.310 nan 0.000 0.453 289 I N 1.177 121.662 120.570 -0.141 0.000 2.163 289 I HA -0.211 3.962 4.170 0.005 0.000 0.243 289 I C 2.839 178.975 176.117 0.031 0.000 1.085 289 I CA 1.404 62.608 61.300 -0.161 0.000 1.347 289 I CB -0.315 37.523 38.000 -0.270 0.000 1.044 289 I HN 0.261 nan 8.210 nan 0.000 0.408 290 R N 0.688 121.209 120.500 0.035 0.000 2.081 290 R HA -0.146 4.197 4.340 0.005 0.000 0.235 290 R C 2.291 178.680 176.300 0.148 0.000 1.131 290 R CA 1.208 57.368 56.100 0.099 0.000 0.960 290 R CB -0.240 30.108 30.300 0.080 0.000 0.856 290 R HN 0.369 nan 8.270 nan 0.000 0.436 291 K N 0.652 121.127 120.400 0.125 0.000 2.097 291 K HA -0.084 4.240 4.320 0.005 0.000 0.205 291 K C 2.063 178.758 176.600 0.158 0.000 1.050 291 K CA 0.982 57.363 56.287 0.156 0.000 0.938 291 K CB -0.116 32.446 32.500 0.103 0.000 0.718 291 K HN 0.166 nan 8.250 nan 0.000 0.442 292 L N 0.681 121.999 121.223 0.158 0.000 2.265 292 L HA -0.140 4.203 4.340 0.005 0.000 0.215 292 L C 2.360 179.365 176.870 0.225 0.000 1.117 292 L CA 0.855 55.834 54.840 0.233 0.000 0.782 292 L CB -0.338 41.886 42.059 0.275 0.000 0.914 292 L HN 0.256 nan 8.230 nan 0.000 0.441 293 M N -1.170 118.475 119.600 0.076 0.000 2.279 293 M HA -0.167 4.317 4.480 0.005 0.000 0.264 293 M C 1.014 177.014 176.300 -0.500 0.000 1.062 293 M CA 1.383 56.472 55.300 -0.352 0.000 1.099 293 M CB -0.190 32.059 32.600 -0.585 0.000 1.394 293 M HN 0.322 nan 8.290 nan 0.000 0.426 294 H N -1.851 117.255 119.070 0.061 0.000 2.567 294 H HA 0.387 4.946 4.556 0.005 0.000 0.267 294 H C 0.243 175.604 175.328 0.055 0.000 1.148 294 H CA -0.052 56.021 56.048 0.041 0.000 1.031 294 H CB 0.216 29.997 29.762 0.033 0.000 1.691 294 H HN 0.178 nan 8.280 nan 0.000 0.588 295 A N 1.341 124.246 122.820 0.142 0.000 3.105 295 A HA 0.340 4.663 4.320 0.005 0.000 0.272 295 A C 2.034 179.690 177.584 0.121 0.000 1.466 295 A CA 0.239 52.357 52.037 0.134 0.000 1.101 295 A CB -0.818 18.268 19.000 0.144 0.000 1.065 295 A HN 0.420 nan 8.150 nan 0.000 0.643 296 G N 0.236 109.099 108.800 0.104 0.000 2.442 296 G HA2 -0.247 3.716 3.960 0.005 0.000 0.219 296 G HA3 -0.247 3.716 3.960 0.005 0.000 0.219 296 G C 1.022 175.981 174.900 0.097 0.000 1.141 296 G CA 1.192 46.346 45.100 0.090 0.000 0.763 296 G HN 0.527 nan 8.290 nan 0.000 0.554 297 D N 0.769 121.222 120.400 0.087 0.000 2.084 297 D HA -0.054 4.589 4.640 0.005 0.000 0.194 297 D C 2.500 178.865 176.300 0.108 0.000 0.990 297 D CA 0.952 55.003 54.000 0.084 0.000 0.826 297 D CB -0.189 40.644 40.800 0.056 0.000 0.971 297 D HN 0.281 nan 8.370 nan 0.000 0.453 298 K N 0.541 121.001 120.400 0.101 0.000 2.032 298 K HA -0.140 4.183 4.320 0.005 0.000 0.209 298 K C 2.213 178.884 176.600 0.119 0.000 1.048 298 K CA 0.906 57.257 56.287 0.108 0.000 0.927 298 K CB -0.038 32.519 32.500 0.094 0.000 0.712 298 K HN -0.004 nan 8.250 nan 0.000 0.441 299 R N 0.932 121.515 120.500 0.138 0.000 2.083 299 R HA -0.172 4.171 4.340 0.005 0.000 0.237 299 R C 2.238 178.675 176.300 0.228 0.000 1.137 299 R CA 1.672 57.879 56.100 0.178 0.000 0.951 299 R CB -0.336 30.104 30.300 0.234 0.000 0.851 299 R HN 0.212 nan 8.270 nan 0.000 0.434 300 A N -0.158 122.783 122.820 0.202 0.000 1.902 300 A HA -0.229 4.094 4.320 0.005 0.000 0.217 300 A C 2.006 179.700 177.584 0.184 0.000 1.181 300 A CA 1.890 54.043 52.037 0.194 0.000 0.623 300 A CB -0.838 18.242 19.000 0.133 0.000 0.818 300 A HN 0.642 nan 8.150 nan 0.000 0.443 301 H N -1.139 117.978 119.070 0.079 0.000 2.428 301 H HA 0.006 4.565 4.556 0.005 0.000 0.296 301 H C 1.754 177.097 175.328 0.025 0.000 1.062 301 H CA 1.371 57.452 56.048 0.055 0.000 1.350 301 H CB -0.095 29.692 29.762 0.042 0.000 1.403 301 H HN 0.333 nan 8.280 nan 0.000 0.533 302 L N -0.568 120.654 121.223 -0.002 0.000 2.012 302 L HA -0.153 4.190 4.340 0.005 0.000 0.210 302 L C 1.712 178.414 176.870 -0.279 0.000 1.073 302 L CA 1.790 56.506 54.840 -0.208 0.000 0.748 302 L CB -0.866 40.935 42.059 -0.429 0.000 0.891 302 L HN 0.379 nan 8.230 nan 0.000 0.431 303 W N 0.251 121.475 121.300 -0.128 0.000 2.381 303 W HA -0.164 4.500 4.660 0.006 0.000 0.301 303 W C 2.772 179.225 176.519 -0.110 0.000 1.205 303 W CA 1.595 58.871 57.345 -0.115 0.000 1.285 303 W CB -0.220 29.179 29.460 -0.102 0.000 1.133 303 W HN 0.115 nan 8.180 nan 0.000 0.521 304 K N 0.481 120.929 120.400 0.081 0.000 2.032 304 K HA -0.247 4.077 4.320 0.005 0.000 0.209 304 K C 1.723 178.267 176.600 -0.093 0.000 1.048 304 K CA 1.889 58.156 56.287 -0.034 0.000 0.927 304 K CB -0.389 32.032 32.500 -0.131 0.000 0.712 304 K HN 0.063 nan 8.250 nan 0.000 0.441 305 N N 0.497 119.083 118.700 -0.191 0.000 2.069 305 N HA -0.125 4.618 4.740 0.005 0.000 0.191 305 N C 1.870 177.346 175.510 -0.056 0.000 1.031 305 N CA 1.708 54.677 53.050 -0.136 0.000 0.852 305 N CB -0.526 37.895 38.487 -0.111 0.000 1.018 305 N HN 0.147 nan 8.380 nan 0.000 0.423 306 S N 0.807 116.474 115.700 -0.054 0.000 2.368 306 S HA -0.032 4.441 4.470 0.005 0.000 0.225 306 S C 1.938 176.582 174.600 0.073 0.000 1.030 306 S CA 0.865 59.058 58.200 -0.011 0.000 0.999 306 S CB -0.079 63.062 63.200 -0.099 0.000 0.844 306 S HN 0.338 nan 8.310 nan 0.000 0.459 307 R N 0.724 121.281 120.500 0.095 0.000 2.092 307 R HA 0.017 4.360 4.340 0.005 0.000 0.231 307 R C 2.562 178.910 176.300 0.079 0.000 1.119 307 R CA 1.200 57.358 56.100 0.096 0.000 0.970 307 R CB -0.187 30.168 30.300 0.092 0.000 0.864 307 R HN 0.136 nan 8.270 nan 0.000 0.440 308 R N 1.129 121.653 120.500 0.041 0.000 2.062 308 R HA -0.106 4.237 4.340 0.005 0.000 0.231 308 R C 1.980 178.294 176.300 0.024 0.000 1.136 308 R CA 1.349 57.465 56.100 0.025 0.000 0.948 308 R CB -0.876 29.422 30.300 -0.002 0.000 0.845 308 R HN 0.162 nan 8.270 nan 0.000 0.430 309 L N 0.500 121.727 121.223 0.006 0.000 2.046 309 L HA -0.175 4.168 4.340 0.005 0.000 0.208 309 L C 2.391 179.243 176.870 -0.031 0.000 1.077 309 L CA 2.176 56.993 54.840 -0.038 0.000 0.747 309 L CB -0.958 41.060 42.059 -0.070 0.000 0.896 309 L HN 0.435 nan 8.230 nan 0.000 0.432 310 H N -0.764 118.277 119.070 -0.049 0.000 2.321 310 H HA -0.180 4.379 4.556 0.005 0.000 0.300 310 H C 2.092 177.411 175.328 -0.015 0.000 1.087 310 H CA 2.045 58.075 56.048 -0.030 0.000 1.319 310 H CB 0.032 29.805 29.762 0.018 0.000 1.379 310 H HN 0.473 nan 8.280 nan 0.000 0.501 311 Q N 0.643 120.572 119.800 0.214 0.000 2.050 311 Q HA -0.089 4.255 4.340 0.005 0.000 0.202 311 Q C 2.443 178.479 176.000 0.059 0.000 0.980 311 Q CA 1.617 57.507 55.803 0.145 0.000 0.840 311 Q CB -0.613 28.188 28.738 0.104 0.000 0.898 311 Q HN 0.581 nan 8.270 nan 0.000 0.424 312 G N 1.285 110.102 108.800 0.028 0.000 2.418 312 G HA2 -0.216 3.748 3.960 0.005 0.000 0.217 312 G HA3 -0.216 3.748 3.960 0.005 0.000 0.217 312 G C 1.628 176.530 174.900 0.003 0.000 1.158 312 G CA 0.788 45.895 45.100 0.012 0.000 0.771 312 G HN 0.340 nan 8.290 nan 0.000 0.545 313 L N 0.711 121.894 121.223 -0.068 0.000 2.046 313 L HA -0.089 4.254 4.340 0.005 0.000 0.208 313 L C 3.171 180.069 176.870 0.046 0.000 1.077 313 L CA 1.726 56.526 54.840 -0.066 0.000 0.747 313 L CB -0.388 41.465 42.059 -0.343 0.000 0.896 313 L HN 0.351 nan 8.230 nan 0.000 0.432 314 R N -0.359 120.122 120.500 -0.031 0.000 2.092 314 R HA -0.179 4.165 4.340 0.005 0.000 0.231 314 R C 1.736 178.054 176.300 0.030 0.000 1.119 314 R CA 1.757 57.858 56.100 0.003 0.000 0.970 314 R CB -0.649 29.645 30.300 -0.011 0.000 0.864 314 R HN 0.159 nan 8.270 nan 0.000 0.440 315 D N 1.571 121.992 120.400 0.034 0.000 2.178 315 D HA -0.145 4.498 4.640 0.005 0.000 0.201 315 D C 1.972 178.285 176.300 0.022 0.000 0.980 315 D CA 1.641 55.659 54.000 0.031 0.000 0.842 315 D CB 0.027 40.847 40.800 0.034 0.000 0.948 315 D HN 0.535 nan 8.370 nan 0.000 0.472 316 M N -3.470 116.149 119.600 0.032 0.000 2.561 316 M HA 0.324 4.807 4.480 0.005 0.000 0.238 316 M C 1.167 177.427 176.300 -0.066 0.000 1.131 316 M CA 1.053 56.358 55.300 0.009 0.000 1.046 316 M CB 0.948 33.581 32.600 0.055 0.000 1.532 316 M HN -0.001 nan 8.290 nan 0.000 0.497 317 G N -0.036 108.728 108.800 -0.061 0.000 2.227 317 G HA2 -0.177 3.786 3.960 0.005 0.000 0.168 317 G HA3 -0.177 3.786 3.960 0.005 0.000 0.168 317 G C -0.500 174.311 174.900 -0.148 0.000 1.006 317 G CA -0.624 44.406 45.100 -0.118 0.000 0.684 317 G HN 0.474 nan 8.290 nan 0.000 0.489 318 Y N 1.696 121.980 120.300 -0.027 0.000 2.411 318 Y HA 0.531 5.084 4.550 0.006 0.000 0.333 318 Y C 0.864 176.737 175.900 -0.046 0.000 1.186 318 Y CA -0.045 58.033 58.100 -0.036 0.000 1.381 318 Y CB 0.755 39.164 38.460 -0.084 0.000 1.273 318 Y HN -0.157 nan 8.280 nan 0.000 0.546 319 K N 4.626 125.121 120.400 0.158 0.000 2.211 319 K HA 0.454 4.777 4.320 0.005 0.000 0.275 319 K C -0.828 175.807 176.600 0.059 0.000 1.024 319 K CA -0.259 56.078 56.287 0.083 0.000 0.887 319 K CB 0.960 33.506 32.500 0.076 0.000 1.084 319 K HN 0.606 nan 8.250 nan 0.000 0.463 320 L N 0.041 121.269 121.223 0.010 0.000 2.322 320 L HA 0.427 4.770 4.340 0.005 0.000 0.269 320 L C 1.649 178.543 176.870 0.040 0.000 1.012 320 L CA -0.851 53.971 54.840 -0.030 0.000 0.815 320 L CB 1.588 43.530 42.059 -0.195 0.000 1.295 320 L HN 0.762 nan 8.230 nan 0.000 0.438 321 G N 0.007 108.842 108.800 0.060 0.000 2.559 321 G HA2 -0.041 3.922 3.960 0.005 0.000 0.216 321 G HA3 -0.041 3.922 3.960 0.005 0.000 0.216 321 G C 0.491 175.475 174.900 0.141 0.000 1.126 321 G CA 0.815 45.973 45.100 0.096 0.000 0.778 321 G HN 0.631 nan 8.290 nan 0.000 0.543 322 T N -3.578 111.091 114.554 0.193 0.000 2.909 322 T HA 0.498 4.851 4.350 0.005 0.000 0.299 322 T C 0.359 175.248 174.700 0.314 0.000 1.073 322 T CA -0.733 61.514 62.100 0.244 0.000 0.999 322 T CB 2.462 71.492 68.868 0.269 0.000 1.098 322 T HN -0.132 nan 8.240 nan 0.000 0.477 323 E N 1.347 121.672 120.200 0.208 0.000 2.208 323 E HA 0.052 4.405 4.350 0.005 0.000 0.193 323 E C 1.194 177.902 176.600 0.180 0.000 0.988 323 E CA 1.204 57.721 56.400 0.194 0.000 0.828 323 E CB 0.008 29.775 29.700 0.112 0.000 0.763 323 E HN 0.923 nan 8.360 nan 0.000 0.478 324 T N -3.180 111.368 114.554 -0.011 0.000 2.883 324 T HA 0.662 5.016 4.350 0.005 0.000 0.296 324 T C -0.450 173.894 174.700 -0.593 0.000 1.117 324 T CA -0.730 61.153 62.100 -0.362 0.000 1.006 324 T CB 2.133 70.922 68.868 -0.131 0.000 1.191 324 T HN -0.010 nan 8.240 nan 0.000 0.508 325 A N 1.273 123.672 122.820 -0.702 0.000 2.473 325 A HA 0.291 4.615 4.320 0.005 0.000 0.282 325 A C 1.022 178.690 177.584 0.139 0.000 1.163 325 A CA -0.321 51.594 52.037 -0.204 0.000 0.827 325 A CB -0.422 18.571 19.000 -0.012 0.000 1.098 325 A HN 0.870 nan 8.150 nan 0.000 0.515 326 Q N 1.313 121.242 119.800 0.215 0.000 2.384 326 Q HA 0.103 4.446 4.340 0.005 0.000 0.207 326 Q C 0.620 176.969 176.000 0.580 0.000 0.904 326 Q CA 0.784 56.790 55.803 0.338 0.000 0.933 326 Q CB 0.264 29.143 28.738 0.235 0.000 1.077 326 Q HN 0.962 nan 8.270 nan 0.000 0.522 327 S N -2.120 113.833 115.700 0.423 0.000 2.800 327 S HA 0.557 5.031 4.470 0.005 0.000 0.293 327 S C -0.158 174.410 174.600 -0.053 0.000 1.209 327 S CA -0.349 58.040 58.200 0.315 0.000 0.884 327 S CB 0.705 64.126 63.200 0.368 0.000 1.244 327 S HN -0.033 nan 8.310 nan 0.000 0.540 328 A N -0.168 122.584 122.820 -0.113 0.000 2.251 328 A HA 0.502 4.825 4.320 0.005 0.000 0.209 328 A C 0.420 178.101 177.584 0.160 0.000 1.187 328 A CA -0.006 51.945 52.037 -0.144 0.000 0.823 328 A CB -0.831 17.940 19.000 -0.382 0.000 0.846 328 A HN 0.616 nan 8.150 nan 0.000 0.486 329 I N 0.768 121.461 120.570 0.206 0.000 2.359 329 I HA 0.385 4.558 4.170 0.005 0.000 0.294 329 I C -0.764 175.457 176.117 0.173 0.000 0.987 329 I CA -0.390 61.049 61.300 0.232 0.000 1.225 329 I CB 1.645 39.784 38.000 0.232 0.000 1.366 329 I HN 0.063 nan 8.210 nan 0.000 0.466 330 I N 5.798 126.448 120.570 0.133 0.000 2.447 330 I HA 0.504 4.678 4.170 0.005 0.000 0.287 330 I C -0.165 175.975 176.117 0.039 0.000 1.023 330 I CA -0.609 60.743 61.300 0.088 0.000 1.083 330 I CB 1.937 39.950 38.000 0.023 0.000 1.245 330 I HN 0.553 nan 8.210 nan 0.000 0.434 331 A N 6.652 129.497 122.820 0.041 0.000 2.260 331 A HA 0.699 5.023 4.320 0.005 0.000 0.314 331 A C -0.500 177.078 177.584 -0.011 0.000 1.257 331 A CA -0.473 51.582 52.037 0.029 0.000 0.871 331 A CB 0.960 19.995 19.000 0.057 0.000 1.166 331 A HN 0.459 nan 8.150 nan 0.000 0.522 332 V N 4.636 124.537 119.914 -0.022 0.000 2.407 332 V HA 0.255 4.378 4.120 0.005 0.000 0.278 332 V C 0.071 176.204 176.094 0.064 0.000 1.037 332 V CA -0.068 62.220 62.300 -0.020 0.000 0.900 332 V CB 0.967 32.734 31.823 -0.094 0.000 0.983 332 V HN 0.723 nan 8.190 nan 0.000 0.459 333 I N 6.501 127.124 120.570 0.088 0.000 2.331 333 I HA 0.441 4.615 4.170 0.005 0.000 0.292 333 I C -0.354 175.853 176.117 0.150 0.000 0.998 333 I CA -0.112 61.252 61.300 0.106 0.000 1.267 333 I CB 1.040 39.089 38.000 0.081 0.000 1.386 333 I HN 0.374 nan 8.210 nan 0.000 0.476 334 L N 4.784 126.117 121.223 0.183 0.000 2.354 334 L HA 0.431 4.774 4.340 0.005 0.000 0.264 334 L C 0.714 177.755 176.870 0.285 0.000 1.008 334 L CA -0.375 54.589 54.840 0.207 0.000 0.819 334 L CB 2.166 44.341 42.059 0.194 0.000 1.339 334 L HN 0.462 nan 8.230 nan 0.000 0.420 335 T N -1.562 113.129 114.554 0.229 0.000 3.044 335 T HA 0.112 4.465 4.350 0.005 0.000 0.260 335 T C -0.524 174.326 174.700 0.250 0.000 1.019 335 T CA 0.091 62.351 62.100 0.265 0.000 0.921 335 T CB -0.072 68.883 68.868 0.146 0.000 1.053 335 T HN 0.611 nan 8.240 nan 0.000 0.533 336 D N 0.339 120.764 120.400 0.042 0.000 2.629 336 D HA 0.335 4.978 4.640 0.005 0.000 0.250 336 D C 0.994 176.934 176.300 -0.600 0.000 1.126 336 D CA -0.509 53.379 54.000 -0.188 0.000 0.852 336 D CB 1.422 42.172 40.800 -0.084 0.000 1.335 336 D HN -0.014 nan 8.370 nan 0.000 0.518 337 M N 3.610 122.612 119.600 -0.996 0.000 2.086 337 M HA -0.106 4.377 4.480 0.005 0.000 0.261 337 M C 1.617 177.658 176.300 -0.431 0.000 1.067 337 M CA 1.992 56.648 55.300 -1.074 0.000 1.116 337 M CB -0.031 32.127 32.600 -0.737 0.000 1.348 337 M HN 0.556 nan 8.290 nan 0.000 0.407 338 A N -0.170 122.494 122.820 -0.260 0.000 1.908 338 A HA -0.278 4.045 4.320 0.005 0.000 0.218 338 A C 1.971 179.503 177.584 -0.087 0.000 1.181 338 A CA 2.107 54.069 52.037 -0.125 0.000 0.627 338 A CB -0.942 18.010 19.000 -0.081 0.000 0.818 338 A HN 0.735 nan 8.150 nan 0.000 0.445 339 Q N -0.812 118.929 119.800 -0.098 0.000 2.079 339 Q HA -0.063 4.280 4.340 0.005 0.000 0.200 339 Q C 2.215 178.209 176.000 -0.009 0.000 0.974 339 Q CA 1.481 57.262 55.803 -0.037 0.000 0.840 339 Q CB -0.349 28.376 28.738 -0.022 0.000 0.898 339 Q HN 0.625 nan 8.270 nan 0.000 0.430 340 A N 0.151 122.932 122.820 -0.065 0.000 1.902 340 A HA -0.172 4.152 4.320 0.005 0.000 0.217 340 A C 2.179 179.796 177.584 0.054 0.000 1.181 340 A CA 1.808 53.844 52.037 -0.001 0.000 0.623 340 A CB -1.083 17.884 19.000 -0.056 0.000 0.818 340 A HN 0.453 nan 8.150 nan 0.000 0.443 341 V N -2.515 117.408 119.914 0.015 0.000 2.379 341 V HA 0.019 4.142 4.120 0.005 0.000 0.245 341 V C 2.520 178.711 176.094 0.163 0.000 1.044 341 V CA 1.761 64.129 62.300 0.113 0.000 1.036 341 V CB -1.412 30.446 31.823 0.060 0.000 0.664 341 V HN 0.512 nan 8.190 nan 0.000 0.453 342 A N 0.624 123.490 122.820 0.077 0.000 1.902 342 A HA -0.125 4.198 4.320 0.005 0.000 0.217 342 A C 2.188 179.804 177.584 0.052 0.000 1.181 342 A CA 2.246 54.316 52.037 0.055 0.000 0.623 342 A CB -0.735 18.280 19.000 0.024 0.000 0.818 342 A HN 0.609 nan 8.150 nan 0.000 0.443 343 L N -1.703 119.566 121.223 0.077 0.000 2.027 343 L HA -0.071 4.273 4.340 0.005 0.000 0.206 343 L C 2.172 179.063 176.870 0.035 0.000 1.074 343 L CA 2.246 57.123 54.840 0.062 0.000 0.745 343 L CB -0.914 41.218 42.059 0.121 0.000 0.898 343 L HN 0.649 nan 8.230 nan 0.000 0.433 344 W N 0.471 121.725 121.300 -0.076 0.000 2.335 344 W HA -0.276 4.387 4.660 0.005 0.000 0.311 344 W C 2.724 179.183 176.519 -0.100 0.000 1.213 344 W CA 2.311 59.590 57.345 -0.110 0.000 1.274 344 W CB -0.418 28.989 29.460 -0.088 0.000 1.148 344 W HN 0.364 nan 8.180 nan 0.000 0.498 345 Q N -0.354 119.394 119.800 -0.087 0.000 2.084 345 Q HA -0.098 4.245 4.340 0.005 0.000 0.202 345 Q C 2.408 178.239 176.000 -0.281 0.000 0.978 345 Q CA 2.107 57.725 55.803 -0.308 0.000 0.844 345 Q CB -0.851 27.872 28.738 -0.024 0.000 0.898 345 Q HN 0.376 nan 8.270 nan 0.000 0.426 346 G N 0.971 109.673 108.800 -0.163 0.000 2.446 346 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 346 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 346 G C 1.370 176.142 174.900 -0.212 0.000 1.168 346 G CA 0.866 45.878 45.100 -0.147 0.000 0.771 346 G HN 0.315 nan 8.290 nan 0.000 0.551 347 L N -0.518 120.533 121.223 -0.286 0.000 2.017 347 L HA -0.053 4.290 4.340 0.005 0.000 0.208 347 L C 2.738 179.403 176.870 -0.342 0.000 1.073 347 L CA 0.572 55.199 54.840 -0.354 0.000 0.745 347 L CB -0.455 41.315 42.059 -0.481 0.000 0.894 347 L HN 0.206 nan 8.230 nan 0.000 0.432 348 L N 0.023 120.970 121.223 -0.460 0.000 2.017 348 L HA -0.223 4.120 4.340 0.005 0.000 0.208 348 L C 2.419 179.134 176.870 -0.259 0.000 1.073 348 L CA 1.821 56.409 54.840 -0.420 0.000 0.745 348 L CB -0.418 41.223 42.059 -0.697 0.000 0.894 348 L HN 0.208 nan 8.230 nan 0.000 0.432 349 E N -0.956 119.100 120.200 -0.240 0.000 2.204 349 E HA -0.119 4.234 4.350 0.005 0.000 0.194 349 E C 1.942 178.469 176.600 -0.121 0.000 0.989 349 E CA 0.805 57.113 56.400 -0.154 0.000 0.824 349 E CB -0.196 29.425 29.700 -0.131 0.000 0.756 349 E HN 0.605 nan 8.360 nan 0.000 0.477 350 A N 0.237 122.976 122.820 -0.136 0.000 2.208 350 A HA 0.257 4.580 4.320 0.005 0.000 0.209 350 A C 1.552 179.079 177.584 -0.095 0.000 1.161 350 A CA 0.782 52.755 52.037 -0.107 0.000 0.782 350 A CB -0.019 18.913 19.000 -0.114 0.000 0.816 350 A HN 0.297 nan 8.150 nan 0.000 0.477 351 G N -1.746 106.990 108.800 -0.106 0.000 2.145 351 G HA2 -0.012 3.951 3.960 0.005 0.000 0.176 351 G HA3 -0.012 3.951 3.960 0.005 0.000 0.176 351 G C -0.432 174.428 174.900 -0.067 0.000 1.013 351 G CA 0.113 45.169 45.100 -0.074 0.000 0.689 351 G HN 0.998 nan 8.290 nan 0.000 0.506 352 L N 0.490 121.646 121.223 -0.111 0.000 2.409 352 L HA 0.801 5.144 4.340 0.005 0.000 0.272 352 L C -0.780 176.029 176.870 -0.102 0.000 0.980 352 L CA -1.828 52.953 54.840 -0.098 0.000 0.826 352 L CB 1.466 43.417 42.059 -0.179 0.000 1.268 352 L HN 0.266 nan 8.230 nan 0.000 0.407 353 Y N 6.018 126.258 120.300 -0.100 0.000 2.335 353 Y HA 0.672 5.227 4.550 0.008 0.000 0.339 353 Y C -0.651 175.261 175.900 0.021 0.000 0.987 353 Y CA -0.478 57.583 58.100 -0.065 0.000 1.140 353 Y CB 1.233 39.680 38.460 -0.021 0.000 1.173 353 Y HN 0.519 nan 8.280 nan 0.000 0.486 354 V N 3.151 122.651 119.914 -0.689 0.000 3.074 354 V HA 0.629 4.752 4.120 0.005 0.000 0.314 354 V C -0.832 174.894 176.094 -0.613 0.000 1.117 354 V CA -1.220 60.801 62.300 -0.464 0.000 1.014 354 V CB 1.954 33.731 31.823 -0.077 0.000 1.057 354 V HN 0.793 nan 8.190 nan 0.000 0.438 355 N N 1.540 120.062 118.700 -0.297 0.000 2.493 355 N HA 0.641 5.384 4.740 0.005 0.000 0.275 355 N C -0.069 175.353 175.510 -0.148 0.000 1.186 355 N CA 0.209 53.148 53.050 -0.184 0.000 0.978 355 N CB 1.632 40.083 38.487 -0.061 0.000 1.184 355 N HN 1.135 nan 8.380 nan 0.000 0.487 356 T N -2.835 111.580 114.554 -0.232 0.000 2.916 356 T HA 0.867 5.221 4.350 0.005 0.000 0.292 356 T C -0.848 173.765 174.700 -0.144 0.000 1.055 356 T CA -0.915 61.050 62.100 -0.225 0.000 1.009 356 T CB 1.899 70.493 68.868 -0.457 0.000 1.118 356 T HN 0.506 nan 8.240 nan 0.000 0.497 357 A N 1.394 124.172 122.820 -0.071 0.000 2.498 357 A HA 0.929 5.252 4.320 0.005 0.000 0.298 357 A C -0.565 177.013 177.584 -0.009 0.000 1.075 357 A CA -1.051 50.961 52.037 -0.041 0.000 0.714 357 A CB 1.775 20.762 19.000 -0.022 0.000 1.299 357 A HN 1.013 nan 8.150 nan 0.000 0.407 358 R N 0.577 121.065 120.500 -0.020 0.000 2.739 358 R HA 0.604 4.947 4.340 0.005 0.000 0.271 358 R C -3.103 173.149 176.300 -0.079 0.000 1.010 358 R CA -1.828 54.272 56.100 0.001 0.000 0.897 358 R CB 2.555 32.897 30.300 0.069 0.000 1.236 358 R HN 0.462 nan 8.270 nan 0.000 0.466 359 P HA 0.104 nan 4.420 nan 0.000 0.271 359 P C -2.074 175.204 177.300 -0.036 0.000 1.218 359 P CA -0.798 62.231 63.100 -0.118 0.000 0.780 359 P CB 0.480 32.084 31.700 -0.161 0.000 0.901 360 P HA 0.126 nan 4.420 nan 0.000 0.257 360 P C 0.740 178.003 177.300 -0.062 0.000 1.281 360 P CA 0.243 63.310 63.100 -0.054 0.000 0.826 360 P CB -0.002 31.675 31.700 -0.038 0.000 1.237 361 A N 0.717 123.505 122.820 -0.053 0.000 1.898 361 A HA -0.011 4.312 4.320 0.005 0.000 0.216 361 A C 1.443 178.979 177.584 -0.080 0.000 1.181 361 A CA 1.656 53.660 52.037 -0.055 0.000 0.620 361 A CB -1.343 17.638 19.000 -0.032 0.000 0.819 361 A HN 0.410 nan 8.150 nan 0.000 0.442 362 T N -3.094 111.398 114.554 -0.102 0.000 2.912 362 T HA 0.580 4.933 4.350 0.005 0.000 0.280 362 T C -2.984 171.629 174.700 -0.146 0.000 0.989 362 T CA -2.275 59.747 62.100 -0.129 0.000 0.995 362 T CB 1.180 69.955 68.868 -0.155 0.000 1.077 362 T HN -0.004 nan 8.240 nan 0.000 0.531 363 P HA 0.380 nan 4.420 nan 0.000 0.274 363 P C -0.406 176.791 177.300 -0.171 0.000 1.231 363 P CA -0.465 62.557 63.100 -0.129 0.000 0.790 363 P CB 0.014 31.654 31.700 -0.101 0.000 0.951 364 A N 2.171 124.910 122.820 -0.134 0.000 2.587 364 A HA 0.342 4.665 4.320 0.005 0.000 0.235 364 A C 1.525 179.007 177.584 -0.170 0.000 1.044 364 A CA 0.921 52.873 52.037 -0.141 0.000 0.754 364 A CB -1.624 17.333 19.000 -0.072 0.000 0.968 364 A HN 0.934 nan 8.150 nan 0.000 0.509 365 G N 0.780 109.435 108.800 -0.242 0.000 2.148 365 G HA2 -0.232 3.732 3.960 0.005 0.000 0.254 365 G HA3 -0.232 3.732 3.960 0.005 0.000 0.254 365 G C 0.051 174.777 174.900 -0.291 0.000 0.981 365 G CA 0.701 45.700 45.100 -0.168 0.000 0.670 365 G HN 1.161 nan 8.290 nan 0.000 0.528 366 M N 0.002 119.247 119.600 -0.592 0.000 2.253 366 M HA 0.738 5.221 4.480 0.005 0.000 0.314 366 M C -1.273 174.626 176.300 -0.669 0.000 1.019 366 M CA -0.843 54.210 55.300 -0.411 0.000 0.932 366 M CB 1.028 33.508 32.600 -0.200 0.000 1.606 366 M HN 0.034 nan 8.290 nan 0.000 0.430 367 F N 5.258 125.213 119.950 0.008 0.000 2.518 367 F HA 0.600 5.130 4.527 0.005 0.000 0.323 367 F C -0.874 174.931 175.800 0.008 0.000 1.129 367 F CA -0.724 57.276 58.000 0.000 0.000 0.920 367 F CB 1.325 40.327 39.000 0.004 0.000 1.160 367 F HN 0.322 nan 8.300 nan 0.000 0.440 368 L N 4.253 125.554 121.223 0.130 0.000 2.346 368 L HA 0.605 4.948 4.340 0.005 0.000 0.274 368 L C -0.792 176.117 176.870 0.065 0.000 1.007 368 L CA -0.932 53.957 54.840 0.081 0.000 0.818 368 L CB 2.123 44.205 42.059 0.037 0.000 1.284 368 L HN 0.502 nan 8.230 nan 0.000 0.424 369 L N 3.094 124.362 121.223 0.075 0.000 2.296 369 L HA 0.539 4.882 4.340 0.005 0.000 0.286 369 L C -0.265 176.640 176.870 0.057 0.000 1.023 369 L CA -0.558 54.326 54.840 0.073 0.000 0.812 369 L CB 1.507 43.651 42.059 0.142 0.000 1.223 369 L HN 0.573 nan 8.230 nan 0.000 0.421 370 R N 2.235 122.761 120.500 0.043 0.000 2.310 370 R HA 0.474 4.818 4.340 0.005 0.000 0.324 370 R C -1.166 175.173 176.300 0.066 0.000 0.955 370 R CA -0.527 55.608 56.100 0.058 0.000 0.830 370 R CB 1.583 31.926 30.300 0.072 0.000 1.154 370 R HN 0.589 nan 8.270 nan 0.000 0.458 371 C N 2.038 121.384 119.300 0.077 0.000 2.341 371 C HA 0.534 4.997 4.460 0.005 0.000 0.338 371 C C 0.267 175.338 174.990 0.135 0.000 1.257 371 C CA -0.763 58.308 59.018 0.088 0.000 1.883 371 C CB 0.951 28.717 27.740 0.042 0.000 2.334 371 C HN 0.828 nan 8.230 nan 0.000 0.524 372 S N 2.968 118.764 115.700 0.159 0.000 2.756 372 S HA 0.671 5.145 4.470 0.005 0.000 0.303 372 S C -0.867 173.877 174.600 0.240 0.000 1.135 372 S CA -0.627 57.721 58.200 0.247 0.000 1.066 372 S CB 0.358 63.723 63.200 0.275 0.000 1.008 372 S HN 0.516 nan 8.310 nan 0.000 0.482 373 L N 1.989 123.354 121.223 0.238 0.000 2.464 373 L HA 0.492 4.835 4.340 0.005 0.000 0.264 373 L C 0.437 177.462 176.870 0.257 0.000 1.199 373 L CA -0.309 54.684 54.840 0.254 0.000 0.818 373 L CB 0.628 42.749 42.059 0.103 0.000 1.102 373 L HN 0.915 nan 8.230 nan 0.000 0.473 374 C N 1.056 120.529 119.300 0.289 0.000 2.507 374 C HA 0.690 5.153 4.460 0.005 0.000 0.319 374 C C 1.510 176.529 174.990 0.049 0.000 1.208 374 C CA -0.358 58.673 59.018 0.021 0.000 1.619 374 C CB 0.896 28.441 27.740 -0.326 0.000 2.230 374 C HN 0.976 nan 8.230 nan 0.000 0.492 375 A N 2.565 125.399 122.820 0.024 0.000 2.024 375 A HA -0.102 4.221 4.320 0.005 0.000 0.220 375 A C 1.792 179.455 177.584 0.132 0.000 1.164 375 A CA 1.740 53.827 52.037 0.083 0.000 0.643 375 A CB -0.257 18.774 19.000 0.052 0.000 0.806 375 A HN 0.925 nan 8.150 nan 0.000 0.451 376 E N -0.305 119.907 120.200 0.021 0.000 2.479 376 E HA 0.021 4.375 4.350 0.005 0.000 0.193 376 E C -0.480 176.125 176.600 0.008 0.000 1.049 376 E CA -0.099 56.294 56.400 -0.011 0.000 0.870 376 E CB -0.269 29.401 29.700 -0.049 0.000 0.944 376 E HN 0.801 nan 8.360 nan 0.000 0.492 377 H N 1.340 120.476 119.070 0.109 0.000 3.046 377 H HA 0.015 4.574 4.556 0.006 0.000 0.303 377 H C 0.828 176.270 175.328 0.190 0.000 1.002 377 H CA -0.037 56.078 56.048 0.111 0.000 1.460 377 H CB 0.495 30.311 29.762 0.090 0.000 1.493 377 H HN -0.010 nan 8.280 nan 0.000 0.559 378 S N 2.446 118.300 115.700 0.257 0.000 2.603 378 S HA -0.015 4.458 4.470 0.005 0.000 0.268 378 S C 0.953 175.698 174.600 0.242 0.000 1.317 378 S CA -0.903 57.427 58.200 0.217 0.000 1.012 378 S CB 1.117 64.378 63.200 0.102 0.000 0.926 378 S HN 0.615 nan 8.310 nan 0.000 0.539 379 D N 1.392 121.937 120.400 0.242 0.000 2.149 379 D HA -0.137 4.506 4.640 0.005 0.000 0.194 379 D C 1.684 178.040 176.300 0.092 0.000 1.001 379 D CA 1.800 55.892 54.000 0.152 0.000 0.849 379 D CB -0.322 40.560 40.800 0.138 0.000 0.939 379 D HN 0.736 nan 8.370 nan 0.000 0.449 380 E N 0.573 120.823 120.200 0.084 0.000 2.106 380 E HA -0.102 4.251 4.350 0.005 0.000 0.192 380 E C 2.191 178.823 176.600 0.054 0.000 0.984 380 E CA 0.638 57.072 56.400 0.058 0.000 0.806 380 E CB -0.178 29.551 29.700 0.047 0.000 0.750 380 E HN 0.372 nan 8.360 nan 0.000 0.458 381 Q N -0.063 119.780 119.800 0.072 0.000 2.124 381 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 381 Q C 2.176 178.187 176.000 0.020 0.000 0.977 381 Q CA 1.365 57.206 55.803 0.063 0.000 0.850 381 Q CB -0.011 28.802 28.738 0.126 0.000 0.901 381 Q HN 0.172 nan 8.270 nan 0.000 0.429 382 V N 1.334 121.257 119.914 0.016 0.000 2.407 382 V HA -0.230 3.894 4.120 0.005 0.000 0.248 382 V C 2.069 178.166 176.094 0.006 0.000 1.055 382 V CA 1.620 63.907 62.300 -0.023 0.000 1.049 382 V CB -0.474 31.338 31.823 -0.019 0.000 0.662 382 V HN 0.315 nan 8.190 nan 0.000 0.455 383 E N 0.059 120.273 120.200 0.024 0.000 2.077 383 E HA -0.228 4.125 4.350 0.005 0.000 0.193 383 E C 2.262 178.883 176.600 0.036 0.000 0.989 383 E CA 1.217 57.636 56.400 0.031 0.000 0.800 383 E CB -0.304 29.416 29.700 0.032 0.000 0.746 383 E HN 0.689 nan 8.360 nan 0.000 0.452 384 Q N 0.282 120.101 119.800 0.032 0.000 2.050 384 Q HA -0.104 4.239 4.340 0.005 0.000 0.202 384 Q C 2.447 178.471 176.000 0.040 0.000 0.980 384 Q CA 1.058 56.879 55.803 0.030 0.000 0.840 384 Q CB -0.196 28.555 28.738 0.023 0.000 0.898 384 Q HN 0.273 nan 8.270 nan 0.000 0.424 385 I N 0.625 121.219 120.570 0.040 0.000 2.118 385 I HA -0.345 3.828 4.170 0.005 0.000 0.241 385 I C 2.203 178.433 176.117 0.189 0.000 1.070 385 I CA 1.270 62.621 61.300 0.085 0.000 1.327 385 I CB -0.277 37.752 38.000 0.048 0.000 1.034 385 I HN 0.222 nan 8.210 nan 0.000 0.405 386 L N 0.210 121.511 121.223 0.130 0.000 2.079 386 L HA -0.170 4.173 4.340 0.005 0.000 0.210 386 L C 2.639 179.605 176.870 0.160 0.000 1.081 386 L CA 1.596 56.522 54.840 0.143 0.000 0.752 386 L CB -1.077 41.022 42.059 0.066 0.000 0.896 386 L HN 0.350 nan 8.230 nan 0.000 0.433 387 G N -0.623 108.239 108.800 0.103 0.000 2.422 387 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 387 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 387 G C 1.625 176.571 174.900 0.077 0.000 1.146 387 G CA 0.644 45.791 45.100 0.079 0.000 0.769 387 G HN 0.203 nan 8.290 nan 0.000 0.547 388 M N -0.664 118.973 119.600 0.061 0.000 2.099 388 M HA 0.136 4.619 4.480 0.005 0.000 0.262 388 M C 2.308 178.601 176.300 -0.012 0.000 1.067 388 M CA 1.039 56.332 55.300 -0.012 0.000 1.124 388 M CB -0.320 32.230 32.600 -0.085 0.000 1.353 388 M HN 0.208 nan 8.290 nan 0.000 0.410 389 F N 0.652 120.612 119.950 0.016 0.000 2.126 389 F HA -0.260 4.270 4.527 0.006 0.000 0.299 389 F C 2.561 178.475 175.800 0.190 0.000 1.096 389 F CA 1.815 59.856 58.000 0.068 0.000 1.255 389 F CB -0.305 38.688 39.000 -0.011 0.000 0.997 389 F HN 0.248 nan 8.300 nan 0.000 0.479 390 E N -0.640 119.749 120.200 0.315 0.000 2.047 390 E HA -0.215 4.138 4.350 0.005 0.000 0.191 390 E C 2.430 179.102 176.600 0.121 0.000 0.987 390 E CA 1.293 57.815 56.400 0.204 0.000 0.799 390 E CB -0.214 29.566 29.700 0.133 0.000 0.752 390 E HN 0.251 nan 8.360 nan 0.000 0.449 391 S N -0.290 115.459 115.700 0.082 0.000 2.343 391 S HA -0.172 4.301 4.470 0.005 0.000 0.219 391 S C 2.038 176.657 174.600 0.032 0.000 1.033 391 S CA 1.437 59.660 58.200 0.038 0.000 1.014 391 S CB -0.335 62.872 63.200 0.013 0.000 0.915 391 S HN 0.426 nan 8.310 nan 0.000 0.435 392 A N 0.741 123.574 122.820 0.021 0.000 1.933 392 A HA 0.100 4.423 4.320 0.005 0.000 0.218 392 A C 2.328 179.951 177.584 0.065 0.000 1.175 392 A CA 1.867 53.907 52.037 0.005 0.000 0.628 392 A CB -1.584 17.373 19.000 -0.071 0.000 0.814 392 A HN 0.635 nan 8.150 nan 0.000 0.444 393 G N -0.626 108.266 108.800 0.153 0.000 2.422 393 G HA2 -0.229 3.734 3.960 0.005 0.000 0.218 393 G HA3 -0.229 3.734 3.960 0.005 0.000 0.218 393 G C 1.793 176.716 174.900 0.038 0.000 1.146 393 G CA 0.920 46.119 45.100 0.165 0.000 0.769 393 G HN 0.569 nan 8.290 nan 0.000 0.547 394 R N 0.297 120.812 120.500 0.026 0.000 2.073 394 R HA 0.129 4.472 4.340 0.005 0.000 0.229 394 R C 3.025 179.327 176.300 0.004 0.000 1.120 394 R CA 0.932 57.032 56.100 0.001 0.000 0.967 394 R CB -0.323 29.979 30.300 0.003 0.000 0.862 394 R HN 0.330 nan 8.270 nan 0.000 0.436 395 A N 0.758 123.584 122.820 0.010 0.000 1.972 395 A HA -0.150 4.173 4.320 0.005 0.000 0.219 395 A C 2.025 179.612 177.584 0.005 0.000 1.169 395 A CA 1.989 54.028 52.037 0.003 0.000 0.635 395 A CB -0.548 18.451 19.000 -0.002 0.000 0.810 395 A HN 0.485 nan 8.150 nan 0.000 0.446 396 T N -5.067 109.495 114.554 0.014 0.000 3.069 396 T HA 0.424 4.777 4.350 0.005 0.000 0.252 396 T C 1.301 176.008 174.700 0.012 0.000 1.053 396 T CA 0.998 63.109 62.100 0.017 0.000 0.964 396 T CB 0.187 69.076 68.868 0.035 0.000 1.005 396 T HN 1.660 nan 8.240 nan 0.000 0.532 397 G N 0.891 109.692 108.800 0.002 0.000 2.153 397 G HA2 -0.293 3.670 3.960 0.005 0.000 0.252 397 G HA3 -0.293 3.670 3.960 0.005 0.000 0.252 397 G C 0.790 175.680 174.900 -0.017 0.000 0.994 397 G CA 0.273 45.367 45.100 -0.010 0.000 0.698 397 G HN 0.548 nan 8.290 nan 0.000 0.521 398 V N 0.343 120.248 119.914 -0.015 0.000 2.591 398 V HA 0.196 4.319 4.120 0.005 0.000 0.249 398 V C 1.564 177.571 176.094 -0.146 0.000 1.053 398 V CA 2.007 64.286 62.300 -0.034 0.000 1.068 398 V CB -0.438 31.415 31.823 0.049 0.000 0.689 398 V HN 0.784 nan 8.190 nan 0.000 0.462 399 I N -3.234 117.228 120.570 -0.181 0.000 2.934 399 I HA 0.648 4.821 4.170 0.005 0.000 0.306 399 I C -2.780 173.270 176.117 -0.112 0.000 1.110 399 I CA -2.575 58.596 61.300 -0.216 0.000 1.019 399 I CB 1.631 39.407 38.000 -0.374 0.000 1.227 399 I HN -0.136 nan 8.210 nan 0.000 0.434 400 P HA 0.000 nan 4.420 nan 0.000 0.216 400 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 400 P CB 0.000 31.675 31.700 -0.041 0.000 0.726