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 1efc_1_A DATA FIRST_RESID 8 DATA SEQUENCE TKPHVNVGTI GHVDHGKTTL TAAITTVLAK TYGGAARAFD QIDNAPEEKA DATA SEQUENCE RGITINTSHV EYDTPTRHYA HVDCPGHADY VKNMITGAAQ MDGAILVVAA DATA SEQUENCE TDGPMPQTRE HILLGRQVGV PYIIVFLNKC DMVDDEELLE LVEMEVRELL DATA SEQUENCE SQYDFPGDDT PIVRGSALKA LEGDAEWEAK ILELAGFLDS YIPEPERAID DATA SEQUENCE KPFLLPIEDV FSISGRGTVV TGRVERGIIK VGEEVEIVGI KETQKSTCTG DATA SEQUENCE VEMFRKLLDE GRAGENVGVL LRGIKREEIE RGQVLAKPGT IKPHTKFESE DATA SEQUENCE VYILSKDEGG RHTPFFKGYR PQFYFRTTDV TGTIELPEGV EMVMPGDNIK DATA SEQUENCE MVVTLIHPIA MDDGLRFAIR EGGRTVGAGV VAKVLS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.693 174.700 -0.011 0.000 1.109 8 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 8 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 9 K N 2.153 122.546 120.400 -0.011 0.000 2.298 9 K HA 0.467 4.787 4.320 0.000 0.000 0.280 9 K C -2.529 174.077 176.600 0.010 0.000 1.032 9 K CA -1.463 54.824 56.287 0.000 0.000 0.958 9 K CB 0.087 32.596 32.500 0.015 0.000 0.978 9 K HN 0.254 nan 8.250 nan 0.000 0.472 10 P HA -0.143 nan 4.420 nan 0.000 0.264 10 P C -0.980 176.318 177.300 -0.004 0.000 1.179 10 P CA 0.429 63.525 63.100 -0.007 0.000 0.763 10 P CB 0.374 32.049 31.700 -0.042 0.000 0.806 11 H N 2.686 121.716 119.070 -0.067 0.000 2.481 11 H HA 0.440 4.996 4.556 -0.000 0.000 0.333 11 H C -1.443 173.804 175.328 -0.134 0.000 1.066 11 H CA -0.619 55.398 56.048 -0.052 0.000 1.209 11 H CB 0.854 30.640 29.762 0.040 0.000 1.445 11 H HN 0.022 nan 8.280 nan 0.000 0.488 12 V N 5.771 125.317 119.914 -0.614 0.000 2.588 12 V HA 0.191 4.311 4.120 0.000 0.000 0.304 12 V C -0.038 175.876 176.094 -0.301 0.000 1.042 12 V CA -1.128 60.960 62.300 -0.353 0.000 0.877 12 V CB 1.744 33.336 31.823 -0.386 0.000 0.996 12 V HN 0.753 nan 8.190 nan 0.000 0.425 13 N N 3.376 122.054 118.700 -0.037 0.000 2.419 13 N HA 0.626 5.366 4.740 0.000 0.000 0.264 13 N C -0.344 175.200 175.510 0.057 0.000 1.031 13 N CA -0.028 53.035 53.050 0.021 0.000 0.951 13 N CB 2.147 40.700 38.487 0.111 0.000 1.101 13 N HN 0.689 nan 8.380 nan 0.000 0.488 14 V N -1.058 118.874 119.914 0.031 0.000 3.156 14 V HA 1.053 5.173 4.120 0.000 0.000 0.310 14 V C 0.164 176.141 176.094 -0.195 0.000 1.234 14 V CA -0.883 61.420 62.300 0.005 0.000 1.065 14 V CB 1.715 33.596 31.823 0.097 0.000 1.088 14 V HN 0.639 nan 8.190 nan 0.000 0.451 15 G N -0.253 108.369 108.800 -0.296 0.000 2.601 15 G HA2 0.634 4.595 3.960 0.000 0.000 0.291 15 G HA3 0.634 4.595 3.960 0.000 0.000 0.291 15 G C -0.820 173.904 174.900 -0.293 0.000 1.456 15 G CA 0.023 44.822 45.100 -0.501 0.000 0.804 15 G HN 1.367 nan 8.290 nan 0.000 0.499 16 T N -0.703 113.762 114.554 -0.148 0.000 2.837 16 T HA 0.699 5.049 4.350 0.000 0.000 0.285 16 T C 0.399 175.102 174.700 0.005 0.000 0.984 16 T CA -0.426 61.700 62.100 0.044 0.000 1.049 16 T CB 1.217 70.195 68.868 0.184 0.000 0.947 16 T HN 1.064 nan 8.240 nan 0.000 0.472 17 I N -1.417 119.097 120.570 -0.092 0.000 3.145 17 I HA 0.975 5.145 4.170 0.000 0.000 0.313 17 I C 0.102 176.178 176.117 -0.068 0.000 1.122 17 I CA -1.188 59.961 61.300 -0.252 0.000 0.987 17 I CB 2.040 39.922 38.000 -0.197 0.000 1.236 17 I HN 1.091 nan 8.210 nan 0.000 0.453 18 G N 0.806 109.641 108.800 0.058 0.000 2.340 18 G HA2 0.083 4.043 3.960 0.000 0.000 0.527 18 G HA3 0.083 4.043 3.960 0.000 0.000 0.527 18 G C -1.712 173.023 174.900 -0.275 0.000 1.381 18 G CA -0.906 44.123 45.100 -0.118 0.000 1.001 18 G HN 1.183 nan 8.290 nan 0.000 0.626 19 H N -0.542 118.224 119.070 -0.506 0.000 2.771 19 H HA 0.449 5.005 4.556 0.000 0.000 0.364 19 H C 1.420 176.521 175.328 -0.378 0.000 1.133 19 H CA 0.699 56.392 56.048 -0.591 0.000 1.423 19 H CB 0.909 30.137 29.762 -0.890 0.000 1.425 19 H HN 0.845 nan 8.280 nan 0.000 0.606 20 V N 2.394 122.016 119.914 -0.488 0.000 2.843 20 V HA -0.096 4.024 4.120 0.000 0.000 0.305 20 V C 0.862 177.001 176.094 0.075 0.000 1.120 20 V CA 0.491 62.688 62.300 -0.170 0.000 1.254 20 V CB 0.223 31.940 31.823 -0.177 0.000 0.901 20 V HN 1.123 nan 8.190 nan 0.000 0.503 21 D N 0.280 120.762 120.400 0.137 0.000 3.077 21 D HA -0.231 4.409 4.640 0.000 0.000 0.217 21 D C 0.963 177.434 176.300 0.285 0.000 1.162 21 D CA 1.800 55.916 54.000 0.194 0.000 0.943 21 D CB -0.866 40.033 40.800 0.165 0.000 1.122 21 D HN 0.999 nan 8.370 nan 0.000 0.413 22 H N -0.462 118.662 119.070 0.090 0.000 2.551 22 H HA 0.202 4.758 4.556 0.000 0.000 0.266 22 H C 1.826 177.198 175.328 0.073 0.000 0.977 22 H CA 0.783 56.876 56.048 0.074 0.000 1.163 22 H CB 0.562 30.369 29.762 0.076 0.000 1.381 22 H HN 0.388 nan 8.280 nan 0.000 0.581 23 G N 1.145 110.062 108.800 0.194 0.000 2.151 23 G HA2 -0.212 3.748 3.960 0.000 0.000 0.156 23 G HA3 -0.212 3.748 3.960 0.000 0.000 0.156 23 G C 0.888 175.869 174.900 0.136 0.000 1.017 23 G CA 0.076 45.260 45.100 0.139 0.000 0.686 23 G HN 0.291 nan 8.290 nan 0.000 0.503 24 K N -0.347 120.147 120.400 0.156 0.000 2.057 24 K HA -0.053 4.267 4.320 0.000 0.000 0.207 24 K C 2.539 179.221 176.600 0.137 0.000 1.049 24 K CA 1.885 58.257 56.287 0.142 0.000 0.931 24 K CB -0.194 32.408 32.500 0.170 0.000 0.714 24 K HN 0.341 nan 8.250 nan 0.000 0.440 25 T N 0.560 115.217 114.554 0.171 0.000 2.812 25 T HA -0.087 4.263 4.350 0.000 0.000 0.264 25 T C 1.918 176.745 174.700 0.211 0.000 1.042 25 T CA 1.582 63.764 62.100 0.137 0.000 1.140 25 T CB -0.320 68.567 68.868 0.031 0.000 0.870 25 T HN 0.245 nan 8.240 nan 0.000 0.445 26 T N 2.597 117.336 114.554 0.309 0.000 2.759 26 T HA -0.069 4.281 4.350 0.000 0.000 0.269 26 T C 1.869 176.582 174.700 0.022 0.000 1.042 26 T CA 0.896 63.112 62.100 0.193 0.000 1.140 26 T CB -0.418 68.478 68.868 0.048 0.000 0.864 26 T HN 0.123 nan 8.240 nan 0.000 0.455 27 L N 1.027 122.225 121.223 -0.041 0.000 2.044 27 L HA -0.010 4.330 4.340 0.000 0.000 0.205 27 L C 2.492 179.242 176.870 -0.201 0.000 1.075 27 L CA 1.814 56.529 54.840 -0.208 0.000 0.747 27 L CB -1.257 40.613 42.059 -0.315 0.000 0.903 27 L HN 0.130 nan 8.230 nan 0.000 0.435 28 T N 0.106 114.585 114.554 -0.124 0.000 2.720 28 T HA -0.189 4.161 4.350 0.000 0.000 0.268 28 T C 1.877 176.451 174.700 -0.210 0.000 1.037 28 T CA 1.490 63.443 62.100 -0.245 0.000 1.144 28 T CB -0.558 68.215 68.868 -0.157 0.000 0.864 28 T HN 0.531 nan 8.240 nan 0.000 0.444 29 A N 1.169 123.935 122.820 -0.091 0.000 1.930 29 A HA 0.270 4.590 4.320 0.000 0.000 0.217 29 A C 2.622 180.152 177.584 -0.090 0.000 1.175 29 A CA 1.620 53.623 52.037 -0.057 0.000 0.627 29 A CB -0.959 18.066 19.000 0.041 0.000 0.815 29 A HN 0.499 nan 8.150 nan 0.000 0.443 30 A N 0.230 122.983 122.820 -0.111 0.000 1.877 30 A HA -0.087 4.233 4.320 0.000 0.000 0.216 30 A C 2.092 179.564 177.584 -0.188 0.000 1.186 30 A CA 1.510 53.472 52.037 -0.126 0.000 0.620 30 A CB -0.631 18.288 19.000 -0.135 0.000 0.822 30 A HN 0.485 nan 8.150 nan 0.000 0.443 31 I N 0.280 120.673 120.570 -0.295 0.000 2.127 31 I HA -0.290 3.880 4.170 0.000 0.000 0.241 31 I C 2.957 178.827 176.117 -0.411 0.000 1.075 31 I CA 2.035 63.075 61.300 -0.435 0.000 1.334 31 I CB -0.724 36.850 38.000 -0.710 0.000 1.040 31 I HN 0.567 nan 8.210 nan 0.000 0.405 32 T N -2.352 112.004 114.554 -0.329 0.000 2.788 32 T HA -0.172 4.178 4.350 0.000 0.000 0.268 32 T C 1.798 176.449 174.700 -0.082 0.000 1.044 32 T CA 2.041 64.054 62.100 -0.145 0.000 1.139 32 T CB -0.809 68.044 68.868 -0.023 0.000 0.867 32 T HN 0.261 nan 8.240 nan 0.000 0.454 33 T N 1.433 115.934 114.554 -0.088 0.000 2.812 33 T HA 0.050 4.400 4.350 0.000 0.000 0.264 33 T C 2.132 176.794 174.700 -0.064 0.000 1.042 33 T CA 1.118 63.186 62.100 -0.053 0.000 1.140 33 T CB -0.451 68.392 68.868 -0.042 0.000 0.870 33 T HN 0.268 nan 8.240 nan 0.000 0.445 34 V N 1.715 121.574 119.914 -0.092 0.000 2.358 34 V HA -0.062 4.058 4.120 0.000 0.000 0.246 34 V C 2.475 178.491 176.094 -0.130 0.000 1.047 34 V CA 1.341 63.581 62.300 -0.101 0.000 1.035 34 V CB -0.659 31.109 31.823 -0.091 0.000 0.658 34 V HN 0.434 nan 8.190 nan 0.000 0.452 35 L N 0.059 121.217 121.223 -0.107 0.000 2.093 35 L HA -0.120 4.220 4.340 0.000 0.000 0.208 35 L C 2.758 179.632 176.870 0.007 0.000 1.085 35 L CA 1.458 56.282 54.840 -0.027 0.000 0.755 35 L CB -0.871 41.230 42.059 0.069 0.000 0.904 35 L HN 0.370 nan 8.230 nan 0.000 0.435 36 A N 1.637 124.460 122.820 0.005 0.000 1.877 36 A HA -0.246 4.074 4.320 0.000 0.000 0.216 36 A C 2.313 179.890 177.584 -0.013 0.000 1.186 36 A CA 2.111 54.165 52.037 0.028 0.000 0.620 36 A CB -0.438 18.578 19.000 0.026 0.000 0.822 36 A HN 0.534 nan 8.150 nan 0.000 0.443 37 K N -1.176 119.192 120.400 -0.053 0.000 2.211 37 K HA -0.037 4.283 4.320 0.000 0.000 0.203 37 K C 1.492 178.019 176.600 -0.121 0.000 1.050 37 K CA 1.919 58.165 56.287 -0.068 0.000 0.945 37 K CB -0.459 32.003 32.500 -0.063 0.000 0.732 37 K HN 0.304 nan 8.250 nan 0.000 0.451 38 T N -0.511 113.901 114.554 -0.236 0.000 2.953 38 T HA 0.061 4.411 4.350 0.000 0.000 0.247 38 T C 0.954 175.410 174.700 -0.406 0.000 1.029 38 T CA 0.751 62.592 62.100 -0.432 0.000 1.144 38 T CB -0.154 68.241 68.868 -0.789 0.000 0.870 38 T HN 0.314 nan 8.240 nan 0.000 0.446 39 Y N 0.835 121.150 120.300 0.025 0.000 2.445 39 Y HA 0.489 5.039 4.550 -0.000 0.000 0.247 39 Y C 1.285 177.211 175.900 0.044 0.000 1.129 39 Y CA -0.287 57.835 58.100 0.038 0.000 1.251 39 Y CB 0.918 39.410 38.460 0.053 0.000 1.176 39 Y HN 0.359 nan 8.280 nan 0.000 0.522 40 G N 0.054 108.939 108.800 0.141 0.000 2.697 40 G HA2 0.363 4.323 3.960 0.000 0.000 0.686 40 G HA3 0.363 4.323 3.960 0.000 0.000 0.686 40 G C -0.250 174.726 174.900 0.127 0.000 1.179 40 G CA -0.541 44.626 45.100 0.110 0.000 0.765 40 G HN 0.938 nan 8.290 nan 0.000 0.649 41 G N -0.803 108.055 108.800 0.096 0.000 2.315 41 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 41 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 41 G C -0.177 174.769 174.900 0.077 0.000 1.289 41 G CA 0.827 45.989 45.100 0.104 0.000 0.996 41 G HN 2.682 nan 8.290 nan 0.000 0.487 42 A N -0.458 122.411 122.820 0.082 0.000 2.271 42 A HA 0.979 5.299 4.320 0.000 0.000 0.317 42 A C 0.678 178.294 177.584 0.052 0.000 1.245 42 A CA 0.918 52.991 52.037 0.060 0.000 0.857 42 A CB 0.760 19.795 19.000 0.058 0.000 1.175 42 A HN 2.496 nan 8.150 nan 0.000 0.512 43 A N 3.078 125.917 122.820 0.032 0.000 2.448 43 A HA 0.579 4.899 4.320 0.000 0.000 0.239 43 A C 0.387 177.983 177.584 0.020 0.000 1.080 43 A CA -0.011 52.036 52.037 0.017 0.000 0.779 43 A CB 0.238 19.243 19.000 0.008 0.000 1.026 43 A HN 0.791 nan 8.150 nan 0.000 0.499 44 R N 0.304 120.810 120.500 0.010 0.000 2.575 44 R HA 0.578 4.918 4.340 0.000 0.000 0.293 44 R C -0.347 175.957 176.300 0.008 0.000 0.983 44 R CA -0.311 55.794 56.100 0.009 0.000 0.887 44 R CB 2.047 32.350 30.300 0.005 0.000 1.184 44 R HN 0.865 nan 8.270 nan 0.000 0.445 45 A N 1.952 124.783 122.820 0.019 0.000 2.271 45 A HA 0.271 4.591 4.320 0.000 0.000 0.288 45 A C 0.808 178.433 177.584 0.068 0.000 1.094 45 A CA -0.445 51.622 52.037 0.050 0.000 0.828 45 A CB 0.197 19.229 19.000 0.055 0.000 1.091 45 A HN 0.807 nan 8.150 nan 0.000 0.493 46 F N 0.605 120.541 119.950 -0.024 0.000 2.065 46 F HA -0.250 4.277 4.527 0.000 0.000 0.298 46 F C 1.656 177.448 175.800 -0.013 0.000 1.112 46 F CA 2.757 60.743 58.000 -0.022 0.000 1.212 46 F CB -0.092 38.895 39.000 -0.021 0.000 0.975 46 F HN 0.653 nan 8.300 nan 0.000 0.476 47 D N 0.188 120.618 120.400 0.049 0.000 2.149 47 D HA -0.226 4.414 4.640 0.000 0.000 0.198 47 D C 2.298 178.517 176.300 -0.135 0.000 0.990 47 D CA 1.716 55.678 54.000 -0.063 0.000 0.839 47 D CB -0.588 40.256 40.800 0.074 0.000 0.948 47 D HN 0.621 nan 8.370 nan 0.000 0.460 48 Q N 0.161 119.908 119.800 -0.088 0.000 2.119 48 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 48 Q C 2.401 178.330 176.000 -0.119 0.000 0.972 48 Q CA 0.878 56.635 55.803 -0.077 0.000 0.847 48 Q CB -0.300 28.417 28.738 -0.035 0.000 0.903 48 Q HN 0.331 nan 8.270 nan 0.000 0.433 49 I N 1.572 122.041 120.570 -0.168 0.000 2.333 49 I HA -0.182 3.988 4.170 0.000 0.000 0.246 49 I C 2.114 178.078 176.117 -0.255 0.000 1.106 49 I CA 1.271 62.464 61.300 -0.179 0.000 1.411 49 I CB -0.283 37.622 38.000 -0.159 0.000 1.082 49 I HN 0.124 nan 8.210 nan 0.000 0.420 50 D N 1.386 121.516 120.400 -0.450 0.000 2.123 50 D HA -0.236 4.404 4.640 0.000 0.000 0.196 50 D C 1.277 177.430 176.300 -0.244 0.000 0.992 50 D CA 1.088 54.808 54.000 -0.466 0.000 0.833 50 D CB -0.273 40.004 40.800 -0.871 0.000 0.954 50 D HN 0.069 nan 8.370 nan 0.000 0.455 51 N N 0.087 118.671 118.700 -0.194 0.000 3.050 51 N HA 0.207 4.947 4.740 0.000 0.000 0.289 51 N C -1.306 174.145 175.510 -0.098 0.000 1.209 51 N CA -0.079 52.903 53.050 -0.113 0.000 1.154 51 N CB -0.247 38.191 38.487 -0.082 0.000 1.444 51 N HN 0.126 nan 8.380 nan 0.000 0.529 52 A N 2.898 125.654 122.820 -0.106 0.000 2.388 52 A HA 0.448 4.768 4.320 0.000 0.000 0.257 52 A C -1.924 175.616 177.584 -0.073 0.000 1.095 52 A CA -0.993 50.984 52.037 -0.100 0.000 0.791 52 A CB 0.008 18.929 19.000 -0.133 0.000 1.029 52 A HN 0.501 nan 8.150 nan 0.000 0.489 53 P HA 0.229 nan 4.420 nan 0.000 0.274 53 P C -0.396 176.880 177.300 -0.040 0.000 1.246 53 P CA -0.399 62.681 63.100 -0.032 0.000 0.795 53 P CB 0.666 32.363 31.700 -0.005 0.000 1.006 54 E N 0.296 120.478 120.200 -0.030 0.000 2.283 54 E HA 0.251 4.601 4.350 0.000 0.000 0.271 54 E C -0.620 175.969 176.600 -0.017 0.000 1.031 54 E CA -0.340 56.040 56.400 -0.034 0.000 0.868 54 E CB 0.685 30.367 29.700 -0.031 0.000 1.094 54 E HN 0.366 nan 8.360 nan 0.000 0.401 55 E N 1.706 121.894 120.200 -0.020 0.000 2.408 55 E HA 0.433 4.783 4.350 0.000 0.000 0.275 55 E C -1.324 175.263 176.600 -0.021 0.000 0.935 55 E CA -0.830 55.566 56.400 -0.007 0.000 0.775 55 E CB 2.195 31.909 29.700 0.024 0.000 1.277 55 E HN 0.195 nan 8.360 nan 0.000 0.455 56 K N 0.606 120.995 120.400 -0.019 0.000 2.469 56 K HA 0.909 5.229 4.320 0.000 0.000 0.254 56 K C -1.522 175.063 176.600 -0.025 0.000 0.939 56 K CA -1.048 55.224 56.287 -0.025 0.000 0.812 56 K CB 2.440 34.928 32.500 -0.020 0.000 1.301 56 K HN 0.543 nan 8.250 nan 0.000 0.433 57 A N 1.001 123.804 122.820 -0.029 0.000 2.581 57 A HA 0.487 4.807 4.320 0.000 0.000 0.294 57 A C -0.161 177.402 177.584 -0.034 0.000 1.035 57 A CA -0.416 51.603 52.037 -0.030 0.000 0.684 57 A CB 1.244 20.228 19.000 -0.027 0.000 1.282 57 A HN 0.783 nan 8.150 nan 0.000 0.417 58 R N 0.170 120.648 120.500 -0.037 0.000 4.000 58 R HA -0.185 4.155 4.340 0.000 0.000 0.348 58 R C 1.207 177.482 176.300 -0.041 0.000 1.204 58 R CA 2.696 58.770 56.100 -0.044 0.000 0.987 58 R CB -1.662 28.613 30.300 -0.041 0.000 1.446 58 R HN 2.939 nan 8.270 nan 0.000 0.555 59 G N -1.222 107.556 108.800 -0.036 0.000 2.160 59 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 59 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 59 G C 0.025 174.924 174.900 -0.001 0.000 1.022 59 G CA 0.351 45.437 45.100 -0.024 0.000 0.741 59 G HN 0.372 nan 8.290 nan 0.000 0.508 60 I N 0.388 120.952 120.570 -0.009 0.000 2.646 60 I HA 0.644 4.814 4.170 0.000 0.000 0.299 60 I C 0.472 176.567 176.117 -0.036 0.000 1.036 60 I CA -0.485 60.813 61.300 -0.004 0.000 1.074 60 I CB 2.389 40.371 38.000 -0.030 0.000 1.258 60 I HN 0.217 nan 8.210 nan 0.000 0.430 61 T N 4.942 119.474 114.554 -0.036 0.000 2.771 61 T HA 0.807 5.158 4.350 0.000 0.000 0.281 61 T C -0.682 173.959 174.700 -0.098 0.000 0.982 61 T CA -0.421 61.647 62.100 -0.053 0.000 0.978 61 T CB 0.330 69.180 68.868 -0.029 0.000 0.930 61 T HN 0.392 nan 8.240 nan 0.000 0.447 62 I N 3.622 124.129 120.570 -0.106 0.000 2.498 62 I HA 0.385 4.555 4.170 0.000 0.000 0.290 62 I C -0.231 175.810 176.117 -0.127 0.000 1.032 62 I CA -1.189 60.024 61.300 -0.146 0.000 1.073 62 I CB 2.095 39.997 38.000 -0.163 0.000 1.251 62 I HN 0.612 nan 8.210 nan 0.000 0.426 63 N N 4.815 123.424 118.700 -0.151 0.000 2.420 63 N HA 0.345 5.085 4.740 0.000 0.000 0.249 63 N C -0.901 174.484 175.510 -0.209 0.000 1.033 63 N CA -0.131 52.832 53.050 -0.145 0.000 0.944 63 N CB 1.654 40.066 38.487 -0.126 0.000 1.113 63 N HN 0.558 nan 8.380 nan 0.000 0.502 64 T N 0.650 115.085 114.554 -0.197 0.000 2.928 64 T HA 0.282 4.632 4.350 0.000 0.000 0.296 64 T C -0.161 174.347 174.700 -0.321 0.000 1.000 64 T CA -0.482 61.438 62.100 -0.301 0.000 0.989 64 T CB 1.621 70.298 68.868 -0.320 0.000 1.005 64 T HN 0.145 nan 8.240 nan 0.000 0.442 65 S N 1.989 117.495 115.700 -0.322 0.000 2.508 65 S HA 0.453 4.923 4.470 0.000 0.000 0.284 65 S C -0.733 173.652 174.600 -0.359 0.000 1.192 65 S CA -0.632 57.426 58.200 -0.236 0.000 1.070 65 S CB 0.299 63.421 63.200 -0.129 0.000 1.004 65 S HN 0.633 nan 8.310 nan 0.000 0.493 66 H N 0.561 119.640 119.070 0.015 0.000 2.511 66 H HA 0.652 5.208 4.556 -0.000 0.000 0.328 66 H C -0.508 174.849 175.328 0.050 0.000 1.044 66 H CA -0.391 55.680 56.048 0.038 0.000 1.212 66 H CB 1.306 31.083 29.762 0.024 0.000 1.428 66 H HN 0.288 nan 8.280 nan 0.000 0.483 67 V N 2.931 122.946 119.914 0.167 0.000 3.001 67 V HA 0.385 4.505 4.120 0.000 0.000 0.314 67 V C -0.743 175.392 176.094 0.068 0.000 1.099 67 V CA -0.573 61.796 62.300 0.115 0.000 0.989 67 V CB 2.430 34.303 31.823 0.084 0.000 1.040 67 V HN 0.828 nan 8.190 nan 0.000 0.434 68 E N 2.146 122.380 120.200 0.057 0.000 2.293 68 E HA 0.685 5.036 4.350 0.000 0.000 0.270 68 E C -2.114 174.516 176.600 0.050 0.000 0.879 68 E CA -0.486 55.882 56.400 -0.054 0.000 0.756 68 E CB 2.564 32.319 29.700 0.092 0.000 1.208 68 E HN 0.633 nan 8.360 nan 0.000 0.428 69 Y N -1.088 119.206 120.300 -0.010 0.000 2.624 69 Y HA 0.605 5.155 4.550 -0.000 0.000 0.334 69 Y C -1.539 174.435 175.900 0.122 0.000 1.155 69 Y CA -1.374 56.762 58.100 0.059 0.000 1.046 69 Y CB 1.153 39.627 38.460 0.024 0.000 1.316 69 Y HN 0.249 nan 8.280 nan 0.000 0.457 70 D N 0.770 121.413 120.400 0.405 0.000 2.619 70 D HA 0.579 5.219 4.640 0.000 0.000 0.241 70 D C -0.528 175.963 176.300 0.318 0.000 1.087 70 D CA -0.492 53.713 54.000 0.341 0.000 0.851 70 D CB 2.192 43.143 40.800 0.252 0.000 1.474 70 D HN 0.829 nan 8.370 nan 0.000 0.478 71 T N -1.317 113.387 114.554 0.251 0.000 2.884 71 T HA 0.416 4.766 4.350 0.000 0.000 0.277 71 T C -1.896 172.690 174.700 -0.190 0.000 0.976 71 T CA -1.747 60.334 62.100 -0.032 0.000 0.956 71 T CB 1.306 70.210 68.868 0.060 0.000 1.113 71 T HN -0.018 nan 8.240 nan 0.000 0.554 72 P HA -0.065 nan 4.420 nan 0.000 0.217 72 P C 1.402 178.640 177.300 -0.104 0.000 1.148 72 P CA 1.574 64.510 63.100 -0.273 0.000 0.828 72 P CB -0.115 31.392 31.700 -0.322 0.000 0.783 73 T N -6.165 108.345 114.554 -0.074 0.000 3.010 73 T HA 0.303 4.653 4.350 0.000 0.000 0.257 73 T C 0.680 175.371 174.700 -0.015 0.000 1.020 73 T CA -0.303 61.779 62.100 -0.030 0.000 0.938 73 T CB 0.310 69.163 68.868 -0.026 0.000 1.049 73 T HN -0.063 nan 8.240 nan 0.000 0.522 74 R N -0.001 120.502 120.500 0.005 0.000 2.836 74 R HA 0.570 4.910 4.340 0.000 0.000 0.269 74 R C -1.805 174.464 176.300 -0.051 0.000 1.010 74 R CA -0.881 55.172 56.100 -0.079 0.000 0.930 74 R CB 1.518 31.672 30.300 -0.243 0.000 1.218 74 R HN 0.385 nan 8.270 nan 0.000 0.473 75 H N 0.765 119.659 119.070 -0.293 0.000 2.505 75 H HA 0.383 4.939 4.556 -0.000 0.000 0.338 75 H C -1.535 173.459 175.328 -0.555 0.000 1.057 75 H CA -0.390 55.518 56.048 -0.233 0.000 1.202 75 H CB 0.661 30.357 29.762 -0.109 0.000 1.466 75 H HN 0.396 nan 8.280 nan 0.000 0.499 76 Y N 2.910 122.711 120.300 -0.831 0.000 2.360 76 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 76 Y C -0.070 175.231 175.900 -0.999 0.000 1.039 76 Y CA -0.701 56.878 58.100 -0.868 0.000 1.109 76 Y CB 1.972 39.897 38.460 -0.892 0.000 1.201 76 Y HN 0.825 nan 8.280 nan 0.000 0.458 77 A N 2.905 125.390 122.820 -0.559 0.000 2.267 77 A HA 0.437 4.757 4.320 0.000 0.000 0.315 77 A C -1.485 176.053 177.584 -0.077 0.000 1.297 77 A CA -0.499 51.396 52.037 -0.236 0.000 0.865 77 A CB -0.168 18.831 19.000 -0.002 0.000 1.165 77 A HN 0.924 nan 8.150 nan 0.000 0.513 78 H N 1.630 120.614 119.070 -0.143 0.000 2.481 78 H HA 0.593 5.149 4.556 0.000 0.000 0.333 78 H C -0.912 174.434 175.328 0.030 0.000 1.066 78 H CA -0.585 55.445 56.048 -0.029 0.000 1.209 78 H CB 1.546 31.316 29.762 0.014 0.000 1.445 78 H HN 0.566 nan 8.280 nan 0.000 0.488 79 V N 4.595 124.471 119.914 -0.063 0.000 2.483 79 V HA 0.364 4.484 4.120 0.000 0.000 0.295 79 V C -1.041 175.040 176.094 -0.022 0.000 1.035 79 V CA -0.310 61.953 62.300 -0.060 0.000 0.896 79 V CB 1.611 33.371 31.823 -0.104 0.000 0.986 79 V HN 1.024 nan 8.190 nan 0.000 0.447 80 D N 4.603 125.005 120.400 0.004 0.000 2.879 80 D HA 0.651 5.291 4.640 0.000 0.000 0.236 80 D C -1.242 174.975 176.300 -0.138 0.000 1.171 80 D CA -0.122 53.918 54.000 0.067 0.000 0.868 80 D CB 1.783 42.675 40.800 0.154 0.000 1.598 80 D HN 0.788 nan 8.370 nan 0.000 0.497 81 C N 4.491 123.642 119.300 -0.247 0.000 2.634 81 C HA 0.497 4.957 4.460 0.000 0.000 0.313 81 C C -1.313 173.540 174.990 -0.228 0.000 1.198 81 C CA -1.168 57.568 59.018 -0.471 0.000 1.605 81 C CB 1.865 29.003 27.740 -1.003 0.000 2.196 81 C HN 0.608 nan 8.230 nan 0.000 0.486 82 P HA 0.050 nan 4.420 nan 0.000 0.213 82 P C 0.596 177.909 177.300 0.020 0.000 1.170 82 P CA 1.420 64.488 63.100 -0.054 0.000 0.898 82 P CB 0.117 31.774 31.700 -0.072 0.000 0.787 83 G N -2.585 106.205 108.800 -0.016 0.000 2.511 83 G HA2 0.169 4.129 3.960 0.000 0.000 0.318 83 G HA3 0.169 4.129 3.960 0.000 0.000 0.318 83 G C 0.334 175.351 174.900 0.195 0.000 1.210 83 G CA -0.233 44.919 45.100 0.086 0.000 0.969 83 G HN 0.162 nan 8.290 nan 0.000 0.484 84 H N 0.700 119.875 119.070 0.176 0.000 2.390 84 H HA -0.203 4.353 4.556 0.000 0.000 0.298 84 H C 2.393 177.826 175.328 0.175 0.000 1.106 84 H CA 1.976 58.187 56.048 0.271 0.000 1.297 84 H CB 0.143 29.977 29.762 0.119 0.000 1.375 84 H HN 0.458 nan 8.280 nan 0.000 0.509 85 A N 0.925 123.734 122.820 -0.019 0.000 1.930 85 A HA -0.155 4.165 4.320 0.000 0.000 0.217 85 A C 2.140 179.594 177.584 -0.216 0.000 1.175 85 A CA 1.501 53.460 52.037 -0.130 0.000 0.627 85 A CB -0.260 18.726 19.000 -0.024 0.000 0.815 85 A HN 0.492 nan 8.150 nan 0.000 0.443 86 D N -0.963 119.312 120.400 -0.207 0.000 2.104 86 D HA -0.179 4.462 4.640 0.000 0.000 0.194 86 D C 1.711 177.779 176.300 -0.387 0.000 0.994 86 D CA 1.554 55.362 54.000 -0.321 0.000 0.830 86 D CB -0.450 40.110 40.800 -0.399 0.000 0.959 86 D HN 0.655 nan 8.370 nan 0.000 0.452 87 Y N 1.092 121.237 120.300 -0.258 0.000 2.128 87 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 87 Y C 2.676 178.362 175.900 -0.357 0.000 1.154 87 Y CA 0.511 58.404 58.100 -0.345 0.000 1.149 87 Y CB -0.507 37.629 38.460 -0.540 0.000 0.976 87 Y HN -0.184 nan 8.280 nan 0.000 0.505 88 V N 0.346 120.114 119.914 -0.245 0.000 2.287 88 V HA -0.351 3.769 4.120 0.000 0.000 0.248 88 V C 2.125 178.084 176.094 -0.226 0.000 1.053 88 V CA 2.086 64.250 62.300 -0.226 0.000 1.027 88 V CB -0.572 31.110 31.823 -0.235 0.000 0.646 88 V HN 0.389 nan 8.190 nan 0.000 0.447 89 K N -0.118 120.073 120.400 -0.348 0.000 2.026 89 K HA -0.175 4.145 4.320 0.000 0.000 0.208 89 K C 2.198 178.646 176.600 -0.254 0.000 1.048 89 K CA 1.532 57.563 56.287 -0.426 0.000 0.929 89 K CB -0.369 31.788 32.500 -0.573 0.000 0.713 89 K HN 0.403 nan 8.250 nan 0.000 0.439 90 N N 0.778 119.345 118.700 -0.221 0.000 2.120 90 N HA -0.116 4.624 4.740 0.000 0.000 0.188 90 N C 1.816 177.266 175.510 -0.100 0.000 1.024 90 N CA 1.264 54.223 53.050 -0.152 0.000 0.852 90 N CB 0.033 38.420 38.487 -0.168 0.000 1.003 90 N HN 0.197 nan 8.380 nan 0.000 0.424 91 M N 0.316 119.860 119.600 -0.093 0.000 2.099 91 M HA -0.108 4.372 4.480 0.000 0.000 0.262 91 M C 2.172 178.443 176.300 -0.048 0.000 1.067 91 M CA 1.222 56.489 55.300 -0.055 0.000 1.124 91 M CB -0.253 32.314 32.600 -0.054 0.000 1.353 91 M HN 0.093 nan 8.290 nan 0.000 0.410 92 I N 0.031 120.564 120.570 -0.062 0.000 2.142 92 I HA -0.263 3.907 4.170 0.000 0.000 0.240 92 I C 2.548 178.614 176.117 -0.086 0.000 1.078 92 I CA 1.762 63.029 61.300 -0.055 0.000 1.343 92 I CB -0.875 37.106 38.000 -0.033 0.000 1.046 92 I HN 0.473 nan 8.210 nan 0.000 0.405 93 T N -0.911 113.587 114.554 -0.095 0.000 3.374 93 T HA 0.100 4.450 4.350 0.000 0.000 0.212 93 T C 1.175 175.837 174.700 -0.063 0.000 0.981 93 T CA 0.846 62.891 62.100 -0.092 0.000 2.269 93 T CB -0.537 68.279 68.868 -0.087 0.000 1.403 93 T HN 0.445 nan 8.240 nan 0.000 0.350 94 G N -0.612 108.160 108.800 -0.048 0.000 4.445 94 G HA2 0.499 4.459 3.960 0.000 0.000 0.228 94 G HA3 0.499 4.459 3.960 0.000 0.000 0.228 94 G C 0.668 175.559 174.900 -0.015 0.000 2.381 94 G CA 0.369 45.456 45.100 -0.022 0.000 0.984 94 G HN 0.791 nan 8.290 nan 0.000 0.427 95 A N 0.071 122.874 122.820 -0.028 0.000 1.877 95 A HA 0.500 4.820 4.320 0.000 0.000 0.216 95 A C 2.162 179.764 177.584 0.030 0.000 1.186 95 A CA 2.629 54.661 52.037 -0.008 0.000 0.620 95 A CB -0.404 18.581 19.000 -0.026 0.000 0.822 95 A HN 1.678 nan 8.150 nan 0.000 0.443 96 A N -2.661 120.175 122.820 0.026 0.000 3.054 96 A HA 0.580 4.900 4.320 0.000 0.000 0.207 96 A C 0.458 178.063 177.584 0.035 0.000 1.942 96 A CA 0.583 52.651 52.037 0.051 0.000 0.878 96 A CB 0.209 19.227 19.000 0.030 0.000 1.860 96 A HN 0.454 nan 8.150 nan 0.000 0.706 97 Q N -1.637 118.188 119.800 0.041 0.000 3.769 97 Q HA 0.080 4.421 4.340 0.000 0.000 0.099 97 Q C -1.314 174.723 176.000 0.060 0.000 0.641 97 Q CA 0.377 56.206 55.803 0.043 0.000 0.967 97 Q CB -1.149 27.612 28.738 0.038 0.000 1.473 97 Q HN 0.685 nan 8.270 nan 0.000 0.415 98 M N 1.620 121.254 119.600 0.057 0.000 2.284 98 M HA 0.004 4.484 4.480 0.000 0.000 0.351 98 M C 0.522 176.882 176.300 0.100 0.000 1.443 98 M CA 0.771 56.113 55.300 0.070 0.000 1.031 98 M CB 0.482 33.114 32.600 0.053 0.000 1.893 98 M HN 0.249 nan 8.290 nan 0.000 0.456 99 D N 2.064 122.536 120.400 0.119 0.000 2.317 99 D HA 0.109 4.750 4.640 0.000 0.000 0.211 99 D C 0.802 177.238 176.300 0.227 0.000 0.966 99 D CA 0.654 54.750 54.000 0.159 0.000 0.876 99 D CB 0.397 41.278 40.800 0.135 0.000 0.927 99 D HN 0.795 nan 8.370 nan 0.000 0.519 100 G N -0.571 108.342 108.800 0.189 0.000 2.667 100 G HA2 0.555 4.515 3.960 0.000 0.000 0.294 100 G HA3 0.555 4.515 3.960 0.000 0.000 0.294 100 G C -1.777 173.206 174.900 0.138 0.000 1.467 100 G CA -0.220 45.017 45.100 0.228 0.000 0.852 100 G HN 0.157 nan 8.290 nan 0.000 0.521 101 A N 0.299 123.187 122.820 0.114 0.000 2.384 101 A HA 0.872 5.192 4.320 0.000 0.000 0.312 101 A C -0.643 176.971 177.584 0.049 0.000 1.113 101 A CA -0.737 51.325 52.037 0.041 0.000 0.779 101 A CB 1.199 20.194 19.000 -0.009 0.000 1.307 101 A HN 0.741 nan 8.150 nan 0.000 0.436 102 I N 1.765 122.354 120.570 0.032 0.000 2.328 102 I HA 0.228 4.398 4.170 0.000 0.000 0.287 102 I C -0.689 175.451 176.117 0.039 0.000 1.012 102 I CA -0.516 60.821 61.300 0.061 0.000 1.195 102 I CB 1.328 39.384 38.000 0.095 0.000 1.350 102 I HN 0.531 nan 8.210 nan 0.000 0.464 103 L N 8.977 130.215 121.223 0.026 0.000 2.281 103 L HA 0.386 4.726 4.340 0.000 0.000 0.285 103 L C -0.384 176.534 176.870 0.081 0.000 1.074 103 L CA -0.007 54.842 54.840 0.016 0.000 0.817 103 L CB 1.094 43.133 42.059 -0.032 0.000 1.168 103 L HN 0.287 nan 8.230 nan 0.000 0.434 104 V N 6.290 126.264 119.914 0.100 0.000 2.383 104 V HA 0.461 4.581 4.120 0.000 0.000 0.275 104 V C -0.196 176.008 176.094 0.183 0.000 1.036 104 V CA -0.576 61.830 62.300 0.177 0.000 0.889 104 V CB 1.418 33.349 31.823 0.179 0.000 0.985 104 V HN 0.530 nan 8.190 nan 0.000 0.459 105 V N 4.255 124.273 119.914 0.173 0.000 2.483 105 V HA 0.640 4.760 4.120 0.000 0.000 0.297 105 V C 0.438 176.563 176.094 0.051 0.000 1.027 105 V CA -0.742 61.672 62.300 0.190 0.000 0.855 105 V CB 1.790 33.666 31.823 0.089 0.000 0.995 105 V HN 0.977 nan 8.190 nan 0.000 0.424 106 A N 3.667 126.389 122.820 -0.164 0.000 2.454 106 A HA 0.622 4.942 4.320 0.000 0.000 0.260 106 A C 1.457 178.895 177.584 -0.244 0.000 1.106 106 A CA 0.408 52.246 52.037 -0.332 0.000 0.780 106 A CB 0.713 19.317 19.000 -0.660 0.000 1.044 106 A HN 1.378 nan 8.150 nan 0.000 0.498 107 A N 2.447 125.173 122.820 -0.157 0.000 2.019 107 A HA -0.066 4.254 4.320 0.000 0.000 0.219 107 A C 2.203 179.714 177.584 -0.121 0.000 1.164 107 A CA 2.240 54.206 52.037 -0.118 0.000 0.644 107 A CB -1.061 17.881 19.000 -0.096 0.000 0.805 107 A HN 1.261 nan 8.150 nan 0.000 0.449 108 T N -2.415 112.050 114.554 -0.149 0.000 2.867 108 T HA -0.111 4.239 4.350 0.000 0.000 0.268 108 T C 1.048 175.672 174.700 -0.128 0.000 1.057 108 T CA 1.803 63.828 62.100 -0.125 0.000 1.136 108 T CB -0.346 68.445 68.868 -0.127 0.000 0.874 108 T HN 0.495 nan 8.240 nan 0.000 0.466 109 D N 0.418 120.705 120.400 -0.188 0.000 2.423 109 D HA 0.436 5.076 4.640 0.000 0.000 0.212 109 D C 1.177 177.424 176.300 -0.088 0.000 1.060 109 D CA 0.740 54.657 54.000 -0.137 0.000 0.872 109 D CB 0.332 41.041 40.800 -0.153 0.000 1.012 109 D HN 0.690 nan 8.370 nan 0.000 0.503 110 G N 1.291 110.035 108.800 -0.094 0.000 2.828 110 G HA2 -0.170 3.790 3.960 0.000 0.000 0.463 110 G HA3 -0.170 3.790 3.960 0.000 0.000 0.463 110 G C -2.645 172.263 174.900 0.013 0.000 1.394 110 G CA -0.999 44.077 45.100 -0.040 0.000 0.862 110 G HN -0.006 nan 8.290 nan 0.000 0.540 111 P HA 0.394 nan 4.420 nan 0.000 0.271 111 P C -0.087 177.175 177.300 -0.063 0.000 1.216 111 P CA 0.186 63.288 63.100 0.003 0.000 0.771 111 P CB 0.726 32.425 31.700 -0.002 0.000 0.864 112 M N 3.696 123.194 119.600 -0.170 0.000 2.796 112 M HA 0.329 4.809 4.480 0.000 0.000 0.303 112 M C -1.699 174.447 176.300 -0.256 0.000 1.240 112 M CA -2.629 52.455 55.300 -0.360 0.000 0.831 112 M CB 0.811 32.812 32.600 -0.998 0.000 1.750 112 M HN 0.004 nan 8.290 nan 0.000 0.484 113 P HA -0.157 nan 4.420 nan 0.000 0.216 113 P C 0.995 178.256 177.300 -0.065 0.000 1.157 113 P CA 1.786 64.846 63.100 -0.067 0.000 0.880 113 P CB 0.169 31.856 31.700 -0.022 0.000 0.791 114 Q N -1.674 118.161 119.800 0.058 0.000 2.230 114 Q HA -0.070 4.271 4.340 0.000 0.000 0.202 114 Q C 1.962 177.719 176.000 -0.404 0.000 0.963 114 Q CA 1.370 57.006 55.803 -0.279 0.000 0.866 114 Q CB -0.715 27.704 28.738 -0.531 0.000 0.931 114 Q HN 0.283 nan 8.270 nan 0.000 0.452 115 T N 0.996 115.410 114.554 -0.233 0.000 2.652 115 T HA -0.234 4.116 4.350 0.000 0.000 0.267 115 T C 1.696 176.313 174.700 -0.137 0.000 1.039 115 T CA 1.562 63.546 62.100 -0.193 0.000 1.153 115 T CB -0.217 68.583 68.868 -0.114 0.000 0.863 115 T HN 0.322 nan 8.240 nan 0.000 0.428 116 R N 0.994 121.434 120.500 -0.100 0.000 2.081 116 R HA -0.091 4.249 4.340 0.000 0.000 0.235 116 R C 2.398 178.601 176.300 -0.161 0.000 1.131 116 R CA 1.714 57.762 56.100 -0.086 0.000 0.960 116 R CB -0.214 30.087 30.300 0.002 0.000 0.856 116 R HN 0.481 nan 8.270 nan 0.000 0.436 117 E N -0.547 119.601 120.200 -0.086 0.000 2.110 117 E HA -0.202 4.148 4.350 0.000 0.000 0.193 117 E C 1.688 178.349 176.600 0.102 0.000 0.988 117 E CA 1.297 57.705 56.400 0.014 0.000 0.804 117 E CB -0.022 29.770 29.700 0.152 0.000 0.745 117 E HN 0.633 nan 8.360 nan 0.000 0.458 118 H N -0.533 118.501 119.070 -0.060 0.000 2.428 118 H HA -0.035 4.521 4.556 0.000 0.000 0.296 118 H C 2.165 177.423 175.328 -0.116 0.000 1.062 118 H CA 0.680 56.676 56.048 -0.086 0.000 1.350 118 H CB 0.249 29.925 29.762 -0.143 0.000 1.403 118 H HN 0.190 nan 8.280 nan 0.000 0.533 119 I N 0.676 121.218 120.570 -0.046 0.000 2.233 119 I HA -0.247 3.923 4.170 0.000 0.000 0.243 119 I C 2.549 178.605 176.117 -0.100 0.000 1.093 119 I CA 0.737 61.976 61.300 -0.102 0.000 1.380 119 I CB -0.074 37.854 38.000 -0.119 0.000 1.067 119 I HN 0.239 nan 8.210 nan 0.000 0.413 120 L N 0.686 121.662 121.223 -0.411 0.000 2.012 120 L HA -0.251 4.089 4.340 0.000 0.000 0.210 120 L C 2.468 179.307 176.870 -0.052 0.000 1.073 120 L CA 1.748 56.329 54.840 -0.433 0.000 0.748 120 L CB -0.176 41.575 42.059 -0.514 0.000 0.891 120 L HN 0.202 nan 8.230 nan 0.000 0.431 121 L N -0.423 120.798 121.223 -0.003 0.000 2.093 121 L HA -0.110 4.230 4.340 0.000 0.000 0.208 121 L C 2.677 179.592 176.870 0.074 0.000 1.085 121 L CA 1.068 55.935 54.840 0.044 0.000 0.755 121 L CB -1.225 40.855 42.059 0.034 0.000 0.904 121 L HN 0.440 nan 8.230 nan 0.000 0.435 122 G N 0.930 109.788 108.800 0.096 0.000 2.476 122 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 122 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 122 G C 1.643 176.712 174.900 0.281 0.000 1.164 122 G CA 1.211 46.413 45.100 0.170 0.000 0.768 122 G HN 0.417 nan 8.290 nan 0.000 0.560 123 R N -0.384 120.313 120.500 0.329 0.000 2.075 123 R HA 0.015 4.355 4.340 0.000 0.000 0.232 123 R C 2.422 178.766 176.300 0.073 0.000 1.126 123 R CA 1.614 57.798 56.100 0.141 0.000 0.963 123 R CB -0.572 29.788 30.300 0.100 0.000 0.858 123 R HN 0.225 nan 8.270 nan 0.000 0.435 124 Q N 0.424 120.280 119.800 0.093 0.000 2.096 124 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 124 Q C 2.003 178.045 176.000 0.070 0.000 0.982 124 Q CA 1.696 57.547 55.803 0.080 0.000 0.850 124 Q CB -0.338 28.453 28.738 0.088 0.000 0.901 124 Q HN 0.325 nan 8.270 nan 0.000 0.422 125 V N -0.257 119.699 119.914 0.070 0.000 3.649 125 V HA 0.122 4.242 4.120 0.000 0.000 0.275 125 V C 0.719 176.845 176.094 0.053 0.000 1.281 125 V CA 1.018 63.352 62.300 0.055 0.000 1.143 125 V CB -0.247 31.600 31.823 0.040 0.000 0.892 125 V HN 0.610 nan 8.190 nan 0.000 0.441 126 G N 0.409 109.243 108.800 0.057 0.000 2.182 126 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 126 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 126 G C 0.119 175.058 174.900 0.065 0.000 1.042 126 G CA 0.206 45.327 45.100 0.036 0.000 0.775 126 G HN 0.462 nan 8.290 nan 0.000 0.501 127 V N 1.347 121.338 119.914 0.129 0.000 2.458 127 V HA 0.134 4.254 4.120 0.000 0.000 0.287 127 V C 0.205 176.407 176.094 0.180 0.000 1.009 127 V CA -0.029 62.361 62.300 0.151 0.000 1.091 127 V CB 1.167 33.090 31.823 0.165 0.000 0.960 127 V HN 0.306 nan 8.190 nan 0.000 0.476 128 P HA 0.009 nan 4.420 nan 0.000 0.220 128 P C -0.386 176.643 177.300 -0.452 0.000 1.152 128 P CA 0.995 63.983 63.100 -0.185 0.000 0.812 128 P CB 0.261 31.850 31.700 -0.185 0.000 0.792 129 Y N -1.336 119.097 120.300 0.222 0.000 2.492 129 Y HA 0.524 5.074 4.550 -0.000 0.000 0.346 129 Y C 0.061 176.066 175.900 0.175 0.000 0.997 129 Y CA -0.995 57.243 58.100 0.231 0.000 1.025 129 Y CB 1.990 40.521 38.460 0.118 0.000 1.263 129 Y HN -0.337 nan 8.280 nan 0.000 0.454 130 I N 4.291 125.040 120.570 0.299 0.000 2.466 130 I HA 0.462 4.632 4.170 0.000 0.000 0.289 130 I C -0.964 175.223 176.117 0.118 0.000 1.026 130 I CA -0.540 60.791 61.300 0.052 0.000 1.078 130 I CB 1.686 39.482 38.000 -0.340 0.000 1.249 130 I HN 0.468 nan 8.210 nan 0.000 0.429 131 I N 6.148 126.762 120.570 0.074 0.000 2.562 131 I HA 0.454 4.624 4.170 0.000 0.000 0.301 131 I C -0.538 175.565 176.117 -0.023 0.000 1.003 131 I CA -0.891 60.387 61.300 -0.036 0.000 1.127 131 I CB 2.250 40.261 38.000 0.019 0.000 1.304 131 I HN 0.144 nan 8.210 nan 0.000 0.446 132 V N 5.127 125.002 119.914 -0.064 0.000 2.483 132 V HA 0.339 4.460 4.120 0.000 0.000 0.295 132 V C -0.824 175.318 176.094 0.081 0.000 1.035 132 V CA -0.668 61.633 62.300 0.001 0.000 0.896 132 V CB 1.656 33.450 31.823 -0.048 0.000 0.986 132 V HN 0.435 nan 8.190 nan 0.000 0.447 133 F N 5.436 125.382 119.950 -0.008 0.000 2.375 133 F HA 0.594 5.122 4.527 0.000 0.000 0.361 133 F C -0.436 175.370 175.800 0.009 0.000 1.117 133 F CA -0.802 57.206 58.000 0.014 0.000 1.037 133 F CB 1.386 40.406 39.000 0.033 0.000 1.192 133 F HN 0.409 nan 8.300 nan 0.000 0.452 134 L N 7.313 128.347 121.223 -0.315 0.000 2.334 134 L HA 0.338 4.678 4.340 0.000 0.000 0.286 134 L C -0.290 176.387 176.870 -0.322 0.000 1.108 134 L CA 0.121 54.834 54.840 -0.212 0.000 0.875 134 L CB -0.553 41.398 42.059 -0.180 0.000 1.246 134 L HN 0.650 nan 8.230 nan 0.000 0.439 135 N N 3.186 121.834 118.700 -0.086 0.000 2.413 135 N HA 0.263 5.003 4.740 0.000 0.000 0.266 135 N C -0.129 175.328 175.510 -0.088 0.000 1.238 135 N CA -0.127 52.934 53.050 0.018 0.000 0.972 135 N CB 0.651 39.289 38.487 0.251 0.000 1.210 135 N HN 0.468 nan 8.380 nan 0.000 0.547 136 K N -0.647 119.688 120.400 -0.108 0.000 3.088 136 K HA -0.196 4.124 4.320 0.000 0.000 0.273 136 K C 0.333 176.815 176.600 -0.197 0.000 1.111 136 K CA 0.514 56.694 56.287 -0.177 0.000 0.803 136 K CB -2.495 29.922 32.500 -0.138 0.000 1.226 136 K HN 0.438 nan 8.250 nan 0.000 0.485 137 C N 1.666 120.830 119.300 -0.226 0.000 2.511 137 C HA -0.053 4.407 4.460 0.000 0.000 0.277 137 C C 2.099 177.030 174.990 -0.098 0.000 1.451 137 C CA 0.786 59.743 59.018 -0.102 0.000 1.735 137 C CB -0.905 26.872 27.740 0.061 0.000 1.704 137 C HN 0.584 nan 8.230 nan 0.000 0.571 138 D N 0.029 120.221 120.400 -0.346 0.000 2.347 138 D HA -0.071 4.569 4.640 0.000 0.000 0.215 138 D C 1.685 177.938 176.300 -0.079 0.000 0.976 138 D CA 0.741 54.616 54.000 -0.208 0.000 0.884 138 D CB -0.207 40.335 40.800 -0.430 0.000 0.915 138 D HN 0.345 nan 8.370 nan 0.000 0.526 139 M N 0.602 120.143 119.600 -0.099 0.000 2.510 139 M HA 0.153 4.633 4.480 0.000 0.000 0.256 139 M C 0.185 176.463 176.300 -0.037 0.000 1.132 139 M CA 0.232 55.492 55.300 -0.066 0.000 1.105 139 M CB 1.043 33.592 32.600 -0.085 0.000 1.375 139 M HN -0.196 nan 8.290 nan 0.000 0.477 140 V N 0.572 120.472 119.914 -0.024 0.000 2.487 140 V HA 0.216 4.336 4.120 0.000 0.000 0.298 140 V C 0.614 176.719 176.094 0.018 0.000 1.028 140 V CA -0.657 61.637 62.300 -0.011 0.000 0.860 140 V CB 2.361 34.170 31.823 -0.024 0.000 0.991 140 V HN 0.082 nan 8.190 nan 0.000 0.427 141 D N 2.282 122.691 120.400 0.015 0.000 2.232 141 D HA -0.072 4.568 4.640 0.000 0.000 0.220 141 D C 0.893 177.202 176.300 0.015 0.000 0.982 141 D CA 0.601 54.616 54.000 0.025 0.000 0.892 141 D CB -0.008 40.803 40.800 0.018 0.000 1.040 141 D HN 0.675 nan 8.370 nan 0.000 0.463 142 D N 1.071 121.473 120.400 0.004 0.000 3.941 142 D HA -0.154 4.486 4.640 0.000 0.000 0.225 142 D C 0.699 176.997 176.300 -0.003 0.000 1.298 142 D CA 0.349 54.348 54.000 -0.002 0.000 0.835 142 D CB 0.413 41.209 40.800 -0.007 0.000 1.205 142 D HN 0.065 nan 8.370 nan 0.000 0.644 143 E N 2.500 122.699 120.200 -0.003 0.000 2.150 143 E HA -0.130 4.220 4.350 0.000 0.000 0.193 143 E C 1.597 178.192 176.600 -0.009 0.000 0.985 143 E CA 0.764 57.161 56.400 -0.005 0.000 0.814 143 E CB 0.045 29.742 29.700 -0.006 0.000 0.752 143 E HN 0.700 nan 8.360 nan 0.000 0.466 144 E N 0.053 120.248 120.200 -0.009 0.000 2.051 144 E HA -0.180 4.170 4.350 0.000 0.000 0.192 144 E C 2.002 178.594 176.600 -0.013 0.000 0.991 144 E CA 0.805 57.199 56.400 -0.010 0.000 0.799 144 E CB -0.107 29.587 29.700 -0.009 0.000 0.748 144 E HN 0.245 nan 8.360 nan 0.000 0.449 145 L N 0.637 121.852 121.223 -0.014 0.000 2.046 145 L HA -0.196 4.144 4.340 0.000 0.000 0.208 145 L C 2.453 179.310 176.870 -0.023 0.000 1.077 145 L CA 0.972 55.801 54.840 -0.019 0.000 0.747 145 L CB -0.203 41.844 42.059 -0.020 0.000 0.896 145 L HN 0.319 nan 8.230 nan 0.000 0.432 146 L N -0.514 120.697 121.223 -0.021 0.000 2.046 146 L HA -0.256 4.084 4.340 0.000 0.000 0.208 146 L C 2.474 179.328 176.870 -0.027 0.000 1.077 146 L CA 1.347 56.171 54.840 -0.027 0.000 0.747 146 L CB -0.458 41.588 42.059 -0.022 0.000 0.896 146 L HN 0.294 nan 8.230 nan 0.000 0.432 147 E N 0.713 120.900 120.200 -0.021 0.000 2.077 147 E HA -0.204 4.146 4.350 0.000 0.000 0.193 147 E C 2.207 178.796 176.600 -0.019 0.000 0.989 147 E CA 1.204 57.593 56.400 -0.019 0.000 0.800 147 E CB -0.126 29.566 29.700 -0.014 0.000 0.746 147 E HN 0.390 nan 8.360 nan 0.000 0.452 148 L N -0.467 120.746 121.223 -0.018 0.000 2.056 148 L HA -0.130 4.210 4.340 0.000 0.000 0.207 148 L C 2.438 179.297 176.870 -0.018 0.000 1.078 148 L CA 0.654 55.484 54.840 -0.016 0.000 0.749 148 L CB -0.463 41.587 42.059 -0.015 0.000 0.901 148 L HN 0.088 nan 8.230 nan 0.000 0.433 149 V N 0.072 119.972 119.914 -0.024 0.000 2.295 149 V HA -0.292 3.829 4.120 0.000 0.000 0.246 149 V C 2.427 178.506 176.094 -0.025 0.000 1.049 149 V CA 1.900 64.184 62.300 -0.027 0.000 1.024 149 V CB -0.474 31.326 31.823 -0.038 0.000 0.648 149 V HN 0.442 nan 8.190 nan 0.000 0.447 150 E N -0.401 119.781 120.200 -0.030 0.000 2.070 150 E HA -0.279 4.071 4.350 0.000 0.000 0.197 150 E C 2.231 178.819 176.600 -0.021 0.000 1.004 150 E CA 1.845 58.226 56.400 -0.032 0.000 0.805 150 E CB -0.264 29.414 29.700 -0.038 0.000 0.744 150 E HN 0.545 nan 8.360 nan 0.000 0.451 151 M N 0.327 119.918 119.600 -0.015 0.000 2.108 151 M HA -0.207 4.273 4.480 0.000 0.000 0.261 151 M C 2.104 178.404 176.300 -0.001 0.000 1.066 151 M CA 1.520 56.816 55.300 -0.008 0.000 1.107 151 M CB -0.244 32.352 32.600 -0.007 0.000 1.356 151 M HN 0.072 nan 8.290 nan 0.000 0.406 152 E N -0.194 120.004 120.200 -0.003 0.000 2.077 152 E HA -0.168 4.183 4.350 0.000 0.000 0.193 152 E C 2.075 178.683 176.600 0.014 0.000 0.989 152 E CA 1.412 57.814 56.400 0.004 0.000 0.800 152 E CB -0.135 29.564 29.700 -0.000 0.000 0.746 152 E HN 0.299 nan 8.360 nan 0.000 0.452 153 V N 1.266 121.183 119.914 0.006 0.000 2.343 153 V HA -0.254 3.866 4.120 0.000 0.000 0.247 153 V C 2.229 178.338 176.094 0.024 0.000 1.051 153 V CA 1.712 64.019 62.300 0.012 0.000 1.036 153 V CB -0.475 31.345 31.823 -0.006 0.000 0.654 153 V HN 0.209 nan 8.190 nan 0.000 0.451 154 R N -0.039 120.469 120.500 0.013 0.000 2.091 154 R HA -0.224 4.116 4.340 0.000 0.000 0.238 154 R C 2.354 178.681 176.300 0.045 0.000 1.136 154 R CA 1.766 57.880 56.100 0.023 0.000 0.959 154 R CB -0.353 29.952 30.300 0.008 0.000 0.856 154 R HN 0.473 nan 8.270 nan 0.000 0.437 155 E N 1.338 121.558 120.200 0.034 0.000 2.077 155 E HA -0.122 4.228 4.350 0.000 0.000 0.193 155 E C 1.854 178.488 176.600 0.057 0.000 0.989 155 E CA 0.995 57.416 56.400 0.034 0.000 0.800 155 E CB -0.274 29.438 29.700 0.019 0.000 0.746 155 E HN 0.232 nan 8.360 nan 0.000 0.452 156 L N -0.064 121.207 121.223 0.081 0.000 2.046 156 L HA -0.166 4.174 4.340 0.000 0.000 0.208 156 L C 2.407 179.423 176.870 0.243 0.000 1.077 156 L CA 1.167 56.097 54.840 0.151 0.000 0.747 156 L CB -0.272 41.869 42.059 0.137 0.000 0.896 156 L HN 0.286 nan 8.230 nan 0.000 0.432 157 L N -1.054 120.283 121.223 0.190 0.000 2.012 157 L HA -0.253 4.087 4.340 0.000 0.000 0.210 157 L C 2.597 179.649 176.870 0.303 0.000 1.073 157 L CA 1.487 56.481 54.840 0.258 0.000 0.748 157 L CB -0.407 41.739 42.059 0.147 0.000 0.891 157 L HN 0.217 nan 8.230 nan 0.000 0.431 158 S N -0.986 114.814 115.700 0.166 0.000 2.423 158 S HA -0.241 4.229 4.470 0.000 0.000 0.231 158 S C 1.828 176.443 174.600 0.027 0.000 1.014 158 S CA 1.104 59.366 58.200 0.102 0.000 0.965 158 S CB -0.171 63.063 63.200 0.056 0.000 0.785 158 S HN 0.448 nan 8.310 nan 0.000 0.495 159 Q N 0.087 119.871 119.800 -0.027 0.000 2.170 159 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 159 Q C 0.426 176.162 176.000 -0.440 0.000 0.976 159 Q CA 1.342 56.991 55.803 -0.256 0.000 0.858 159 Q CB -0.115 28.417 28.738 -0.344 0.000 0.907 159 Q HN 0.662 nan 8.270 nan 0.000 0.433 160 Y N 0.552 120.922 120.300 0.117 0.000 2.683 160 Y HA 0.143 4.693 4.550 0.000 0.000 0.297 160 Y C -0.347 175.548 175.900 -0.010 0.000 1.147 160 Y CA -0.212 57.954 58.100 0.111 0.000 1.274 160 Y CB 0.699 39.303 38.460 0.240 0.000 1.143 160 Y HN 0.167 nan 8.280 nan 0.000 0.527 161 D N -1.534 118.882 120.400 0.026 0.000 3.077 161 D HA -0.231 4.409 4.640 0.000 0.000 0.212 161 D C -0.412 175.803 176.300 -0.141 0.000 1.125 161 D CA 0.858 54.807 54.000 -0.084 0.000 0.970 161 D CB -1.661 39.045 40.800 -0.156 0.000 1.110 161 D HN 0.262 nan 8.370 nan 0.000 0.419 162 F N 0.680 120.680 119.950 0.083 0.000 2.371 162 F HA 0.311 4.838 4.527 0.000 0.000 0.329 162 F C -1.274 174.571 175.800 0.076 0.000 1.107 162 F CA -1.792 56.254 58.000 0.077 0.000 1.137 162 F CB 0.442 39.501 39.000 0.098 0.000 1.214 162 F HN -0.277 nan 8.300 nan 0.000 0.536 163 P HA 0.048 nan 4.420 nan 0.000 0.241 163 P C 0.704 178.109 177.300 0.176 0.000 1.760 163 P CA 0.295 63.511 63.100 0.194 0.000 1.081 163 P CB -0.038 31.794 31.700 0.220 0.000 1.975 164 G N 2.813 111.701 108.800 0.146 0.000 2.469 164 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 164 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 164 G C 1.071 176.000 174.900 0.049 0.000 1.150 164 G CA 0.553 45.710 45.100 0.094 0.000 0.763 164 G HN 0.264 nan 8.290 nan 0.000 0.561 165 D N 0.219 120.650 120.400 0.051 0.000 2.178 165 D HA -0.066 4.574 4.640 0.000 0.000 0.201 165 D C 1.575 177.889 176.300 0.024 0.000 0.980 165 D CA 1.122 55.141 54.000 0.031 0.000 0.842 165 D CB -0.151 40.670 40.800 0.036 0.000 0.948 165 D HN 0.315 nan 8.370 nan 0.000 0.472 166 D N -0.478 119.952 120.400 0.051 0.000 2.340 166 D HA 0.007 4.647 4.640 0.000 0.000 0.217 166 D C -0.425 175.854 176.300 -0.034 0.000 1.081 166 D CA 0.063 54.094 54.000 0.052 0.000 0.842 166 D CB 0.269 41.152 40.800 0.138 0.000 0.934 166 D HN -0.144 nan 8.370 nan 0.000 0.511 167 T N 2.322 116.827 114.554 -0.081 0.000 2.851 167 T HA 0.261 4.611 4.350 0.000 0.000 0.298 167 T C -2.431 172.017 174.700 -0.420 0.000 0.977 167 T CA -1.075 60.870 62.100 -0.259 0.000 1.126 167 T CB 1.390 70.185 68.868 -0.121 0.000 0.916 167 T HN 0.047 nan 8.240 nan 0.000 0.529 168 P HA 0.264 nan 4.420 nan 0.000 0.267 168 P C -0.710 176.259 177.300 -0.552 0.000 1.205 168 P CA 0.001 62.534 63.100 -0.944 0.000 0.765 168 P CB 0.236 30.916 31.700 -1.700 0.000 0.828 169 I N 3.090 123.431 120.570 -0.382 0.000 2.439 169 I HA 0.253 4.423 4.170 0.000 0.000 0.285 169 I C -0.453 175.584 176.117 -0.132 0.000 1.021 169 I CA -1.067 60.109 61.300 -0.206 0.000 1.091 169 I CB 2.008 39.922 38.000 -0.142 0.000 1.242 169 I HN -0.042 nan 8.210 nan 0.000 0.439 170 V N 6.479 126.337 119.914 -0.093 0.000 2.439 170 V HA 0.401 4.521 4.120 0.000 0.000 0.282 170 V C 0.358 176.277 176.094 -0.292 0.000 1.039 170 V CA -0.644 61.616 62.300 -0.068 0.000 0.913 170 V CB 1.583 33.468 31.823 0.103 0.000 0.983 170 V HN 0.652 nan 8.190 nan 0.000 0.460 171 R N 2.824 123.210 120.500 -0.190 0.000 2.221 171 R HA 0.666 5.006 4.340 0.000 0.000 0.327 171 R C 0.345 176.548 176.300 -0.162 0.000 1.033 171 R CA 0.043 56.023 56.100 -0.201 0.000 0.887 171 R CB 1.414 31.686 30.300 -0.046 0.000 1.057 171 R HN 0.977 nan 8.270 nan 0.000 0.455 172 G N -0.193 108.393 108.800 -0.356 0.000 2.682 172 G HA2 0.338 4.298 3.960 0.000 0.000 0.303 172 G HA3 0.338 4.298 3.960 0.000 0.000 0.303 172 G C -1.525 173.278 174.900 -0.161 0.000 1.341 172 G CA -0.406 44.721 45.100 0.045 0.000 0.784 172 G HN 0.356 nan 8.290 nan 0.000 0.497 173 S N -0.903 114.710 115.700 -0.145 0.000 2.746 173 S HA 0.553 5.023 4.470 0.000 0.000 0.273 173 S C 1.081 175.650 174.600 -0.050 0.000 1.172 173 S CA 0.616 58.568 58.200 -0.415 0.000 1.116 173 S CB 0.882 63.321 63.200 -1.268 0.000 1.057 173 S HN 1.577 nan 8.310 nan 0.000 0.483 174 A N 4.595 127.467 122.820 0.088 0.000 1.933 174 A HA -0.007 4.314 4.320 0.000 0.000 0.218 174 A C 1.878 179.416 177.584 -0.077 0.000 1.175 174 A CA 1.491 53.513 52.037 -0.024 0.000 0.628 174 A CB -0.625 18.333 19.000 -0.071 0.000 0.814 174 A HN 0.808 nan 8.150 nan 0.000 0.444 175 L N -0.101 121.047 121.223 -0.125 0.000 2.005 175 L HA -0.113 4.227 4.340 0.000 0.000 0.207 175 L C 2.185 178.974 176.870 -0.135 0.000 1.072 175 L CA 2.097 56.853 54.840 -0.141 0.000 0.744 175 L CB -0.439 41.521 42.059 -0.164 0.000 0.895 175 L HN 0.238 nan 8.230 nan 0.000 0.433 176 K N -0.234 120.036 120.400 -0.216 0.000 2.211 176 K HA -0.015 4.305 4.320 0.000 0.000 0.203 176 K C 2.001 178.608 176.600 0.012 0.000 1.050 176 K CA 1.146 57.351 56.287 -0.136 0.000 0.945 176 K CB -0.488 31.833 32.500 -0.299 0.000 0.732 176 K HN 0.454 nan 8.250 nan 0.000 0.451 177 A N 1.669 124.505 122.820 0.027 0.000 1.898 177 A HA -0.124 4.196 4.320 0.000 0.000 0.216 177 A C 2.179 179.777 177.584 0.024 0.000 1.181 177 A CA 0.914 53.005 52.037 0.091 0.000 0.620 177 A CB -0.460 18.601 19.000 0.102 0.000 0.819 177 A HN 0.191 nan 8.150 nan 0.000 0.442 178 L N 0.396 121.610 121.223 -0.015 0.000 2.083 178 L HA -0.128 4.212 4.340 0.000 0.000 0.209 178 L C 1.927 178.789 176.870 -0.013 0.000 1.083 178 L CA 2.221 57.048 54.840 -0.023 0.000 0.752 178 L CB -0.637 41.403 42.059 -0.032 0.000 0.899 178 L HN 0.516 nan 8.230 nan 0.000 0.433 179 E N -0.889 119.303 120.200 -0.015 0.000 2.478 179 E HA 0.090 4.440 4.350 0.000 0.000 0.198 179 E C 1.299 177.906 176.600 0.011 0.000 1.046 179 E CA 0.564 56.959 56.400 -0.008 0.000 0.870 179 E CB -0.128 29.561 29.700 -0.017 0.000 0.818 179 E HN 0.668 nan 8.360 nan 0.000 0.527 180 G N 1.905 110.719 108.800 0.024 0.000 2.163 180 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 180 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 180 G C -0.134 174.796 174.900 0.050 0.000 0.991 180 G CA -0.047 45.069 45.100 0.027 0.000 0.653 180 G HN 0.283 nan 8.290 nan 0.000 0.518 181 D N 1.176 121.632 120.400 0.094 0.000 2.342 181 D HA 0.542 5.182 4.640 0.000 0.000 0.260 181 D C 1.692 178.061 176.300 0.115 0.000 1.278 181 D CA 0.577 54.657 54.000 0.133 0.000 0.910 181 D CB 0.892 41.857 40.800 0.274 0.000 1.079 181 D HN 0.406 nan 8.370 nan 0.000 0.496 182 A N 4.696 127.543 122.820 0.045 0.000 1.948 182 A HA -0.231 4.089 4.320 0.000 0.000 0.220 182 A C 1.906 179.482 177.584 -0.014 0.000 1.177 182 A CA 1.457 53.500 52.037 0.010 0.000 0.636 182 A CB -0.296 18.694 19.000 -0.016 0.000 0.815 182 A HN 0.727 nan 8.150 nan 0.000 0.449 183 E N -1.674 118.485 120.200 -0.068 0.000 2.110 183 E HA -0.220 4.130 4.350 0.000 0.000 0.193 183 E C 1.755 178.222 176.600 -0.221 0.000 0.988 183 E CA 1.323 57.594 56.400 -0.215 0.000 0.804 183 E CB -0.199 29.271 29.700 -0.385 0.000 0.745 183 E HN 0.912 nan 8.360 nan 0.000 0.458 184 W N 1.059 122.363 121.300 0.007 0.000 2.523 184 W HA 0.008 4.668 4.660 0.000 0.000 0.278 184 W C 2.024 178.565 176.519 0.036 0.000 1.236 184 W CA 0.056 57.417 57.345 0.028 0.000 1.306 184 W CB 0.248 29.725 29.460 0.029 0.000 1.101 184 W HN 0.037 nan 8.180 nan 0.000 0.577 185 E N 0.543 120.871 120.200 0.214 0.000 2.118 185 E HA -0.218 4.132 4.350 0.000 0.000 0.195 185 E C 2.300 178.947 176.600 0.078 0.000 0.992 185 E CA 1.269 57.735 56.400 0.110 0.000 0.804 185 E CB -0.382 29.342 29.700 0.039 0.000 0.741 185 E HN 0.242 nan 8.360 nan 0.000 0.458 186 A N 1.655 124.505 122.820 0.049 0.000 1.978 186 A HA -0.210 4.110 4.320 0.000 0.000 0.220 186 A C 1.873 179.497 177.584 0.068 0.000 1.170 186 A CA 1.261 53.310 52.037 0.021 0.000 0.636 186 A CB -0.179 18.806 19.000 -0.026 0.000 0.810 186 A HN -0.016 nan 8.150 nan 0.000 0.448 187 K N -0.147 120.336 120.400 0.138 0.000 2.211 187 K HA 0.007 4.328 4.320 0.000 0.000 0.203 187 K C 1.713 178.481 176.600 0.280 0.000 1.050 187 K CA 0.655 57.072 56.287 0.216 0.000 0.945 187 K CB -0.502 32.180 32.500 0.304 0.000 0.732 187 K HN 0.462 nan 8.250 nan 0.000 0.451 188 I N 1.234 121.937 120.570 0.222 0.000 2.252 188 I HA -0.196 3.975 4.170 0.000 0.000 0.245 188 I C 2.281 178.442 176.117 0.072 0.000 1.102 188 I CA 1.067 62.439 61.300 0.119 0.000 1.385 188 I CB -1.026 36.976 38.000 0.003 0.000 1.064 188 I HN 0.045 nan 8.210 nan 0.000 0.414 189 L N 0.260 121.518 121.223 0.059 0.000 2.083 189 L HA -0.198 4.142 4.340 0.000 0.000 0.209 189 L C 2.554 179.459 176.870 0.058 0.000 1.083 189 L CA 1.250 56.125 54.840 0.059 0.000 0.752 189 L CB -0.550 41.528 42.059 0.032 0.000 0.899 189 L HN 0.311 nan 8.230 nan 0.000 0.433 190 E N 0.568 120.806 120.200 0.063 0.000 2.077 190 E HA -0.272 4.078 4.350 0.000 0.000 0.193 190 E C 2.244 178.891 176.600 0.078 0.000 0.989 190 E CA 1.126 57.536 56.400 0.018 0.000 0.800 190 E CB -0.008 29.731 29.700 0.066 0.000 0.746 190 E HN 0.287 nan 8.360 nan 0.000 0.452 191 L N 0.968 122.319 121.223 0.214 0.000 2.012 191 L HA -0.142 4.198 4.340 0.000 0.000 0.210 191 L C 2.314 179.282 176.870 0.163 0.000 1.073 191 L CA 2.282 57.292 54.840 0.284 0.000 0.748 191 L CB -0.731 41.486 42.059 0.262 0.000 0.891 191 L HN 0.187 nan 8.230 nan 0.000 0.431 192 A N -0.739 122.117 122.820 0.061 0.000 1.972 192 A HA -0.077 4.243 4.320 0.000 0.000 0.219 192 A C 2.325 179.931 177.584 0.037 0.000 1.169 192 A CA 1.499 53.541 52.037 0.009 0.000 0.635 192 A CB -1.521 17.492 19.000 0.022 0.000 0.810 192 A HN 0.548 nan 8.150 nan 0.000 0.446 193 G N -1.132 107.668 108.800 0.000 0.000 2.421 193 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 193 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 193 G C 1.416 176.279 174.900 -0.062 0.000 1.171 193 G CA 1.028 46.076 45.100 -0.086 0.000 0.775 193 G HN 0.498 nan 8.290 nan 0.000 0.543 194 F N 0.504 120.498 119.950 0.074 0.000 2.171 194 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 194 F C 2.617 178.497 175.800 0.133 0.000 1.090 194 F CA 0.271 58.327 58.000 0.092 0.000 1.293 194 F CB -0.137 38.890 39.000 0.046 0.000 1.013 194 F HN 0.029 nan 8.300 nan 0.000 0.486 195 L N -0.186 121.195 121.223 0.264 0.000 2.012 195 L HA -0.275 4.065 4.340 0.000 0.000 0.210 195 L C 2.051 179.088 176.870 0.277 0.000 1.073 195 L CA 1.332 56.298 54.840 0.211 0.000 0.748 195 L CB -0.629 41.404 42.059 -0.043 0.000 0.891 195 L HN 0.098 nan 8.230 nan 0.000 0.431 196 D N -0.671 119.871 120.400 0.238 0.000 2.117 196 D HA -0.133 4.507 4.640 0.000 0.000 0.198 196 D C 2.371 178.755 176.300 0.140 0.000 0.982 196 D CA 1.761 55.886 54.000 0.209 0.000 0.828 196 D CB -0.043 40.836 40.800 0.131 0.000 0.967 196 D HN 0.369 nan 8.370 nan 0.000 0.464 197 S N -1.057 114.733 115.700 0.150 0.000 2.439 197 S HA -0.079 4.391 4.470 0.000 0.000 0.224 197 S C 2.020 176.735 174.600 0.192 0.000 1.029 197 S CA 0.016 58.302 58.200 0.143 0.000 0.946 197 S CB -0.368 62.910 63.200 0.129 0.000 0.797 197 S HN 0.251 nan 8.310 nan 0.000 0.504 198 Y N 1.963 122.330 120.300 0.113 0.000 2.389 198 Y HA 0.471 5.021 4.550 -0.000 0.000 0.292 198 Y C 0.421 176.208 175.900 -0.188 0.000 1.117 198 Y CA -0.578 57.541 58.100 0.032 0.000 1.195 198 Y CB 0.051 38.578 38.460 0.111 0.000 1.076 198 Y HN 0.145 nan 8.280 nan 0.000 0.548 199 I N 3.908 124.402 120.570 -0.127 0.000 2.337 199 I HA 0.201 4.371 4.170 0.000 0.000 0.291 199 I C -2.184 173.775 176.117 -0.264 0.000 1.046 199 I CA -1.985 59.096 61.300 -0.366 0.000 1.324 199 I CB 0.638 38.617 38.000 -0.035 0.000 1.409 199 I HN 0.052 nan 8.210 nan 0.000 0.494 200 P HA 0.043 nan 4.420 nan 0.000 0.272 200 P C -0.549 176.710 177.300 -0.068 0.000 1.230 200 P CA -0.546 62.453 63.100 -0.169 0.000 0.788 200 P CB 0.471 32.088 31.700 -0.138 0.000 0.949 201 E N 2.633 122.814 120.200 -0.031 0.000 2.417 201 E HA 0.080 4.430 4.350 0.000 0.000 0.261 201 E C -1.925 174.684 176.600 0.015 0.000 1.000 201 E CA -1.296 55.098 56.400 -0.009 0.000 0.919 201 E CB -0.590 29.107 29.700 -0.006 0.000 0.955 201 E HN 0.260 nan 8.360 nan 0.000 0.455 202 P HA -0.006 nan 4.420 nan 0.000 0.269 202 P C -0.836 176.491 177.300 0.044 0.000 1.209 202 P CA -0.072 63.060 63.100 0.055 0.000 0.776 202 P CB 0.607 32.347 31.700 0.066 0.000 0.876 203 E N 2.281 122.510 120.200 0.049 0.000 2.384 203 E HA 0.021 4.371 4.350 0.000 0.000 0.266 203 E C -0.099 176.520 176.600 0.033 0.000 1.012 203 E CA -0.371 56.052 56.400 0.038 0.000 0.901 203 E CB 0.460 30.184 29.700 0.039 0.000 0.967 203 E HN 0.202 nan 8.360 nan 0.000 0.435 204 R N 2.315 122.831 120.500 0.026 0.000 2.459 204 R HA 0.192 4.532 4.340 0.000 0.000 0.281 204 R C 0.690 177.003 176.300 0.022 0.000 1.050 204 R CA 0.377 56.490 56.100 0.021 0.000 1.055 204 R CB 1.375 31.685 30.300 0.015 0.000 1.045 204 R HN 0.752 nan 8.270 nan 0.000 0.495 205 A N 3.057 125.888 122.820 0.019 0.000 1.917 205 A HA -0.217 4.104 4.320 0.000 0.000 0.219 205 A C 1.940 179.543 177.584 0.032 0.000 1.182 205 A CA 1.544 53.594 52.037 0.021 0.000 0.633 205 A CB -0.440 18.569 19.000 0.015 0.000 0.819 205 A HN 0.693 nan 8.150 nan 0.000 0.448 206 I N 0.089 120.677 120.570 0.030 0.000 2.423 206 I HA -0.187 3.983 4.170 0.000 0.000 0.254 206 I C 0.747 176.888 176.117 0.041 0.000 1.151 206 I CA 1.645 62.968 61.300 0.038 0.000 1.421 206 I CB -0.194 37.822 38.000 0.027 0.000 1.079 206 I HN 0.242 nan 8.210 nan 0.000 0.431 207 D N 0.244 120.664 120.400 0.034 0.000 2.339 207 D HA 0.051 4.691 4.640 0.000 0.000 0.217 207 D C 0.630 176.952 176.300 0.037 0.000 1.050 207 D CA 0.300 54.319 54.000 0.033 0.000 0.856 207 D CB 0.163 40.979 40.800 0.027 0.000 0.922 207 D HN 0.372 nan 8.370 nan 0.000 0.518 208 K N 0.971 121.395 120.400 0.040 0.000 2.132 208 K HA 0.378 4.698 4.320 0.000 0.000 0.241 208 K C -2.530 174.101 176.600 0.052 0.000 1.000 208 K CA -1.808 54.501 56.287 0.037 0.000 0.911 208 K CB 0.646 33.161 32.500 0.025 0.000 1.093 208 K HN -0.208 nan 8.250 nan 0.000 0.460 209 P HA -0.070 nan 4.420 nan 0.000 0.268 209 P C -0.585 176.765 177.300 0.083 0.000 1.204 209 P CA -0.099 63.042 63.100 0.068 0.000 0.768 209 P CB 0.178 31.904 31.700 0.042 0.000 0.842 210 F N 4.781 124.733 119.950 0.002 0.000 2.629 210 F HA 0.239 4.766 4.527 -0.000 0.000 0.369 210 F C -0.459 175.342 175.800 0.001 0.000 1.125 210 F CA 0.463 58.465 58.000 0.002 0.000 1.330 210 F CB 0.124 39.125 39.000 0.001 0.000 1.071 210 F HN 0.143 nan 8.300 nan 0.000 0.595 211 L N 8.667 129.257 121.223 -1.055 0.000 2.641 211 L HA 0.481 4.821 4.340 0.000 0.000 0.261 211 L C -2.239 174.160 176.870 -0.786 0.000 0.926 211 L CA -0.687 53.632 54.840 -0.869 0.000 0.917 211 L CB 1.684 43.532 42.059 -0.352 0.000 1.361 211 L HN 0.854 nan 8.230 nan 0.000 0.417 212 L N 7.157 127.981 121.223 -0.665 0.000 2.457 212 L HA 0.609 4.949 4.340 0.000 0.000 0.266 212 L C -2.518 174.268 176.870 -0.139 0.000 0.979 212 L CA -1.067 53.608 54.840 -0.275 0.000 0.857 212 L CB 2.433 44.447 42.059 -0.075 0.000 1.213 212 L HN 0.393 nan 8.230 nan 0.000 0.418 213 P HA 0.181 nan 4.420 nan 0.000 0.271 213 P C -0.576 176.708 177.300 -0.027 0.000 1.226 213 P CA 0.294 63.360 63.100 -0.056 0.000 0.765 213 P CB 0.535 32.214 31.700 -0.035 0.000 0.835 214 I N 3.963 124.516 120.570 -0.029 0.000 2.379 214 I HA 0.026 4.196 4.170 0.000 0.000 0.290 214 I C 1.541 177.649 176.117 -0.015 0.000 1.063 214 I CA 0.151 61.443 61.300 -0.014 0.000 1.351 214 I CB 0.725 38.710 38.000 -0.025 0.000 1.410 214 I HN 0.401 nan 8.210 nan 0.000 0.505 215 E N 3.637 123.839 120.200 0.004 0.000 2.140 215 E HA 0.052 4.402 4.350 0.000 0.000 0.191 215 E C 0.021 176.609 176.600 -0.019 0.000 0.973 215 E CA 0.699 57.105 56.400 0.009 0.000 0.829 215 E CB 0.426 30.150 29.700 0.041 0.000 0.781 215 E HN 0.583 nan 8.360 nan 0.000 0.466 216 D N -0.618 119.759 120.400 -0.038 0.000 2.596 216 D HA 0.363 5.003 4.640 0.000 0.000 0.262 216 D C -1.650 174.514 176.300 -0.226 0.000 1.210 216 D CA -0.717 53.189 54.000 -0.157 0.000 0.873 216 D CB 2.931 43.651 40.800 -0.133 0.000 1.408 216 D HN -0.152 nan 8.370 nan 0.000 0.441 217 V N 1.632 121.247 119.914 -0.497 0.000 2.808 217 V HA 0.706 4.826 4.120 0.000 0.000 0.308 217 V C -1.691 173.994 176.094 -0.683 0.000 1.099 217 V CA -0.429 61.643 62.300 -0.380 0.000 0.920 217 V CB 1.402 33.104 31.823 -0.202 0.000 1.014 217 V HN 0.458 nan 8.190 nan 0.000 0.425 218 F N 3.366 123.311 119.950 -0.007 0.000 2.565 218 F HA 0.606 5.133 4.527 0.000 0.000 0.313 218 F C 0.364 176.157 175.800 -0.012 0.000 1.091 218 F CA -0.632 57.361 58.000 -0.011 0.000 0.915 218 F CB 2.425 41.415 39.000 -0.017 0.000 1.208 218 F HN 0.449 nan 8.300 nan 0.000 0.453 219 S N 3.487 119.288 115.700 0.169 0.000 2.452 219 S HA 0.639 5.109 4.470 0.000 0.000 0.284 219 S C -0.603 174.053 174.600 0.092 0.000 1.171 219 S CA -0.328 57.926 58.200 0.091 0.000 1.064 219 S CB 0.043 63.275 63.200 0.053 0.000 0.967 219 S HN 0.572 nan 8.310 nan 0.000 0.484 220 I N 3.329 123.936 120.570 0.062 0.000 3.067 220 I HA 0.372 4.542 4.170 0.000 0.000 0.312 220 I C 1.299 177.423 176.117 0.013 0.000 1.073 220 I CA -0.422 60.898 61.300 0.034 0.000 1.016 220 I CB 1.883 39.902 38.000 0.031 0.000 1.227 220 I HN 0.784 nan 8.210 nan 0.000 0.456 221 S N 2.536 118.234 115.700 -0.003 0.000 3.945 221 S HA -0.346 4.124 4.470 0.000 0.000 0.538 221 S C 1.392 175.991 174.600 -0.002 0.000 0.919 221 S CA 2.214 60.409 58.200 -0.007 0.000 3.394 221 S CB -1.452 61.740 63.200 -0.013 0.000 2.354 221 S HN 1.019 nan 8.310 nan 0.000 0.491 222 G N 0.307 109.105 108.800 -0.003 0.000 2.476 222 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 222 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 222 G C 1.231 176.131 174.900 0.001 0.000 1.164 222 G CA 2.067 47.166 45.100 -0.002 0.000 0.768 222 G HN 0.643 nan 8.290 nan 0.000 0.560 223 R N -1.637 118.866 120.500 0.004 0.000 2.208 223 R HA 0.115 4.455 4.340 0.000 0.000 0.131 223 R C 0.790 177.095 176.300 0.008 0.000 0.610 223 R CA 0.831 56.934 56.100 0.005 0.000 1.080 223 R CB -0.725 29.576 30.300 0.002 0.000 1.294 223 R HN 0.398 nan 8.270 nan 0.000 0.476 224 G N 0.365 109.172 108.800 0.011 0.000 2.467 224 G HA2 0.387 4.347 3.960 0.000 0.000 0.257 224 G HA3 0.387 4.347 3.960 0.000 0.000 0.257 224 G C -0.449 174.467 174.900 0.027 0.000 1.227 224 G CA 0.464 45.573 45.100 0.015 0.000 0.835 224 G HN 0.235 nan 8.290 nan 0.000 0.556 225 T N -1.045 113.526 114.554 0.027 0.000 2.824 225 T HA 0.531 4.881 4.350 0.000 0.000 0.280 225 T C -0.422 174.307 174.700 0.048 0.000 0.995 225 T CA -0.767 61.356 62.100 0.039 0.000 1.009 225 T CB 1.609 70.489 68.868 0.020 0.000 0.955 225 T HN 0.797 nan 8.240 nan 0.000 0.452 226 V N 5.448 125.411 119.914 0.082 0.000 2.513 226 V HA 0.800 4.920 4.120 0.000 0.000 0.299 226 V C -0.418 175.737 176.094 0.102 0.000 1.035 226 V CA -0.555 61.802 62.300 0.095 0.000 0.889 226 V CB 1.529 33.420 31.823 0.112 0.000 0.988 226 V HN 1.065 nan 8.190 nan 0.000 0.440 227 V N 3.498 123.459 119.914 0.079 0.000 2.555 227 V HA 0.900 5.021 4.120 0.000 0.000 0.302 227 V C -0.055 176.093 176.094 0.091 0.000 1.038 227 V CA -0.002 62.334 62.300 0.060 0.000 0.887 227 V CB 1.373 33.216 31.823 0.033 0.000 0.991 227 V HN 1.044 nan 8.190 nan 0.000 0.434 228 T N 0.818 115.429 114.554 0.096 0.000 2.918 228 T HA 0.995 5.345 4.350 0.000 0.000 0.286 228 T C 0.160 174.908 174.700 0.081 0.000 1.026 228 T CA -0.127 62.041 62.100 0.113 0.000 1.031 228 T CB 1.571 70.538 68.868 0.166 0.000 1.046 228 T HN 1.996 nan 8.240 nan 0.000 0.479 229 G N 0.450 109.300 108.800 0.084 0.000 2.320 229 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 229 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 229 G C -1.788 173.154 174.900 0.070 0.000 1.306 229 G CA -1.230 43.909 45.100 0.065 0.000 0.836 229 G HN 0.839 nan 8.290 nan 0.000 0.517 230 R N -0.282 120.250 120.500 0.053 0.000 2.368 230 R HA 0.606 4.946 4.340 0.000 0.000 0.302 230 R C -0.334 175.997 176.300 0.051 0.000 1.002 230 R CA -0.542 55.590 56.100 0.054 0.000 0.929 230 R CB 1.528 31.852 30.300 0.040 0.000 1.073 230 R HN 0.332 nan 8.270 nan 0.000 0.464 231 V N 5.650 125.613 119.914 0.082 0.000 2.403 231 V HA -0.008 4.112 4.120 0.000 0.000 0.265 231 V C 0.918 177.035 176.094 0.038 0.000 1.034 231 V CA 0.245 62.607 62.300 0.103 0.000 1.036 231 V CB 0.897 32.836 31.823 0.193 0.000 1.032 231 V HN 0.888 nan 8.190 nan 0.000 0.478 232 E N 3.642 123.828 120.200 -0.024 0.000 2.112 232 E HA 0.022 4.372 4.350 0.000 0.000 0.190 232 E C 0.871 177.463 176.600 -0.014 0.000 0.979 232 E CA 0.737 57.123 56.400 -0.024 0.000 0.814 232 E CB 0.287 29.958 29.700 -0.048 0.000 0.762 232 E HN 0.547 nan 8.360 nan 0.000 0.460 233 R N -1.736 118.747 120.500 -0.028 0.000 2.740 233 R HA 0.492 4.832 4.340 0.000 0.000 0.273 233 R C 0.158 176.514 176.300 0.093 0.000 0.998 233 R CA 0.306 56.412 56.100 0.010 0.000 0.900 233 R CB 1.998 32.279 30.300 -0.033 0.000 1.223 233 R HN 0.175 nan 8.270 nan 0.000 0.466 234 G N 1.716 110.583 108.800 0.112 0.000 2.575 234 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 234 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 234 G C -0.653 174.371 174.900 0.207 0.000 1.264 234 G CA 0.139 45.336 45.100 0.162 0.000 0.935 234 G HN 0.544 nan 8.290 nan 0.000 0.568 235 I N -0.495 120.187 120.570 0.187 0.000 2.722 235 I HA 0.545 4.715 4.170 0.000 0.000 0.295 235 I C -0.724 175.273 176.117 -0.200 0.000 1.161 235 I CA -0.834 60.495 61.300 0.049 0.000 1.032 235 I CB 2.070 40.073 38.000 0.005 0.000 1.244 235 I HN 0.659 nan 8.210 nan 0.000 0.421 236 I N 5.664 125.980 120.570 -0.423 0.000 2.378 236 I HA 0.436 4.606 4.170 0.000 0.000 0.291 236 I C -0.849 175.069 176.117 -0.330 0.000 0.992 236 I CA -0.106 60.754 61.300 -0.734 0.000 1.154 236 I CB 0.882 38.093 38.000 -1.315 0.000 1.315 236 I HN 0.432 nan 8.210 nan 0.000 0.448 237 K N 5.465 125.722 120.400 -0.238 0.000 2.156 237 K HA 0.580 4.901 4.320 0.000 0.000 0.250 237 K C -0.968 175.561 176.600 -0.119 0.000 0.955 237 K CA -1.027 55.178 56.287 -0.138 0.000 0.855 237 K CB 2.067 34.512 32.500 -0.092 0.000 1.101 237 K HN 0.400 nan 8.250 nan 0.000 0.434 238 V N 2.008 121.872 119.914 -0.082 0.000 2.673 238 V HA 0.084 4.204 4.120 0.000 0.000 0.303 238 V C 1.330 177.391 176.094 -0.054 0.000 1.046 238 V CA 1.921 64.183 62.300 -0.062 0.000 1.126 238 V CB 0.504 32.302 31.823 -0.043 0.000 0.934 238 V HN 1.154 nan 8.190 nan 0.000 0.487 239 G N 3.689 112.460 108.800 -0.048 0.000 2.213 239 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 239 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 239 G C 0.102 174.977 174.900 -0.041 0.000 0.991 239 G CA 0.139 45.217 45.100 -0.037 0.000 0.629 239 G HN 0.648 nan 8.290 nan 0.000 0.517 240 E N 0.827 120.992 120.200 -0.059 0.000 2.349 240 E HA 0.485 4.835 4.350 0.000 0.000 0.262 240 E C 0.027 176.599 176.600 -0.046 0.000 1.088 240 E CA -0.405 55.960 56.400 -0.057 0.000 0.899 240 E CB 0.943 30.591 29.700 -0.088 0.000 1.044 240 E HN 0.479 nan 8.360 nan 0.000 0.420 241 E N 0.736 120.921 120.200 -0.024 0.000 2.313 241 E HA 0.324 4.674 4.350 0.000 0.000 0.272 241 E C -0.742 175.868 176.600 0.017 0.000 1.038 241 E CA -0.568 55.829 56.400 -0.005 0.000 0.863 241 E CB 1.545 31.246 29.700 0.002 0.000 1.060 241 E HN 0.248 nan 8.360 nan 0.000 0.402 242 V N -0.926 119.009 119.914 0.036 0.000 3.007 242 V HA 0.517 4.637 4.120 0.000 0.000 0.311 242 V C -0.692 175.438 176.094 0.060 0.000 1.120 242 V CA -1.006 61.346 62.300 0.086 0.000 0.980 242 V CB 1.987 33.890 31.823 0.134 0.000 1.033 242 V HN 0.606 nan 8.190 nan 0.000 0.429 243 E N 1.901 122.139 120.200 0.062 0.000 2.204 243 E HA 0.634 4.984 4.350 0.000 0.000 0.276 243 E C -1.121 175.489 176.600 0.017 0.000 0.974 243 E CA -0.749 55.665 56.400 0.023 0.000 0.815 243 E CB 2.299 32.002 29.700 0.005 0.000 1.119 243 E HN 0.701 nan 8.360 nan 0.000 0.393 244 I N 3.576 124.144 120.570 -0.003 0.000 2.306 244 I HA 0.208 4.378 4.170 0.000 0.000 0.288 244 I C -0.806 175.287 176.117 -0.040 0.000 1.036 244 I CA -0.614 60.676 61.300 -0.016 0.000 1.221 244 I CB 0.876 38.867 38.000 -0.015 0.000 1.385 244 I HN 0.118 nan 8.210 nan 0.000 0.472 245 V N 5.207 125.087 119.914 -0.057 0.000 2.513 245 V HA 0.948 5.068 4.120 0.000 0.000 0.299 245 V C 0.431 176.470 176.094 -0.093 0.000 1.035 245 V CA -0.513 61.740 62.300 -0.078 0.000 0.889 245 V CB 1.307 33.077 31.823 -0.089 0.000 0.988 245 V HN 1.014 nan 8.190 nan 0.000 0.440 246 G N 3.265 112.004 108.800 -0.101 0.000 2.539 246 G HA2 0.235 4.195 3.960 0.000 0.000 0.686 246 G HA3 0.235 4.195 3.960 0.000 0.000 0.686 246 G C -0.290 174.553 174.900 -0.095 0.000 1.258 246 G CA -0.426 44.610 45.100 -0.107 0.000 0.846 246 G HN 1.029 nan 8.290 nan 0.000 0.647 247 I N -1.962 118.555 120.570 -0.089 0.000 4.381 247 I HA -0.291 3.879 4.170 0.000 0.000 0.070 247 I C 1.313 177.365 176.117 -0.108 0.000 0.586 247 I CA 2.995 64.226 61.300 -0.116 0.000 1.055 247 I CB -1.918 35.977 38.000 -0.176 0.000 0.943 247 I HN 1.335 nan 8.210 nan 0.000 0.171 248 K N 1.698 122.043 120.400 -0.092 0.000 2.261 248 K HA 0.548 4.868 4.320 0.000 0.000 0.242 248 K C 0.089 176.655 176.600 -0.057 0.000 1.083 248 K CA -0.817 55.429 56.287 -0.068 0.000 0.880 248 K CB 1.807 34.263 32.500 -0.073 0.000 1.353 248 K HN 0.071 nan 8.250 nan 0.000 0.486 249 E N 1.434 121.607 120.200 -0.045 0.000 2.442 249 E HA -0.004 4.346 4.350 0.000 0.000 0.262 249 E C -0.572 176.001 176.600 -0.046 0.000 1.004 249 E CA 0.478 56.852 56.400 -0.043 0.000 0.928 249 E CB 0.650 30.331 29.700 -0.033 0.000 0.937 249 E HN 0.412 nan 8.360 nan 0.000 0.446 250 T N 4.232 118.756 114.554 -0.050 0.000 2.940 250 T HA 0.030 4.380 4.350 0.000 0.000 0.309 250 T C 0.002 174.682 174.700 -0.034 0.000 1.056 250 T CA 0.213 62.285 62.100 -0.047 0.000 1.137 250 T CB 0.476 69.314 68.868 -0.050 0.000 0.976 250 T HN 0.352 nan 8.240 nan 0.000 0.547 251 Q N 1.424 121.207 119.800 -0.028 0.000 2.387 251 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 251 Q C -0.501 175.492 176.000 -0.011 0.000 1.089 251 Q CA -1.116 54.675 55.803 -0.020 0.000 0.824 251 Q CB 1.932 30.659 28.738 -0.019 0.000 1.367 251 Q HN 0.263 nan 8.270 nan 0.000 0.443 252 K N 0.890 121.286 120.400 -0.007 0.000 2.164 252 K HA 0.661 4.982 4.320 0.000 0.000 0.258 252 K C -0.884 175.717 176.600 0.002 0.000 0.951 252 K CA -0.176 56.111 56.287 -0.000 0.000 0.844 252 K CB 2.048 34.547 32.500 -0.001 0.000 1.099 252 K HN 0.617 nan 8.250 nan 0.000 0.435 253 S N 0.281 115.986 115.700 0.008 0.000 2.705 253 S HA 0.596 5.066 4.470 0.000 0.000 0.280 253 S C -1.422 173.181 174.600 0.005 0.000 1.174 253 S CA -0.469 57.735 58.200 0.006 0.000 0.823 253 S CB 1.576 64.782 63.200 0.010 0.000 1.162 253 S HN 0.451 nan 8.310 nan 0.000 0.487 254 T N 1.271 115.824 114.554 -0.001 0.000 2.861 254 T HA 0.401 4.752 4.350 0.000 0.000 0.287 254 T C -0.528 174.163 174.700 -0.014 0.000 1.003 254 T CA -0.387 61.708 62.100 -0.009 0.000 0.977 254 T CB 1.030 69.891 68.868 -0.012 0.000 0.996 254 T HN 0.787 nan 8.240 nan 0.000 0.448 255 C N 4.322 123.604 119.300 -0.029 0.000 2.555 255 C HA 0.416 4.876 4.460 0.000 0.000 0.385 255 C C 1.824 176.794 174.990 -0.034 0.000 1.296 255 C CA 0.118 59.112 59.018 -0.039 0.000 1.757 255 C CB -1.533 26.156 27.740 -0.084 0.000 2.445 255 C HN 1.049 nan 8.230 nan 0.000 0.571 256 T N 2.167 116.708 114.554 -0.022 0.000 3.085 256 T HA 0.499 4.849 4.350 0.000 0.000 0.264 256 T C 0.450 175.140 174.700 -0.017 0.000 1.019 256 T CA 0.349 62.438 62.100 -0.018 0.000 0.910 256 T CB 0.058 68.919 68.868 -0.011 0.000 1.059 256 T HN 1.479 nan 8.240 nan 0.000 0.542 257 G N 0.144 108.932 108.800 -0.020 0.000 2.498 257 G HA2 0.482 4.442 3.960 0.000 0.000 0.301 257 G HA3 0.482 4.442 3.960 0.000 0.000 0.301 257 G C -2.011 172.881 174.900 -0.014 0.000 1.577 257 G CA -0.604 44.487 45.100 -0.015 0.000 0.868 257 G HN 0.293 nan 8.290 nan 0.000 0.599 258 V N 1.632 121.538 119.914 -0.013 0.000 2.577 258 V HA 0.735 4.855 4.120 0.000 0.000 0.303 258 V C -0.331 175.767 176.094 0.007 0.000 1.042 258 V CA -0.728 61.569 62.300 -0.005 0.000 0.872 258 V CB 1.543 33.354 31.823 -0.020 0.000 0.998 258 V HN 1.008 nan 8.190 nan 0.000 0.423 259 E N 5.062 125.273 120.200 0.019 0.000 2.367 259 E HA 0.777 5.127 4.350 0.000 0.000 0.273 259 E C -1.530 175.097 176.600 0.045 0.000 0.903 259 E CA -1.164 55.251 56.400 0.024 0.000 0.764 259 E CB 3.034 32.740 29.700 0.010 0.000 1.252 259 E HN 0.505 nan 8.360 nan 0.000 0.446 260 M N 3.133 122.772 119.600 0.064 0.000 2.035 260 M HA 0.298 4.778 4.480 0.000 0.000 0.286 260 M C -0.884 175.533 176.300 0.194 0.000 0.907 260 M CA -0.525 54.839 55.300 0.106 0.000 0.935 260 M CB 0.626 33.277 32.600 0.085 0.000 1.557 260 M HN 0.846 nan 8.290 nan 0.000 0.426 261 F N 1.293 121.237 119.950 -0.010 0.000 2.369 261 F HA -0.452 4.075 4.527 0.000 0.000 0.581 261 F C 1.050 176.836 175.800 -0.023 0.000 1.044 261 F CA 2.162 60.150 58.000 -0.019 0.000 1.260 261 F CB -0.354 38.637 39.000 -0.015 0.000 2.263 261 F HN 0.588 nan 8.300 nan 0.000 0.231 262 R N 0.284 120.957 120.500 0.289 0.000 2.362 262 R HA 0.116 4.456 4.340 0.000 0.000 0.227 262 R C -0.466 175.887 176.300 0.089 0.000 0.905 262 R CA -0.015 56.157 56.100 0.119 0.000 1.067 262 R CB 0.158 30.554 30.300 0.160 0.000 1.078 262 R HN 0.042 nan 8.270 nan 0.000 0.516 263 K N 1.798 122.261 120.400 0.106 0.000 2.258 263 K HA 0.240 4.560 4.320 0.000 0.000 0.284 263 K C -0.179 176.445 176.600 0.039 0.000 1.051 263 K CA -0.145 56.179 56.287 0.061 0.000 0.923 263 K CB 1.142 33.675 32.500 0.055 0.000 1.046 263 K HN 0.036 nan 8.250 nan 0.000 0.474 264 L N 5.349 126.585 121.223 0.022 0.000 2.257 264 L HA 0.430 4.770 4.340 0.000 0.000 0.290 264 L C 0.113 176.987 176.870 0.007 0.000 1.044 264 L CA -0.576 54.270 54.840 0.010 0.000 0.810 264 L CB 0.262 42.322 42.059 0.003 0.000 1.193 264 L HN 0.259 nan 8.230 nan 0.000 0.425 265 L N 1.556 122.781 121.223 0.005 0.000 2.313 265 L HA 0.474 4.814 4.340 0.000 0.000 0.268 265 L C 0.506 177.369 176.870 -0.011 0.000 1.010 265 L CA -0.829 54.010 54.840 -0.001 0.000 0.814 265 L CB 1.396 43.457 42.059 0.003 0.000 1.304 265 L HN 0.532 nan 8.230 nan 0.000 0.441 266 D N -1.171 119.220 120.400 -0.016 0.000 2.350 266 D HA 0.008 4.648 4.640 0.000 0.000 0.213 266 D C 0.079 176.356 176.300 -0.038 0.000 1.031 266 D CA 0.195 54.181 54.000 -0.025 0.000 0.861 266 D CB 0.341 41.128 40.800 -0.021 0.000 0.926 266 D HN 0.742 nan 8.370 nan 0.000 0.520 267 E N -1.901 118.278 120.200 -0.036 0.000 2.416 267 E HA 0.555 4.905 4.350 0.000 0.000 0.280 267 E C -1.192 175.385 176.600 -0.038 0.000 1.055 267 E CA -1.405 54.962 56.400 -0.055 0.000 0.825 267 E CB 0.918 30.587 29.700 -0.052 0.000 1.312 267 E HN -0.028 nan 8.360 nan 0.000 0.452 268 G N 0.950 109.717 108.800 -0.055 0.000 2.590 268 G HA2 0.637 4.597 3.960 0.000 0.000 0.310 268 G HA3 0.637 4.597 3.960 0.000 0.000 0.310 268 G C -1.013 173.899 174.900 0.020 0.000 1.347 268 G CA -0.879 44.219 45.100 -0.004 0.000 0.963 268 G HN 0.405 nan 8.290 nan 0.000 0.494 269 R N 1.364 121.891 120.500 0.045 0.000 2.832 269 R HA 0.715 5.055 4.340 0.000 0.000 0.271 269 R C 0.176 176.523 176.300 0.078 0.000 0.996 269 R CA -0.870 55.266 56.100 0.060 0.000 0.977 269 R CB 1.859 32.179 30.300 0.033 0.000 1.168 269 R HN 0.662 nan 8.270 nan 0.000 0.482 270 A N 0.999 123.869 122.820 0.083 0.000 2.592 270 A HA 0.266 4.586 4.320 0.000 0.000 0.250 270 A C 1.370 178.979 177.584 0.041 0.000 1.017 270 A CA 1.314 53.390 52.037 0.065 0.000 0.794 270 A CB -0.982 18.047 19.000 0.048 0.000 0.917 270 A HN 1.059 nan 8.150 nan 0.000 0.515 271 G N 1.891 110.714 108.800 0.039 0.000 2.194 271 G HA2 -0.189 3.772 3.960 0.000 0.000 0.236 271 G HA3 -0.189 3.772 3.960 0.000 0.000 0.236 271 G C -0.014 174.905 174.900 0.031 0.000 0.987 271 G CA 0.406 45.521 45.100 0.025 0.000 0.635 271 G HN 0.893 nan 8.290 nan 0.000 0.520 272 E N 0.218 120.445 120.200 0.045 0.000 2.242 272 E HA 0.497 4.847 4.350 0.000 0.000 0.275 272 E C -0.510 176.126 176.600 0.059 0.000 1.002 272 E CA -0.705 55.723 56.400 0.046 0.000 0.841 272 E CB 0.748 30.476 29.700 0.047 0.000 1.109 272 E HN 0.255 nan 8.360 nan 0.000 0.394 273 N N 1.389 120.124 118.700 0.058 0.000 2.420 273 N HA 0.203 4.943 4.740 0.000 0.000 0.249 273 N C -0.878 174.679 175.510 0.078 0.000 1.033 273 N CA -0.274 52.818 53.050 0.069 0.000 0.944 273 N CB 0.947 39.475 38.487 0.069 0.000 1.113 273 N HN 0.265 nan 8.380 nan 0.000 0.502 274 V N -0.573 119.391 119.914 0.084 0.000 3.164 274 V HA 0.935 5.055 4.120 0.000 0.000 0.313 274 V C 0.313 176.458 176.094 0.085 0.000 1.188 274 V CA -1.069 61.279 62.300 0.080 0.000 1.058 274 V CB 1.468 33.335 31.823 0.074 0.000 1.110 274 V HN 0.437 nan 8.190 nan 0.000 0.453 275 G N -0.208 108.634 108.800 0.071 0.000 2.470 275 G HA2 0.614 4.574 3.960 0.000 0.000 0.320 275 G HA3 0.614 4.574 3.960 0.000 0.000 0.320 275 G C -1.273 173.665 174.900 0.062 0.000 1.245 275 G CA -0.613 44.533 45.100 0.077 0.000 0.935 275 G HN 0.949 nan 8.290 nan 0.000 0.476 276 V N 3.889 123.845 119.914 0.070 0.000 2.357 276 V HA 0.313 4.433 4.120 0.000 0.000 0.284 276 V C 0.271 176.390 176.094 0.043 0.000 1.018 276 V CA -0.623 61.707 62.300 0.051 0.000 0.841 276 V CB 1.295 33.163 31.823 0.074 0.000 0.991 276 V HN 0.608 nan 8.190 nan 0.000 0.437 277 L N 6.230 127.467 121.223 0.023 0.000 2.319 277 L HA 0.426 4.767 4.340 0.000 0.000 0.280 277 L C -0.436 176.442 176.870 0.013 0.000 1.099 277 L CA -0.060 54.793 54.840 0.020 0.000 0.828 277 L CB 0.815 42.880 42.059 0.010 0.000 1.150 277 L HN 0.451 nan 8.230 nan 0.000 0.442 278 L N 4.872 126.106 121.223 0.018 0.000 2.307 278 L HA 0.495 4.835 4.340 0.000 0.000 0.284 278 L C 0.152 177.026 176.870 0.007 0.000 1.023 278 L CA -0.556 54.292 54.840 0.013 0.000 0.810 278 L CB 1.746 43.816 42.059 0.018 0.000 1.231 278 L HN 0.563 nan 8.230 nan 0.000 0.423 279 R N 1.577 122.079 120.500 0.002 0.000 2.308 279 R HA 0.358 4.698 4.340 0.000 0.000 0.305 279 R C 0.874 177.174 176.300 -0.000 0.000 1.053 279 R CA 0.678 56.778 56.100 -0.000 0.000 0.957 279 R CB 0.968 31.266 30.300 -0.003 0.000 1.022 279 R HN 0.888 nan 8.270 nan 0.000 0.461 280 G N 4.006 112.806 108.800 -0.001 0.000 2.225 280 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 280 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 280 G C -0.174 174.724 174.900 -0.003 0.000 1.024 280 G CA 0.102 45.200 45.100 -0.002 0.000 0.784 280 G HN 0.387 nan 8.290 nan 0.000 0.507 281 I N -0.198 120.370 120.570 -0.002 0.000 2.433 281 I HA 0.468 4.638 4.170 0.000 0.000 0.292 281 I C 0.383 176.497 176.117 -0.005 0.000 1.001 281 I CA -1.600 59.697 61.300 -0.005 0.000 1.119 281 I CB 1.707 39.704 38.000 -0.004 0.000 1.289 281 I HN 0.075 nan 8.210 nan 0.000 0.438 282 K N 4.286 124.680 120.400 -0.009 0.000 2.090 282 K HA 0.454 4.774 4.320 0.000 0.000 0.249 282 K C 1.156 177.747 176.600 -0.015 0.000 0.995 282 K CA -0.789 55.492 56.287 -0.009 0.000 0.914 282 K CB 1.499 33.993 32.500 -0.010 0.000 1.057 282 K HN 0.276 nan 8.250 nan 0.000 0.462 283 R N 1.858 122.348 120.500 -0.016 0.000 2.117 283 R HA -0.190 4.150 4.340 0.000 0.000 0.243 283 R C 1.421 177.698 176.300 -0.039 0.000 1.143 283 R CA 1.902 57.984 56.100 -0.029 0.000 0.968 283 R CB 0.044 30.328 30.300 -0.027 0.000 0.863 283 R HN 0.847 nan 8.270 nan 0.000 0.444 284 E N 0.099 120.280 120.200 -0.032 0.000 2.502 284 E HA -0.121 4.229 4.350 0.000 0.000 0.194 284 E C 0.370 176.947 176.600 -0.038 0.000 1.062 284 E CA 0.667 57.045 56.400 -0.036 0.000 0.867 284 E CB 0.068 29.751 29.700 -0.028 0.000 0.888 284 E HN 0.464 nan 8.360 nan 0.000 0.510 285 E N 0.551 120.730 120.200 -0.035 0.000 2.489 285 E HA 0.116 4.466 4.350 0.000 0.000 0.193 285 E C 0.185 176.758 176.600 -0.045 0.000 1.057 285 E CA -0.093 56.285 56.400 -0.037 0.000 0.866 285 E CB 0.427 30.110 29.700 -0.028 0.000 0.916 285 E HN 0.216 nan 8.360 nan 0.000 0.500 286 I N 2.266 122.806 120.570 -0.050 0.000 2.331 286 I HA 0.216 4.386 4.170 0.000 0.000 0.292 286 I C 0.315 176.389 176.117 -0.070 0.000 0.998 286 I CA -0.334 60.932 61.300 -0.057 0.000 1.267 286 I CB 1.128 39.094 38.000 -0.056 0.000 1.386 286 I HN -0.083 nan 8.210 nan 0.000 0.476 287 E N 5.657 125.811 120.200 -0.077 0.000 2.277 287 E HA 0.452 4.802 4.350 0.000 0.000 0.266 287 E C -0.410 176.139 176.600 -0.085 0.000 0.901 287 E CA -0.986 55.360 56.400 -0.090 0.000 0.782 287 E CB 2.032 31.661 29.700 -0.117 0.000 1.228 287 E HN 0.371 nan 8.360 nan 0.000 0.424 288 R N -0.185 120.268 120.500 -0.080 0.000 2.623 288 R HA 0.300 4.640 4.340 0.000 0.000 0.271 288 R C 1.053 177.309 176.300 -0.073 0.000 1.043 288 R CA 1.144 57.204 56.100 -0.068 0.000 1.083 288 R CB 0.147 30.417 30.300 -0.050 0.000 0.974 288 R HN 0.879 nan 8.270 nan 0.000 0.436 289 G N 1.193 109.949 108.800 -0.074 0.000 2.213 289 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 289 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 289 G C 0.110 174.962 174.900 -0.079 0.000 0.991 289 G CA -0.298 44.755 45.100 -0.078 0.000 0.629 289 G HN 0.570 nan 8.290 nan 0.000 0.517 290 Q N 0.261 120.015 119.800 -0.077 0.000 2.417 290 Q HA 0.530 4.870 4.340 0.000 0.000 0.241 290 Q C 0.526 176.484 176.000 -0.070 0.000 1.008 290 Q CA 0.323 56.080 55.803 -0.076 0.000 0.901 290 Q CB 2.062 30.759 28.738 -0.068 0.000 1.259 290 Q HN 0.937 nan 8.270 nan 0.000 0.489 291 V N -1.053 118.815 119.914 -0.077 0.000 2.960 291 V HA 0.606 4.726 4.120 0.000 0.000 0.315 291 V C -0.688 175.362 176.094 -0.072 0.000 1.087 291 V CA -1.137 61.111 62.300 -0.086 0.000 0.982 291 V CB 1.482 33.235 31.823 -0.117 0.000 1.039 291 V HN 0.606 nan 8.190 nan 0.000 0.437 292 L N 2.748 123.923 121.223 -0.081 0.000 2.307 292 L HA 0.909 5.249 4.340 0.000 0.000 0.282 292 L C 0.277 177.045 176.870 -0.169 0.000 1.051 292 L CA -0.255 54.577 54.840 -0.014 0.000 0.804 292 L CB 1.485 43.642 42.059 0.163 0.000 1.197 292 L HN 1.093 nan 8.230 nan 0.000 0.431 293 A N 2.926 125.729 122.820 -0.029 0.000 2.587 293 A HA 0.468 4.788 4.320 0.000 0.000 0.293 293 A C -1.010 176.678 177.584 0.173 0.000 1.087 293 A CA -0.794 51.204 52.037 -0.064 0.000 0.692 293 A CB 1.618 20.570 19.000 -0.081 0.000 1.291 293 A HN 0.670 nan 8.150 nan 0.000 0.407 294 K N 1.214 121.745 120.400 0.219 0.000 2.451 294 K HA 0.310 4.630 4.320 0.000 0.000 0.280 294 K C -2.463 174.188 176.600 0.085 0.000 1.020 294 K CA -0.931 55.468 56.287 0.187 0.000 1.008 294 K CB 0.181 32.783 32.500 0.171 0.000 0.917 294 K HN 0.322 nan 8.250 nan 0.000 0.478 295 P HA 0.014 nan 4.420 nan 0.000 0.266 295 P C -0.158 177.154 177.300 0.021 0.000 1.195 295 P CA 0.668 63.787 63.100 0.032 0.000 0.768 295 P CB 0.689 32.404 31.700 0.025 0.000 0.838 296 G N 1.985 110.789 108.800 0.007 0.000 2.249 296 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 296 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 296 G C 0.615 175.519 174.900 0.006 0.000 1.036 296 G CA 0.701 45.803 45.100 0.003 0.000 0.824 296 G HN 0.699 nan 8.290 nan 0.000 0.504 297 T N -3.372 111.184 114.554 0.003 0.000 2.969 297 T HA 0.613 4.963 4.350 0.000 0.000 0.258 297 T C 0.613 175.308 174.700 -0.007 0.000 0.962 297 T CA 0.697 62.799 62.100 0.004 0.000 0.903 297 T CB 0.635 69.512 68.868 0.014 0.000 1.177 297 T HN 1.128 nan 8.240 nan 0.000 0.511 298 I N 0.777 121.333 120.570 -0.023 0.000 2.752 298 I HA 0.540 4.710 4.170 0.000 0.000 0.295 298 I C -1.797 174.283 176.117 -0.062 0.000 1.219 298 I CA -0.946 60.335 61.300 -0.032 0.000 1.030 298 I CB 2.074 40.043 38.000 -0.051 0.000 1.259 298 I HN -0.133 nan 8.210 nan 0.000 0.423 299 K N 7.032 127.383 120.400 -0.080 0.000 2.221 299 K HA 0.586 4.906 4.320 0.000 0.000 0.243 299 K C -2.719 173.639 176.600 -0.403 0.000 0.968 299 K CA -1.762 54.392 56.287 -0.222 0.000 0.846 299 K CB 1.874 34.235 32.500 -0.232 0.000 1.141 299 K HN 0.315 nan 8.250 nan 0.000 0.434 300 P HA 0.244 nan 4.420 nan 0.000 0.287 300 P C -0.919 176.028 177.300 -0.589 0.000 1.281 300 P CA -0.026 62.842 63.100 -0.387 0.000 0.781 300 P CB 0.811 32.371 31.700 -0.233 0.000 0.903 301 H N 1.160 120.163 119.070 -0.112 0.000 2.865 301 H HA 0.351 4.907 4.556 0.000 0.000 0.372 301 H C 0.329 175.611 175.328 -0.078 0.000 1.173 301 H CA -0.370 55.629 56.048 -0.080 0.000 1.147 301 H CB 2.327 32.047 29.762 -0.071 0.000 1.805 301 H HN 0.246 nan 8.280 nan 0.000 0.553 302 T N 0.196 114.817 114.554 0.111 0.000 2.955 302 T HA 0.089 4.439 4.350 0.000 0.000 0.251 302 T C 0.295 175.019 174.700 0.041 0.000 1.002 302 T CA 0.232 62.356 62.100 0.040 0.000 0.970 302 T CB 0.610 69.479 68.868 0.002 0.000 1.091 302 T HN 0.317 nan 8.240 nan 0.000 0.495 303 K N 1.308 121.747 120.400 0.065 0.000 2.345 303 K HA 0.580 4.900 4.320 0.000 0.000 0.255 303 K C -1.608 175.025 176.600 0.054 0.000 0.934 303 K CA -0.853 55.406 56.287 -0.047 0.000 0.801 303 K CB 1.052 33.507 32.500 -0.075 0.000 1.137 303 K HN 0.214 nan 8.250 nan 0.000 0.424 304 F N -0.096 119.781 119.950 -0.122 0.000 2.668 304 F HA 0.405 4.932 4.527 0.000 0.000 0.309 304 F C -1.034 174.738 175.800 -0.047 0.000 1.117 304 F CA -1.137 56.807 58.000 -0.092 0.000 0.951 304 F CB 1.090 40.039 39.000 -0.084 0.000 1.323 304 F HN 0.453 nan 8.300 nan 0.000 0.451 305 E N 1.647 121.963 120.200 0.194 0.000 2.266 305 E HA 0.628 4.978 4.350 0.000 0.000 0.277 305 E C -1.059 175.748 176.600 0.344 0.000 1.018 305 E CA -0.448 56.045 56.400 0.155 0.000 0.840 305 E CB 1.523 31.288 29.700 0.108 0.000 1.082 305 E HN 0.901 nan 8.360 nan 0.000 0.395 306 S N 3.236 119.130 115.700 0.323 0.000 2.651 306 S HA 0.461 4.931 4.470 0.000 0.000 0.279 306 S C -0.914 173.866 174.600 0.301 0.000 1.148 306 S CA -1.044 57.418 58.200 0.437 0.000 0.837 306 S CB 1.871 65.549 63.200 0.796 0.000 1.138 306 S HN 0.473 nan 8.310 nan 0.000 0.478 307 E N 0.885 121.238 120.200 0.255 0.000 2.171 307 E HA 0.623 4.973 4.350 0.000 0.000 0.271 307 E C -0.777 175.927 176.600 0.174 0.000 0.916 307 E CA -0.605 55.905 56.400 0.182 0.000 0.774 307 E CB 1.810 31.584 29.700 0.123 0.000 1.128 307 E HN 0.824 nan 8.360 nan 0.000 0.403 308 V N 1.118 121.147 119.914 0.192 0.000 2.962 308 V HA 0.597 4.717 4.120 0.000 0.000 0.313 308 V C -1.219 174.986 176.094 0.186 0.000 1.099 308 V CA -1.043 61.366 62.300 0.182 0.000 0.971 308 V CB 1.847 33.846 31.823 0.292 0.000 1.028 308 V HN 0.611 nan 8.190 nan 0.000 0.430 309 Y N 3.755 124.079 120.300 0.040 0.000 2.364 309 Y HA 0.785 5.335 4.550 0.000 0.000 0.340 309 Y C -0.749 175.184 175.900 0.055 0.000 0.975 309 Y CA -1.373 56.744 58.100 0.028 0.000 1.089 309 Y CB 1.662 40.112 38.460 -0.017 0.000 1.192 309 Y HN 0.676 nan 8.280 nan 0.000 0.454 310 I N 7.554 127.714 120.570 -0.682 0.000 2.336 310 I HA 0.236 4.406 4.170 0.000 0.000 0.292 310 I C -0.154 175.520 176.117 -0.739 0.000 0.991 310 I CA -0.723 60.317 61.300 -0.435 0.000 1.227 310 I CB 1.308 39.220 38.000 -0.146 0.000 1.366 310 I HN 0.671 nan 8.210 nan 0.000 0.466 311 L N 5.029 126.055 121.223 -0.330 0.000 2.456 311 L HA 0.048 4.388 4.340 0.000 0.000 0.272 311 L C 1.111 177.910 176.870 -0.119 0.000 1.189 311 L CA 0.065 54.821 54.840 -0.141 0.000 0.846 311 L CB 0.715 42.788 42.059 0.023 0.000 1.111 311 L HN 0.773 nan 8.230 nan 0.000 0.475 312 S N 2.620 118.305 115.700 -0.026 0.000 2.593 312 S HA 0.050 4.520 4.470 0.000 0.000 0.269 312 S C 1.005 175.625 174.600 0.033 0.000 1.334 312 S CA -0.467 57.732 58.200 -0.001 0.000 1.015 312 S CB 1.153 64.382 63.200 0.048 0.000 0.912 312 S HN 0.755 nan 8.310 nan 0.000 0.541 313 K N 1.117 121.551 120.400 0.057 0.000 2.074 313 K HA -0.243 4.077 4.320 0.000 0.000 0.209 313 K C 1.154 177.825 176.600 0.120 0.000 1.048 313 K CA 2.307 58.682 56.287 0.147 0.000 0.926 313 K CB -0.712 31.884 32.500 0.159 0.000 0.713 313 K HN 0.808 nan 8.250 nan 0.000 0.444 314 D N 1.036 121.477 120.400 0.069 0.000 2.133 314 D HA -0.204 4.436 4.640 0.000 0.000 0.195 314 D C 1.203 177.533 176.300 0.050 0.000 0.997 314 D CA 1.525 55.554 54.000 0.048 0.000 0.840 314 D CB -0.516 40.305 40.800 0.036 0.000 0.947 314 D HN 0.548 nan 8.370 nan 0.000 0.452 315 E N -0.153 120.082 120.200 0.059 0.000 2.511 315 E HA 0.240 4.591 4.350 0.000 0.000 0.196 315 E C 1.030 177.659 176.600 0.049 0.000 1.066 315 E CA 0.363 56.797 56.400 0.056 0.000 0.871 315 E CB 0.070 29.821 29.700 0.085 0.000 0.863 315 E HN 0.426 nan 8.360 nan 0.000 0.520 316 G N 1.010 109.845 108.800 0.059 0.000 2.141 316 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 316 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 316 G C 0.516 175.430 174.900 0.023 0.000 0.984 316 G CA -0.313 44.821 45.100 0.057 0.000 0.660 316 G HN 0.496 nan 8.290 nan 0.000 0.525 317 G N -0.138 108.672 108.800 0.017 0.000 2.553 317 G HA2 0.611 4.571 3.960 0.000 0.000 0.278 317 G HA3 0.611 4.571 3.960 0.000 0.000 0.278 317 G C 0.695 175.523 174.900 -0.120 0.000 1.349 317 G CA -0.156 44.923 45.100 -0.035 0.000 1.037 317 G HN 0.948 nan 8.290 nan 0.000 0.508 318 R N -1.824 118.590 120.500 -0.143 0.000 2.861 318 R HA 0.122 4.462 4.340 0.000 0.000 0.268 318 R C 0.161 176.340 176.300 -0.201 0.000 1.027 318 R CA 0.340 56.289 56.100 -0.252 0.000 1.163 318 R CB 0.182 30.409 30.300 -0.122 0.000 1.060 318 R HN 0.733 nan 8.270 nan 0.000 0.483 319 H N -1.452 117.614 119.070 -0.007 0.000 2.740 319 H HA 0.182 4.738 4.556 0.000 0.000 0.265 319 H C -0.207 175.109 175.328 -0.021 0.000 0.978 319 H CA -0.056 55.985 56.048 -0.013 0.000 1.198 319 H CB 1.012 30.773 29.762 -0.002 0.000 1.467 319 H HN 0.490 nan 8.280 nan 0.000 0.511 320 T N 2.240 116.816 114.554 0.038 0.000 2.885 320 T HA 0.277 4.628 4.350 0.000 0.000 0.285 320 T C -2.497 172.159 174.700 -0.073 0.000 1.019 320 T CA -1.674 60.431 62.100 0.010 0.000 1.010 320 T CB 2.343 71.239 68.868 0.047 0.000 1.022 320 T HN -0.052 nan 8.240 nan 0.000 0.466 321 P HA 0.445 nan 4.420 nan 0.000 0.274 321 P C -0.967 176.067 177.300 -0.444 0.000 1.256 321 P CA -0.538 62.334 63.100 -0.380 0.000 0.795 321 P CB 0.373 31.786 31.700 -0.478 0.000 1.038 322 F N -1.737 117.770 119.950 -0.738 0.000 2.631 322 F HA 0.813 5.340 4.527 -0.000 0.000 0.328 322 F C -0.963 174.275 175.800 -0.937 0.000 1.067 322 F CA -1.174 56.390 58.000 -0.727 0.000 0.969 322 F CB 0.730 39.158 39.000 -0.953 0.000 1.332 322 F HN 0.101 nan 8.300 nan 0.000 0.490 323 F N -0.444 119.629 119.950 0.206 0.000 2.764 323 F HA 0.423 4.950 4.527 0.000 0.000 0.347 323 F C 1.262 177.212 175.800 0.251 0.000 1.151 323 F CA -1.125 56.959 58.000 0.140 0.000 1.021 323 F CB 1.506 40.552 39.000 0.076 0.000 1.438 323 F HN 0.604 nan 8.300 nan 0.000 0.516 324 K N -0.077 120.545 120.400 0.370 0.000 2.286 324 K HA -0.049 4.271 4.320 0.000 0.000 0.203 324 K C 1.359 178.106 176.600 0.246 0.000 1.045 324 K CA 1.686 58.132 56.287 0.265 0.000 0.935 324 K CB -0.695 31.911 32.500 0.176 0.000 0.737 324 K HN 0.781 nan 8.250 nan 0.000 0.460 325 G N 0.348 109.305 108.800 0.262 0.000 2.920 325 G HA2 -0.155 3.805 3.960 0.000 0.000 0.208 325 G HA3 -0.155 3.805 3.960 0.000 0.000 0.208 325 G C -0.267 174.769 174.900 0.226 0.000 1.159 325 G CA -0.461 44.757 45.100 0.197 0.000 0.784 325 G HN 0.331 nan 8.290 nan 0.000 0.535 326 Y N 1.442 121.814 120.300 0.119 0.000 2.805 326 Y HA 0.119 4.669 4.550 -0.000 0.000 0.331 326 Y C 0.887 176.767 175.900 -0.033 0.000 1.241 326 Y CA -0.353 57.747 58.100 -0.000 0.000 1.546 326 Y CB 0.265 38.631 38.460 -0.158 0.000 1.248 326 Y HN 0.100 nan 8.280 nan 0.000 0.559 327 R N 8.026 128.364 120.500 -0.269 0.000 2.681 327 R HA 0.330 4.670 4.340 0.000 0.000 0.277 327 R C -2.718 173.332 176.300 -0.418 0.000 1.563 327 R CA -1.593 54.356 56.100 -0.251 0.000 1.673 327 R CB 0.374 30.617 30.300 -0.095 0.000 1.258 327 R HN 0.456 nan 8.270 nan 0.000 0.650 328 P HA 0.242 nan 4.420 nan 0.000 0.306 328 P C -0.960 176.044 177.300 -0.494 0.000 1.309 328 P CA -0.544 62.111 63.100 -0.741 0.000 0.759 328 P CB 0.933 31.892 31.700 -1.235 0.000 1.314 329 Q N -0.998 118.543 119.800 -0.431 0.000 2.222 329 Q HA 0.517 4.857 4.340 0.000 0.000 0.252 329 Q C -1.097 174.628 176.000 -0.458 0.000 0.926 329 Q CA 0.072 55.731 55.803 -0.240 0.000 0.899 329 Q CB 0.580 29.273 28.738 -0.074 0.000 1.250 329 Q HN 0.278 nan 8.270 nan 0.000 0.441 330 F N 1.681 121.647 119.950 0.026 0.000 2.402 330 F HA 0.269 4.796 4.527 0.000 0.000 0.355 330 F C -0.776 175.058 175.800 0.056 0.000 1.123 330 F CA -0.850 57.152 58.000 0.004 0.000 1.021 330 F CB 0.805 39.784 39.000 -0.035 0.000 1.160 330 F HN 0.453 nan 8.300 nan 0.000 0.451 331 Y N 4.553 124.857 120.300 0.006 0.000 2.454 331 Y HA 0.455 5.005 4.550 0.000 0.000 0.345 331 Y C -1.288 174.572 175.900 -0.066 0.000 0.970 331 Y CA -0.875 57.240 58.100 0.025 0.000 1.204 331 Y CB 0.237 38.699 38.460 0.004 0.000 1.122 331 Y HN 0.463 nan 8.280 nan 0.000 0.514 332 F N 7.356 127.221 119.950 -0.142 0.000 2.308 332 F HA 0.398 4.925 4.527 0.000 0.000 0.370 332 F C 0.809 176.451 175.800 -0.264 0.000 1.100 332 F CA -0.359 57.584 58.000 -0.094 0.000 1.108 332 F CB 0.748 39.702 39.000 -0.076 0.000 1.293 332 F HN 0.708 nan 8.300 nan 0.000 0.478 333 R N -0.013 120.472 120.500 -0.025 0.000 1.680 333 R HA -0.258 4.082 4.340 0.000 0.000 0.092 333 R C 1.079 177.309 176.300 -0.117 0.000 0.930 333 R CA 2.065 58.158 56.100 -0.011 0.000 1.943 333 R CB -1.361 28.942 30.300 0.006 0.000 0.490 333 R HN 0.566 nan 8.270 nan 0.000 0.707 334 T N -1.617 112.708 114.554 -0.381 0.000 3.092 334 T HA 0.170 4.520 4.350 0.000 0.000 0.273 334 T C -0.478 173.992 174.700 -0.384 0.000 0.898 334 T CA 0.947 62.900 62.100 -0.246 0.000 0.868 334 T CB 1.058 69.864 68.868 -0.103 0.000 1.228 334 T HN 0.302 nan 8.240 nan 0.000 0.555 335 T N 1.043 115.164 114.554 -0.721 0.000 2.840 335 T HA 0.397 4.747 4.350 0.000 0.000 0.317 335 T C -2.162 172.384 174.700 -0.257 0.000 1.401 335 T CA -0.576 61.331 62.100 -0.321 0.000 1.028 335 T CB 1.759 70.572 68.868 -0.092 0.000 1.317 335 T HN -0.165 nan 8.240 nan 0.000 0.495 336 D N 1.244 121.694 120.400 0.084 0.000 2.345 336 D HA 0.518 5.158 4.640 0.000 0.000 0.247 336 D C -0.620 175.768 176.300 0.146 0.000 1.108 336 D CA 0.252 54.352 54.000 0.168 0.000 0.894 336 D CB 1.273 42.172 40.800 0.165 0.000 1.203 336 D HN 0.241 nan 8.370 nan 0.000 0.430 337 V N 2.360 122.397 119.914 0.205 0.000 2.524 337 V HA 0.203 4.323 4.120 0.000 0.000 0.297 337 V C 0.236 176.471 176.094 0.234 0.000 1.035 337 V CA -0.872 61.559 62.300 0.219 0.000 0.867 337 V CB 1.968 33.936 31.823 0.241 0.000 1.004 337 V HN 0.494 nan 8.190 nan 0.000 0.426 338 T N 3.672 118.303 114.554 0.128 0.000 2.940 338 T HA 0.528 4.878 4.350 0.000 0.000 0.309 338 T C 0.516 175.303 174.700 0.144 0.000 1.056 338 T CA 0.552 62.710 62.100 0.096 0.000 1.137 338 T CB 1.024 69.894 68.868 0.003 0.000 0.976 338 T HN 1.074 nan 8.240 nan 0.000 0.547 339 G N 1.179 110.121 108.800 0.237 0.000 2.690 339 G HA2 0.653 4.613 3.960 0.000 0.000 0.291 339 G HA3 0.653 4.613 3.960 0.000 0.000 0.291 339 G C -0.624 174.318 174.900 0.071 0.000 1.403 339 G CA -0.885 44.275 45.100 0.100 0.000 0.864 339 G HN 0.791 nan 8.290 nan 0.000 0.480 340 T N -1.421 113.107 114.554 -0.043 0.000 2.943 340 T HA 0.733 5.083 4.350 0.000 0.000 0.284 340 T C 0.358 175.027 174.700 -0.052 0.000 1.015 340 T CA -0.611 61.472 62.100 -0.029 0.000 1.042 340 T CB 1.614 70.460 68.868 -0.036 0.000 1.055 340 T HN 0.992 nan 8.240 nan 0.000 0.500 341 I N -1.869 118.710 120.570 0.015 0.000 3.023 341 I HA 0.823 4.993 4.170 0.000 0.000 0.312 341 I C -1.019 175.122 176.117 0.040 0.000 1.056 341 I CA -1.314 60.002 61.300 0.028 0.000 1.033 341 I CB 2.220 40.314 38.000 0.157 0.000 1.233 341 I HN 0.618 nan 8.210 nan 0.000 0.462 342 E N 3.224 123.445 120.200 0.035 0.000 2.260 342 E HA 0.510 4.860 4.350 0.000 0.000 0.266 342 E C -1.397 175.250 176.600 0.079 0.000 0.887 342 E CA -0.616 55.811 56.400 0.044 0.000 0.777 342 E CB 2.619 32.320 29.700 0.002 0.000 1.205 342 E HN 0.475 nan 8.360 nan 0.000 0.414 343 L N 3.939 125.223 121.223 0.101 0.000 2.399 343 L HA 0.460 4.800 4.340 0.000 0.000 0.266 343 L C -1.744 175.170 176.870 0.073 0.000 1.114 343 L CA -1.886 53.018 54.840 0.107 0.000 0.804 343 L CB 0.206 42.332 42.059 0.113 0.000 1.146 343 L HN 0.341 nan 8.230 nan 0.000 0.451 344 P HA 0.021 nan 4.420 nan 0.000 0.273 344 P C -0.577 176.751 177.300 0.046 0.000 1.250 344 P CA -0.506 62.628 63.100 0.056 0.000 0.793 344 P CB 0.501 32.237 31.700 0.059 0.000 1.011 345 E N 0.067 120.292 120.200 0.041 0.000 2.480 345 E HA 0.134 4.484 4.350 0.000 0.000 0.258 345 E C 1.088 177.708 176.600 0.033 0.000 0.984 345 E CA 1.482 57.903 56.400 0.035 0.000 0.930 345 E CB -0.235 29.485 29.700 0.032 0.000 0.936 345 E HN 0.763 nan 8.360 nan 0.000 0.466 346 G N 3.255 112.073 108.800 0.030 0.000 2.611 346 G HA2 -0.289 3.671 3.960 0.000 0.000 0.208 346 G HA3 -0.289 3.671 3.960 0.000 0.000 0.208 346 G C 0.139 175.054 174.900 0.025 0.000 1.201 346 G CA -0.053 45.062 45.100 0.026 0.000 0.739 346 G HN 0.550 nan 8.290 nan 0.000 0.528 347 V N 1.556 121.484 119.914 0.023 0.000 2.655 347 V HA 0.528 4.648 4.120 0.000 0.000 0.300 347 V C 1.129 177.241 176.094 0.030 0.000 1.044 347 V CA 1.126 63.432 62.300 0.011 0.000 1.095 347 V CB 1.591 33.413 31.823 -0.001 0.000 0.952 347 V HN 0.472 nan 8.190 nan 0.000 0.485 348 E N 2.148 122.366 120.200 0.029 0.000 2.617 348 E HA 0.260 4.610 4.350 0.000 0.000 0.208 348 E C -0.139 176.511 176.600 0.083 0.000 0.888 348 E CA 0.027 56.485 56.400 0.096 0.000 1.485 348 E CB 1.019 30.799 29.700 0.134 0.000 1.482 348 E HN 0.713 nan 8.360 nan 0.000 0.813 349 M N 1.477 121.027 119.600 -0.083 0.000 2.321 349 M HA 0.363 4.843 4.480 0.000 0.000 0.315 349 M C -1.465 174.536 176.300 -0.499 0.000 1.052 349 M CA -0.641 54.428 55.300 -0.385 0.000 0.936 349 M CB 1.954 34.416 32.600 -0.230 0.000 1.639 349 M HN -0.329 nan 8.290 nan 0.000 0.433 350 V N 6.215 125.615 119.914 -0.856 0.000 2.326 350 V HA 0.394 4.514 4.120 0.000 0.000 0.281 350 V C -0.084 175.512 176.094 -0.829 0.000 1.015 350 V CA -0.814 60.946 62.300 -0.900 0.000 0.823 350 V CB 1.355 32.341 31.823 -1.394 0.000 1.009 350 V HN 0.845 nan 8.190 nan 0.000 0.436 351 M N 5.978 125.292 119.600 -0.476 0.000 2.250 351 M HA 0.405 4.885 4.480 0.000 0.000 0.344 351 M C -2.439 173.694 176.300 -0.277 0.000 1.150 351 M CA -3.038 52.063 55.300 -0.331 0.000 1.147 351 M CB 0.187 32.665 32.600 -0.202 0.000 1.498 351 M HN 0.204 nan 8.290 nan 0.000 0.461 352 P HA 0.178 nan 4.420 nan 0.000 0.262 352 P C 0.798 178.001 177.300 -0.162 0.000 1.182 352 P CA 0.954 63.957 63.100 -0.161 0.000 0.761 352 P CB 0.396 32.045 31.700 -0.086 0.000 0.795 353 G N 1.748 110.399 108.800 -0.247 0.000 2.213 353 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 353 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 353 G C 0.011 174.811 174.900 -0.168 0.000 0.992 353 G CA -0.336 44.662 45.100 -0.170 0.000 0.632 353 G HN 0.488 nan 8.290 nan 0.000 0.511 354 D N 0.837 121.102 120.400 -0.224 0.000 2.329 354 D HA 0.530 5.170 4.640 0.000 0.000 0.246 354 D C 0.456 176.691 176.300 -0.109 0.000 1.111 354 D CA 0.201 54.121 54.000 -0.132 0.000 0.941 354 D CB 0.966 41.663 40.800 -0.171 0.000 1.169 354 D HN 0.696 nan 8.370 nan 0.000 0.441 355 N N -0.025 118.692 118.700 0.029 0.000 2.346 355 N HA 0.616 5.356 4.740 0.000 0.000 0.289 355 N C -0.927 174.634 175.510 0.085 0.000 1.027 355 N CA -0.757 52.355 53.050 0.103 0.000 0.864 355 N CB 1.483 40.092 38.487 0.204 0.000 1.370 355 N HN 0.395 nan 8.380 nan 0.000 0.481 356 I N -2.880 117.752 120.570 0.104 0.000 3.191 356 I HA 0.533 4.703 4.170 0.000 0.000 0.313 356 I C -0.903 175.297 176.117 0.139 0.000 1.193 356 I CA -1.259 60.103 61.300 0.103 0.000 0.968 356 I CB 2.106 40.154 38.000 0.080 0.000 1.262 356 I HN 0.386 nan 8.210 nan 0.000 0.456 357 K N 3.302 123.778 120.400 0.126 0.000 2.258 357 K HA 0.498 4.818 4.320 0.000 0.000 0.284 357 K C -1.327 175.360 176.600 0.145 0.000 1.051 357 K CA -0.409 55.961 56.287 0.139 0.000 0.923 357 K CB 0.997 33.566 32.500 0.116 0.000 1.046 357 K HN 0.827 nan 8.250 nan 0.000 0.474 358 M N 4.971 124.675 119.600 0.172 0.000 2.326 358 M HA 0.244 4.724 4.480 0.000 0.000 0.306 358 M C -1.608 174.729 176.300 0.061 0.000 1.054 358 M CA -0.861 54.532 55.300 0.155 0.000 0.922 358 M CB 1.815 34.566 32.600 0.251 0.000 1.632 358 M HN 0.235 nan 8.290 nan 0.000 0.436 359 V N 5.528 125.434 119.914 -0.014 0.000 2.407 359 V HA 0.482 4.602 4.120 0.000 0.000 0.278 359 V C -0.433 175.481 176.094 -0.301 0.000 1.037 359 V CA -0.528 61.687 62.300 -0.141 0.000 0.900 359 V CB 1.426 33.197 31.823 -0.086 0.000 0.983 359 V HN 0.697 nan 8.190 nan 0.000 0.459 360 V N 3.924 123.431 119.914 -0.679 0.000 2.628 360 V HA 0.567 4.687 4.120 0.000 0.000 0.306 360 V C 0.065 175.700 176.094 -0.765 0.000 1.045 360 V CA -0.446 61.325 62.300 -0.882 0.000 0.905 360 V CB 2.383 33.200 31.823 -1.677 0.000 0.997 360 V HN 0.901 nan 8.190 nan 0.000 0.436 361 T N 5.530 119.800 114.554 -0.473 0.000 2.833 361 T HA 0.596 4.946 4.350 0.000 0.000 0.297 361 T C -0.288 174.270 174.700 -0.237 0.000 1.015 361 T CA -0.315 61.605 62.100 -0.299 0.000 0.963 361 T CB 0.748 69.510 68.868 -0.176 0.000 0.955 361 T HN 0.335 nan 8.240 nan 0.000 0.449 362 L N 3.284 124.398 121.223 -0.182 0.000 2.456 362 L HA 0.503 4.843 4.340 0.000 0.000 0.257 362 L C 1.875 178.680 176.870 -0.107 0.000 1.162 362 L CA -0.693 54.087 54.840 -0.101 0.000 0.808 362 L CB 0.617 42.661 42.059 -0.025 0.000 1.136 362 L HN 0.709 nan 8.230 nan 0.000 0.466 363 I N -2.789 117.692 120.570 -0.148 0.000 3.427 363 I HA 0.132 4.302 4.170 0.000 0.000 0.288 363 I C 0.137 176.010 176.117 -0.406 0.000 1.249 363 I CA 0.184 61.312 61.300 -0.288 0.000 1.421 363 I CB -0.034 37.739 38.000 -0.378 0.000 1.086 363 I HN 0.487 nan 8.210 nan 0.000 0.448 364 H N 1.546 120.606 119.070 -0.018 0.000 2.768 364 H HA 0.509 5.065 4.556 0.000 0.000 0.371 364 H C -2.667 172.627 175.328 -0.057 0.000 1.151 364 H CA -2.135 53.893 56.048 -0.033 0.000 1.165 364 H CB 1.708 31.453 29.762 -0.029 0.000 1.722 364 H HN -0.065 nan 8.280 nan 0.000 0.543 365 P HA 0.126 nan 4.420 nan 0.000 0.275 365 P C -0.711 176.532 177.300 -0.095 0.000 1.228 365 P CA -0.132 62.944 63.100 -0.040 0.000 0.786 365 P CB 1.133 32.796 31.700 -0.062 0.000 0.927 366 I N 1.303 121.761 120.570 -0.187 0.000 2.545 366 I HA 0.329 4.499 4.170 0.000 0.000 0.292 366 I C 0.348 176.307 176.117 -0.263 0.000 1.040 366 I CA -1.521 59.617 61.300 -0.271 0.000 1.068 366 I CB 1.561 39.249 38.000 -0.520 0.000 1.251 366 I HN 0.352 nan 8.210 nan 0.000 0.424 367 A N 8.547 131.243 122.820 -0.207 0.000 2.515 367 A HA 0.483 4.803 4.320 0.000 0.000 0.263 367 A C 0.081 177.566 177.584 -0.165 0.000 1.096 367 A CA 0.166 52.100 52.037 -0.171 0.000 0.769 367 A CB -0.184 18.736 19.000 -0.133 0.000 1.040 367 A HN 0.759 nan 8.150 nan 0.000 0.505 368 M N 1.526 121.067 119.600 -0.099 0.000 2.569 368 M HA 0.799 5.279 4.480 0.000 0.000 0.279 368 M C -1.850 174.456 176.300 0.010 0.000 1.253 368 M CA -0.811 54.432 55.300 -0.094 0.000 0.867 368 M CB 2.243 34.684 32.600 -0.265 0.000 1.727 368 M HN 0.434 nan 8.290 nan 0.000 0.467 369 D N 0.250 120.642 120.400 -0.014 0.000 2.579 369 D HA 0.413 5.053 4.640 0.000 0.000 0.257 369 D C -1.551 174.741 176.300 -0.013 0.000 1.176 369 D CA 0.011 54.008 54.000 -0.004 0.000 0.914 369 D CB 2.295 43.097 40.800 0.005 0.000 1.431 369 D HN 0.740 nan 8.370 nan 0.000 0.454 370 D N -0.331 120.063 120.400 -0.011 0.000 2.506 370 D HA 0.372 5.012 4.640 0.000 0.000 0.234 370 D C 1.364 177.677 176.300 0.022 0.000 1.143 370 D CA 1.762 55.766 54.000 0.007 0.000 0.871 370 D CB 0.596 41.398 40.800 0.003 0.000 1.190 370 D HN 0.651 nan 8.370 nan 0.000 0.459 371 G N 0.603 109.428 108.800 0.041 0.000 2.241 371 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 371 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 371 G C 0.289 175.223 174.900 0.056 0.000 0.998 371 G CA 0.121 45.246 45.100 0.042 0.000 0.621 371 G HN 0.534 nan 8.290 nan 0.000 0.519 372 L N 2.234 123.502 121.223 0.075 0.000 2.513 372 L HA 0.585 4.925 4.340 0.000 0.000 0.272 372 L C 0.881 177.857 176.870 0.175 0.000 1.187 372 L CA 0.032 54.947 54.840 0.126 0.000 0.895 372 L CB 0.151 42.297 42.059 0.146 0.000 1.147 372 L HN 0.348 nan 8.230 nan 0.000 0.483 373 R N 4.412 124.983 120.500 0.117 0.000 2.528 373 R HA 0.681 5.021 4.340 0.000 0.000 0.271 373 R C -0.986 175.334 176.300 0.034 0.000 1.056 373 R CA -0.205 55.902 56.100 0.011 0.000 1.117 373 R CB 0.964 31.245 30.300 -0.031 0.000 1.085 373 R HN 0.676 nan 8.270 nan 0.000 0.530 374 F N -1.504 118.354 119.950 -0.154 0.000 2.686 374 F HA 0.759 5.286 4.527 0.000 0.000 0.311 374 F C -1.311 174.420 175.800 -0.114 0.000 1.128 374 F CA -1.485 56.310 58.000 -0.342 0.000 0.946 374 F CB 1.207 39.634 39.000 -0.956 0.000 1.336 374 F HN 0.487 nan 8.300 nan 0.000 0.457 375 A N 1.900 124.820 122.820 0.167 0.000 2.325 375 A HA 0.815 5.135 4.320 0.000 0.000 0.333 375 A C -0.927 176.762 177.584 0.175 0.000 1.155 375 A CA -0.850 51.251 52.037 0.106 0.000 0.814 375 A CB 0.756 19.769 19.000 0.022 0.000 1.206 375 A HN 0.757 nan 8.150 nan 0.000 0.482 376 I N 2.393 123.010 120.570 0.077 0.000 2.315 376 I HA 0.355 4.526 4.170 0.000 0.000 0.291 376 I C 0.338 176.372 176.117 -0.138 0.000 1.006 376 I CA -0.104 61.127 61.300 -0.116 0.000 1.265 376 I CB 0.930 38.873 38.000 -0.095 0.000 1.387 376 I HN 0.661 nan 8.210 nan 0.000 0.475 377 R N 5.080 125.459 120.500 -0.202 0.000 2.854 377 R HA 0.626 4.966 4.340 0.000 0.000 0.271 377 R C -0.916 175.291 176.300 -0.157 0.000 0.996 377 R CA -0.968 55.052 56.100 -0.133 0.000 0.961 377 R CB 2.433 32.683 30.300 -0.083 0.000 1.182 377 R HN 0.524 nan 8.270 nan 0.000 0.479 378 E N 0.282 120.422 120.200 -0.100 0.000 2.255 378 E HA 0.221 4.572 4.350 0.000 0.000 0.256 378 E C -0.459 176.108 176.600 -0.055 0.000 0.887 378 E CA -0.360 55.992 56.400 -0.081 0.000 0.782 378 E CB 1.797 31.468 29.700 -0.048 0.000 1.214 378 E HN 0.896 nan 8.360 nan 0.000 0.417 379 G N 2.657 111.429 108.800 -0.046 0.000 2.371 379 G HA2 -0.266 3.694 3.960 0.000 0.000 0.299 379 G HA3 -0.266 3.694 3.960 0.000 0.000 0.299 379 G C 0.911 175.794 174.900 -0.028 0.000 1.014 379 G CA 0.723 45.807 45.100 -0.027 0.000 1.097 379 G HN 1.113 nan 8.290 nan 0.000 0.512 380 G N -0.945 107.837 108.800 -0.030 0.000 2.196 380 G HA2 -0.343 3.617 3.960 0.000 0.000 0.268 380 G HA3 -0.343 3.617 3.960 0.000 0.000 0.268 380 G C 0.628 175.490 174.900 -0.064 0.000 0.975 380 G CA 1.359 46.437 45.100 -0.038 0.000 0.648 380 G HN 1.430 nan 8.290 nan 0.000 0.538 381 R N 0.903 121.366 120.500 -0.061 0.000 2.294 381 R HA 0.464 4.804 4.340 0.000 0.000 0.319 381 R C -0.436 175.820 176.300 -0.074 0.000 0.984 381 R CA -0.181 55.881 56.100 -0.063 0.000 0.861 381 R CB 0.555 30.827 30.300 -0.048 0.000 1.104 381 R HN 0.054 nan 8.270 nan 0.000 0.451 382 T N 4.206 118.712 114.554 -0.080 0.000 2.817 382 T HA 0.071 4.421 4.350 0.000 0.000 0.295 382 T C 1.206 175.879 174.700 -0.044 0.000 0.958 382 T CA -0.082 61.975 62.100 -0.072 0.000 1.157 382 T CB 0.595 69.417 68.868 -0.078 0.000 0.898 382 T HN 0.577 nan 8.240 nan 0.000 0.536 383 V N 0.948 120.839 119.914 -0.038 0.000 3.556 383 V HA 0.671 4.791 4.120 0.000 0.000 0.287 383 V C 0.717 176.809 176.094 -0.003 0.000 1.422 383 V CA 0.366 62.653 62.300 -0.022 0.000 1.038 383 V CB -0.045 31.770 31.823 -0.014 0.000 0.850 383 V HN 0.898 nan 8.190 nan 0.000 0.437 384 G N -0.768 108.039 108.800 0.011 0.000 2.608 384 G HA2 0.811 4.771 3.960 0.000 0.000 0.291 384 G HA3 0.811 4.771 3.960 0.000 0.000 0.291 384 G C -1.599 173.330 174.900 0.048 0.000 1.425 384 G CA -0.175 44.951 45.100 0.043 0.000 0.787 384 G HN 1.034 nan 8.290 nan 0.000 0.484 385 A N -1.200 121.652 122.820 0.053 0.000 2.486 385 A HA 1.013 5.333 4.320 0.000 0.000 0.300 385 A C -0.070 177.378 177.584 -0.227 0.000 1.048 385 A CA 0.094 52.084 52.037 -0.078 0.000 0.696 385 A CB 1.896 20.880 19.000 -0.027 0.000 1.278 385 A HN 2.233 nan 8.150 nan 0.000 0.405 386 G N -0.986 107.374 108.800 -0.733 0.000 2.682 386 G HA2 0.714 4.674 3.960 0.000 0.000 0.290 386 G HA3 0.714 4.674 3.960 0.000 0.000 0.290 386 G C -1.759 172.529 174.900 -1.020 0.000 1.425 386 G CA -0.125 44.382 45.100 -0.990 0.000 0.807 386 G HN 1.855 nan 8.290 nan 0.000 0.482 387 V N 0.082 119.754 119.914 -0.404 0.000 2.760 387 V HA 0.609 4.729 4.120 0.000 0.000 0.309 387 V C -0.534 175.701 176.094 0.234 0.000 1.077 387 V CA -0.701 61.556 62.300 -0.072 0.000 0.910 387 V CB 1.921 33.729 31.823 -0.025 0.000 1.008 387 V HN 0.718 nan 8.190 nan 0.000 0.424 388 V N 7.407 127.490 119.914 0.282 0.000 2.421 388 V HA 0.298 4.418 4.120 0.000 0.000 0.271 388 V C 1.319 177.509 176.094 0.161 0.000 1.031 388 V CA 0.998 63.433 62.300 0.224 0.000 1.032 388 V CB 0.467 32.293 31.823 0.005 0.000 1.009 388 V HN 1.141 nan 8.190 nan 0.000 0.477 389 A N 5.148 128.083 122.820 0.192 0.000 1.997 389 A HA 0.222 4.542 4.320 0.000 0.000 0.212 389 A C 1.018 178.655 177.584 0.088 0.000 1.178 389 A CA 0.565 52.677 52.037 0.125 0.000 0.698 389 A CB 0.260 19.340 19.000 0.133 0.000 0.842 389 A HN 0.631 nan 8.150 nan 0.000 0.458 390 K N 0.314 120.778 120.400 0.107 0.000 2.616 390 K HA 0.398 4.718 4.320 0.000 0.000 0.255 390 K C -1.183 175.445 176.600 0.048 0.000 0.995 390 K CA -0.421 55.898 56.287 0.052 0.000 0.860 390 K CB 1.983 34.508 32.500 0.042 0.000 1.264 390 K HN 0.207 nan 8.250 nan 0.000 0.451 391 V N 3.533 123.420 119.914 -0.045 0.000 2.555 391 V HA 0.278 4.398 4.120 0.000 0.000 0.286 391 V C 0.631 176.630 176.094 -0.158 0.000 1.044 391 V CA -0.159 62.051 62.300 -0.150 0.000 1.026 391 V CB 0.759 32.339 31.823 -0.406 0.000 0.981 391 V HN 0.826 nan 8.190 nan 0.000 0.480 392 L N 3.347 124.503 121.223 -0.111 0.000 2.537 392 L HA 0.617 4.957 4.340 0.000 0.000 0.224 392 L C 1.165 177.996 176.870 -0.065 0.000 1.065 392 L CA 0.944 55.740 54.840 -0.073 0.000 0.860 392 L CB -0.097 41.941 42.059 -0.035 0.000 1.086 392 L HN 1.081 nan 8.230 nan 0.000 0.482 393 S N 0.000 115.670 115.700 -0.051 0.000 2.498 393 S HA 0.000 4.470 4.470 0.000 0.000 0.327 393 S CA 0.000 58.245 58.200 0.075 0.000 1.107 393 S CB 0.000 nan 63.200 nan 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517