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 3kgq_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TSSSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVEALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.675 174.600 0.125 0.000 1.055 3 S CA 0.000 58.236 58.200 0.060 0.000 1.107 3 S CB 0.000 63.226 63.200 0.044 0.000 0.593 4 T N -0.857 113.755 114.554 0.096 0.000 3.072 4 T HA 0.063 4.322 4.350 -0.151 0.000 0.266 4 T C 1.111 176.011 174.700 0.334 0.000 1.127 4 T CA 1.403 63.623 62.100 0.201 0.000 1.107 4 T CB -1.072 67.848 68.868 0.087 0.000 0.910 4 T HN 0.631 nan 8.240 nan 0.000 0.513 5 N N 1.444 120.274 118.700 0.217 0.000 2.216 5 N HA -0.039 4.610 4.740 -0.151 0.000 0.183 5 N C 1.799 177.447 175.510 0.230 0.000 1.017 5 N CA 1.535 54.706 53.050 0.202 0.000 0.861 5 N CB -0.081 38.476 38.487 0.116 0.000 0.986 5 N HN 0.656 nan 8.380 nan 0.000 0.428 6 T N -2.512 112.162 114.554 0.200 0.000 3.069 6 T HA 0.124 4.383 4.350 -0.151 0.000 0.252 6 T C 0.334 175.125 174.700 0.152 0.000 1.053 6 T CA -0.528 61.665 62.100 0.154 0.000 0.964 6 T CB -0.507 68.417 68.868 0.094 0.000 1.005 6 T HN 0.050 nan 8.240 nan 0.000 0.532 7 F N 3.681 123.642 119.950 0.018 0.000 2.607 7 F HA 0.273 4.707 4.527 -0.153 0.000 0.374 7 F C 0.518 176.192 175.800 -0.210 0.000 1.104 7 F CA -0.582 57.324 58.000 -0.156 0.000 1.296 7 F CB 0.389 39.204 39.000 -0.309 0.000 1.085 7 F HN 0.028 nan 8.300 nan 0.000 0.584 8 N N 5.547 123.838 118.700 -0.681 0.000 2.439 8 N HA 0.017 4.666 4.740 -0.151 0.000 0.243 8 N C -0.130 175.194 175.510 -0.311 0.000 1.088 8 N CA 0.047 52.892 53.050 -0.342 0.000 0.940 8 N CB -0.038 38.290 38.487 -0.265 0.000 1.180 8 N HN 0.605 nan 8.380 nan 0.000 0.505 9 Y N 1.354 121.739 120.300 0.142 0.000 2.546 9 Y HA 0.161 4.620 4.550 -0.153 0.000 0.287 9 Y C 1.732 177.686 175.900 0.090 0.000 1.158 9 Y CA 0.312 58.559 58.100 0.244 0.000 1.307 9 Y CB 0.346 39.006 38.460 0.334 0.000 1.036 9 Y HN 0.649 nan 8.280 nan 0.000 0.532 10 A N -0.765 122.114 122.820 0.098 0.000 2.507 10 A HA 0.291 4.520 4.320 -0.151 0.000 0.270 10 A C 0.623 178.102 177.584 -0.175 0.000 1.318 10 A CA 0.228 52.245 52.037 -0.032 0.000 0.924 10 A CB -0.100 18.898 19.000 -0.003 0.000 1.061 10 A HN 0.140 nan 8.150 nan 0.000 0.516 11 T N -1.468 112.934 114.554 -0.253 0.000 2.896 11 T HA 0.559 4.818 4.350 -0.151 0.000 0.297 11 T C -1.435 172.975 174.700 -0.483 0.000 1.108 11 T CA -0.404 61.470 62.100 -0.377 0.000 1.004 11 T CB 0.598 69.240 68.868 -0.376 0.000 1.159 11 T HN 0.143 nan 8.240 nan 0.000 0.499 12 Y N 3.192 123.369 120.300 -0.206 0.000 2.319 12 Y HA 0.389 4.854 4.550 -0.142 0.000 0.328 12 Y C 1.327 177.015 175.900 -0.353 0.000 1.133 12 Y CA -0.176 57.830 58.100 -0.157 0.000 1.265 12 Y CB 0.516 38.998 38.460 0.037 0.000 1.218 12 Y HN 0.516 nan 8.280 nan 0.000 0.508 13 H N 0.068 119.208 119.070 0.117 0.000 2.651 13 H HA 0.347 4.812 4.556 -0.152 0.000 0.353 13 H C -0.008 175.286 175.328 -0.057 0.000 1.178 13 H CA -0.529 55.539 56.048 0.033 0.000 1.224 13 H CB 1.871 31.683 29.762 0.082 0.000 1.702 13 H HN 0.654 nan 8.280 nan 0.000 0.550 14 T N -1.303 113.217 114.554 -0.056 0.000 2.847 14 T HA 0.106 4.365 4.350 -0.151 0.000 0.279 14 T C 1.470 176.102 174.700 -0.113 0.000 0.984 14 T CA -0.740 61.071 62.100 -0.481 0.000 0.988 14 T CB 0.954 69.584 68.868 -0.397 0.000 1.040 14 T HN 0.310 nan 8.240 nan 0.000 0.528 15 L N 0.749 121.853 121.223 -0.198 0.000 1.989 15 L HA -0.052 4.197 4.340 -0.151 0.000 0.211 15 L C 2.123 178.864 176.870 -0.214 0.000 1.071 15 L CA 2.058 56.844 54.840 -0.090 0.000 0.749 15 L CB -1.093 40.862 42.059 -0.173 0.000 0.890 15 L HN 0.738 nan 8.230 nan 0.000 0.431 16 D N -0.437 119.880 120.400 -0.139 0.000 2.123 16 D HA -0.208 4.342 4.640 -0.151 0.000 0.196 16 D C 2.132 178.473 176.300 0.068 0.000 0.992 16 D CA 1.511 55.499 54.000 -0.020 0.000 0.833 16 D CB -0.031 40.764 40.800 -0.008 0.000 0.954 16 D HN 0.532 nan 8.370 nan 0.000 0.455 17 E N -0.067 120.171 120.200 0.064 0.000 2.106 17 E HA -0.076 4.183 4.350 -0.151 0.000 0.192 17 E C 2.317 179.019 176.600 0.170 0.000 0.984 17 E CA 0.407 56.882 56.400 0.126 0.000 0.806 17 E CB 0.055 29.847 29.700 0.153 0.000 0.750 17 E HN 0.313 nan 8.360 nan 0.000 0.458 18 I N 0.147 120.815 120.570 0.162 0.000 2.252 18 I HA -0.244 3.835 4.170 -0.151 0.000 0.245 18 I C 1.973 178.301 176.117 0.352 0.000 1.102 18 I CA 0.833 62.249 61.300 0.194 0.000 1.385 18 I CB -0.205 37.886 38.000 0.152 0.000 1.064 18 I HN 0.130 nan 8.210 nan 0.000 0.414 19 Y N 1.331 121.708 120.300 0.129 0.000 2.181 19 Y HA -0.246 4.213 4.550 -0.151 0.000 0.288 19 Y C 2.385 178.298 175.900 0.022 0.000 1.146 19 Y CA 0.839 59.000 58.100 0.101 0.000 1.164 19 Y CB -1.044 37.519 38.460 0.170 0.000 0.982 19 Y HN 0.243 nan 8.280 nan 0.000 0.515 20 D N -0.696 119.832 120.400 0.212 0.000 2.117 20 D HA -0.196 4.354 4.640 -0.151 0.000 0.197 20 D C 2.120 178.441 176.300 0.036 0.000 0.987 20 D CA 1.038 55.098 54.000 0.100 0.000 0.829 20 D CB -0.877 39.989 40.800 0.110 0.000 0.961 20 D HN 0.324 nan 8.370 nan 0.000 0.460 21 F N 1.084 120.976 119.950 -0.096 0.000 2.126 21 F HA -0.218 4.219 4.527 -0.149 0.000 0.299 21 F C 2.241 177.902 175.800 -0.231 0.000 1.096 21 F CA 1.391 59.213 58.000 -0.298 0.000 1.255 21 F CB -0.264 38.340 39.000 -0.660 0.000 0.997 21 F HN -0.148 nan 8.300 nan 0.000 0.479 22 M N 0.299 119.784 119.600 -0.190 0.000 2.082 22 M HA -0.258 4.132 4.480 -0.151 0.000 0.258 22 M C 1.821 177.895 176.300 -0.377 0.000 1.069 22 M CA 2.049 57.160 55.300 -0.315 0.000 1.102 22 M CB -0.736 31.751 32.600 -0.188 0.000 1.336 22 M HN 0.110 nan 8.290 nan 0.000 0.404 23 D N 0.594 120.827 120.400 -0.280 0.000 2.117 23 D HA -0.109 4.441 4.640 -0.151 0.000 0.197 23 D C 2.095 178.252 176.300 -0.238 0.000 0.987 23 D CA 1.226 55.083 54.000 -0.238 0.000 0.829 23 D CB -0.375 40.328 40.800 -0.161 0.000 0.961 23 D HN 0.349 nan 8.370 nan 0.000 0.460 24 L N 0.037 121.099 121.223 -0.268 0.000 2.017 24 L HA -0.172 4.078 4.340 -0.151 0.000 0.208 24 L C 2.468 179.163 176.870 -0.292 0.000 1.073 24 L CA 0.529 55.220 54.840 -0.249 0.000 0.745 24 L CB -0.345 41.575 42.059 -0.232 0.000 0.894 24 L HN 0.067 nan 8.230 nan 0.000 0.432 25 L N -0.644 120.295 121.223 -0.474 0.000 2.046 25 L HA -0.181 4.068 4.340 -0.151 0.000 0.208 25 L C 2.345 179.098 176.870 -0.195 0.000 1.077 25 L CA 1.536 56.154 54.840 -0.371 0.000 0.747 25 L CB -0.291 41.393 42.059 -0.626 0.000 0.896 25 L HN -0.069 nan 8.230 nan 0.000 0.432 26 V N -0.425 119.338 119.914 -0.253 0.000 2.358 26 V HA -0.255 3.774 4.120 -0.151 0.000 0.246 26 V C 2.699 178.702 176.094 -0.151 0.000 1.047 26 V CA 1.518 63.698 62.300 -0.199 0.000 1.035 26 V CB -1.095 30.593 31.823 -0.227 0.000 0.658 26 V HN 0.581 nan 8.190 nan 0.000 0.452 27 A N -0.375 122.350 122.820 -0.159 0.000 1.933 27 A HA -0.223 4.006 4.320 -0.151 0.000 0.218 27 A C 2.137 179.630 177.584 -0.152 0.000 1.175 27 A CA 1.828 53.783 52.037 -0.135 0.000 0.628 27 A CB -0.374 18.552 19.000 -0.124 0.000 0.814 27 A HN 0.632 nan 8.150 nan 0.000 0.444 28 E N -1.280 118.809 120.200 -0.184 0.000 2.230 28 E HA -0.032 4.227 4.350 -0.151 0.000 0.192 28 E C 0.006 176.275 176.600 -0.552 0.000 0.987 28 E CA 0.644 56.849 56.400 -0.325 0.000 0.841 28 E CB 0.058 29.575 29.700 -0.305 0.000 0.783 28 E HN 0.689 nan 8.360 nan 0.000 0.481 29 H N -0.481 118.530 119.070 -0.099 0.000 2.616 29 H HA 0.128 4.594 4.556 -0.151 0.000 0.229 29 H C -1.962 173.308 175.328 -0.098 0.000 1.418 29 H CA -1.295 54.706 56.048 -0.077 0.000 1.248 29 H CB 0.813 30.541 29.762 -0.058 0.000 1.822 29 H HN 0.134 nan 8.280 nan 0.000 0.522 30 P HA -0.117 nan 4.420 nan 0.000 0.223 30 P C 1.234 178.507 177.300 -0.046 0.000 1.151 30 P CA 0.899 63.963 63.100 -0.059 0.000 0.787 30 P CB 0.566 32.227 31.700 -0.065 0.000 0.788 31 Q N -1.166 118.623 119.800 -0.018 0.000 2.432 31 Q HA 0.065 4.315 4.340 -0.151 0.000 0.205 31 Q C 1.769 177.746 176.000 -0.039 0.000 0.945 31 Q CA 0.536 56.328 55.803 -0.018 0.000 0.924 31 Q CB -0.194 28.549 28.738 0.007 0.000 1.016 31 Q HN 0.293 nan 8.270 nan 0.000 0.503 32 L N -1.387 119.814 121.223 -0.037 0.000 2.624 32 L HA 0.210 4.460 4.340 -0.151 0.000 0.222 32 L C -0.067 176.706 176.870 -0.161 0.000 1.046 32 L CA 0.450 55.242 54.840 -0.079 0.000 0.872 32 L CB 1.069 43.121 42.059 -0.012 0.000 1.190 32 L HN -0.248 nan 8.230 nan 0.000 0.487 33 V N 0.581 120.372 119.914 -0.205 0.000 2.540 33 V HA 0.712 4.742 4.120 -0.151 0.000 0.302 33 V C -0.443 175.468 176.094 -0.307 0.000 1.035 33 V CA -0.228 61.816 62.300 -0.428 0.000 0.873 33 V CB 1.408 32.918 31.823 -0.522 0.000 0.992 33 V HN 0.325 nan 8.190 nan 0.000 0.428 34 S N 2.783 118.290 115.700 -0.320 0.000 2.570 34 S HA 0.714 5.093 4.470 -0.151 0.000 0.286 34 S C -0.934 173.541 174.600 -0.208 0.000 1.099 34 S CA -0.990 57.087 58.200 -0.207 0.000 0.913 34 S CB 2.246 65.379 63.200 -0.111 0.000 1.085 34 S HN 0.697 nan 8.310 nan 0.000 0.480 35 K N 1.984 122.277 120.400 -0.177 0.000 2.316 35 K HA 0.515 4.745 4.320 -0.151 0.000 0.267 35 K C -1.321 175.236 176.600 -0.072 0.000 1.025 35 K CA -0.611 55.563 56.287 -0.188 0.000 0.896 35 K CB 0.346 32.645 32.500 -0.334 0.000 1.124 35 K HN 0.688 nan 8.250 nan 0.000 0.451 36 L N 3.718 124.953 121.223 0.019 0.000 2.309 36 L HA 0.356 4.605 4.340 -0.151 0.000 0.282 36 L C -0.071 176.896 176.870 0.162 0.000 1.036 36 L CA -0.792 54.108 54.840 0.099 0.000 0.806 36 L CB 1.725 43.864 42.059 0.133 0.000 1.220 36 L HN 0.615 nan 8.230 nan 0.000 0.429 37 Q N 3.481 123.383 119.800 0.170 0.000 2.368 37 Q HA 0.281 4.531 4.340 -0.151 0.000 0.256 37 Q C 0.487 176.516 176.000 0.048 0.000 0.980 37 Q CA -0.378 55.504 55.803 0.131 0.000 0.887 37 Q CB 1.265 30.079 28.738 0.128 0.000 1.221 37 Q HN 0.803 nan 8.270 nan 0.000 0.458 38 I N 0.492 121.059 120.570 -0.006 0.000 3.728 38 I HA 0.513 4.592 4.170 -0.151 0.000 0.307 38 I C 0.596 176.724 176.117 0.019 0.000 1.276 38 I CA 0.168 61.466 61.300 -0.002 0.000 1.285 38 I CB 0.525 38.464 38.000 -0.102 0.000 1.038 38 I HN 0.567 nan 8.210 nan 0.000 0.445 39 G N 0.859 109.650 108.800 -0.015 0.000 2.323 39 G HA2 0.355 4.224 3.960 -0.151 0.000 0.291 39 G HA3 0.355 4.224 3.960 -0.151 0.000 0.291 39 G C -1.661 173.209 174.900 -0.052 0.000 1.278 39 G CA -1.014 44.075 45.100 -0.017 0.000 0.860 39 G HN 0.038 nan 8.290 nan 0.000 0.504 40 R N 0.336 120.816 120.500 -0.033 0.000 2.599 40 R HA 0.658 4.908 4.340 -0.151 0.000 0.295 40 R C 0.641 176.938 176.300 -0.006 0.000 0.963 40 R CA -0.212 55.866 56.100 -0.036 0.000 0.883 40 R CB 1.678 31.957 30.300 -0.035 0.000 1.171 40 R HN 0.957 nan 8.270 nan 0.000 0.450 41 S N 1.369 117.079 115.700 0.016 0.000 2.596 41 S HA -0.053 4.327 4.470 -0.151 0.000 0.260 41 S C 1.331 175.978 174.600 0.079 0.000 1.336 41 S CA -0.309 57.933 58.200 0.069 0.000 0.993 41 S CB 0.333 63.592 63.200 0.099 0.000 0.923 41 S HN 0.673 nan 8.310 nan 0.000 0.567 42 Y N 1.289 121.597 120.300 0.014 0.000 2.114 42 Y HA -0.170 4.293 4.550 -0.146 0.000 0.282 42 Y C 2.167 178.072 175.900 0.010 0.000 1.165 42 Y CA 2.411 60.517 58.100 0.009 0.000 1.148 42 Y CB -0.388 38.079 38.460 0.012 0.000 0.972 42 Y HN 0.842 nan 8.280 nan 0.000 0.504 43 E N -0.958 119.289 120.200 0.080 0.000 2.494 43 E HA 0.155 4.415 4.350 -0.151 0.000 0.193 43 E C 1.239 177.824 176.600 -0.025 0.000 1.074 43 E CA 0.469 56.872 56.400 0.006 0.000 0.867 43 E CB -0.082 29.672 29.700 0.091 0.000 0.924 43 E HN 0.654 nan 8.360 nan 0.000 0.502 44 G N 2.024 110.806 108.800 -0.031 0.000 2.141 44 G HA2 -0.285 3.584 3.960 -0.151 0.000 0.231 44 G HA3 -0.285 3.584 3.960 -0.151 0.000 0.231 44 G C 0.106 175.005 174.900 -0.001 0.000 0.984 44 G CA -0.381 44.700 45.100 -0.031 0.000 0.660 44 G HN 0.145 nan 8.290 nan 0.000 0.525 45 R N 1.288 121.804 120.500 0.027 0.000 2.490 45 R HA 0.414 4.663 4.340 -0.151 0.000 0.280 45 R C -2.144 174.151 176.300 -0.009 0.000 1.077 45 R CA -1.354 54.777 56.100 0.051 0.000 1.065 45 R CB 0.722 31.082 30.300 0.100 0.000 1.003 45 R HN 0.161 nan 8.270 nan 0.000 0.470 46 P HA 0.060 nan 4.420 nan 0.000 0.271 46 P C -0.525 176.491 177.300 -0.473 0.000 1.216 46 P CA 0.258 63.128 63.100 -0.383 0.000 0.776 46 P CB 0.635 31.912 31.700 -0.706 0.000 0.881 47 I N 3.871 124.203 120.570 -0.395 0.000 2.312 47 I HA 0.244 4.323 4.170 -0.151 0.000 0.290 47 I C -0.154 175.794 176.117 -0.282 0.000 1.008 47 I CA -0.678 60.489 61.300 -0.221 0.000 1.226 47 I CB 0.331 38.302 38.000 -0.048 0.000 1.371 47 I HN 0.242 nan 8.210 nan 0.000 0.468 48 Y N 5.298 125.548 120.300 -0.083 0.000 2.377 48 Y HA 0.597 5.056 4.550 -0.151 0.000 0.339 48 Y C -0.020 175.838 175.900 -0.069 0.000 1.011 48 Y CA -1.077 56.932 58.100 -0.152 0.000 1.093 48 Y CB 1.900 40.143 38.460 -0.362 0.000 1.201 48 Y HN 0.145 nan 8.280 nan 0.000 0.455 49 V N 4.913 124.904 119.914 0.127 0.000 2.540 49 V HA 0.394 4.423 4.120 -0.151 0.000 0.302 49 V C -0.418 175.712 176.094 0.060 0.000 1.035 49 V CA -1.069 61.278 62.300 0.079 0.000 0.873 49 V CB 1.992 33.845 31.823 0.049 0.000 0.992 49 V HN 0.566 nan 8.190 nan 0.000 0.428 50 L N 4.617 125.872 121.223 0.054 0.000 2.265 50 L HA 0.493 4.742 4.340 -0.151 0.000 0.288 50 L C 0.259 177.084 176.870 -0.074 0.000 1.058 50 L CA -0.210 54.584 54.840 -0.077 0.000 0.809 50 L CB 0.995 43.004 42.059 -0.084 0.000 1.179 50 L HN 0.591 nan 8.230 nan 0.000 0.429 51 K N 4.045 124.305 120.400 -0.233 0.000 2.240 51 K HA 0.408 4.637 4.320 -0.151 0.000 0.271 51 K C -1.361 174.955 176.600 -0.474 0.000 1.018 51 K CA -0.472 55.596 56.287 -0.364 0.000 0.874 51 K CB 0.694 33.048 32.500 -0.242 0.000 1.098 51 K HN 0.230 nan 8.250 nan 0.000 0.458 52 F N 2.333 122.108 119.950 -0.292 0.000 2.388 52 F HA 0.333 4.768 4.527 -0.152 0.000 0.358 52 F C 0.368 175.989 175.800 -0.298 0.000 1.122 52 F CA -0.362 57.510 58.000 -0.212 0.000 1.056 52 F CB 1.947 40.880 39.000 -0.111 0.000 1.155 52 F HN 0.384 nan 8.300 nan 0.000 0.461 53 S N 0.782 116.397 115.700 -0.142 0.000 2.543 53 S HA 0.384 4.763 4.470 -0.151 0.000 0.271 53 S C 0.293 174.772 174.600 -0.201 0.000 1.148 53 S CA -0.323 57.772 58.200 -0.175 0.000 0.914 53 S CB 1.255 64.373 63.200 -0.137 0.000 1.096 53 S HN 0.722 nan 8.310 nan 0.000 0.471 54 T N 0.804 115.222 114.554 -0.226 0.000 3.086 54 T HA 0.605 4.865 4.350 -0.151 0.000 0.250 54 T C 1.161 175.803 174.700 -0.098 0.000 1.074 54 T CA 0.762 62.736 62.100 -0.210 0.000 0.988 54 T CB -0.141 68.566 68.868 -0.269 0.000 0.988 54 T HN 1.620 nan 8.240 nan 0.000 0.530 55 G N 0.149 108.903 108.800 -0.077 0.000 2.250 55 G HA2 0.428 4.297 3.960 -0.151 0.000 0.189 55 G HA3 0.428 4.297 3.960 -0.151 0.000 0.189 55 G C 0.212 175.098 174.900 -0.024 0.000 1.298 55 G CA -0.096 44.981 45.100 -0.038 0.000 1.246 55 G HN 1.690 nan 8.290 nan 0.000 0.513 56 G N -1.738 107.053 108.800 -0.015 0.000 2.855 56 G HA2 0.470 4.339 3.960 -0.151 0.000 0.352 56 G HA3 0.470 4.339 3.960 -0.151 0.000 0.352 56 G C 0.159 175.057 174.900 -0.003 0.000 1.415 56 G CA 1.018 46.113 45.100 -0.008 0.000 0.871 56 G HN 2.645 nan 8.290 nan 0.000 0.543 57 S N -0.553 115.144 115.700 -0.005 0.000 2.594 57 S HA 0.791 5.171 4.470 -0.151 0.000 0.322 57 S C 1.145 175.731 174.600 -0.023 0.000 1.085 57 S CA 1.272 59.465 58.200 -0.011 0.000 1.116 57 S CB 0.075 63.267 63.200 -0.013 0.000 0.979 57 S HN 2.700 nan 8.310 nan 0.000 0.465 58 N N 1.847 120.525 118.700 -0.036 0.000 2.686 58 N HA -0.212 4.438 4.740 -0.151 0.000 0.249 58 N C 0.423 175.899 175.510 -0.057 0.000 1.082 58 N CA 1.746 54.733 53.050 -0.104 0.000 0.725 58 N CB -1.842 36.544 38.487 -0.168 0.000 1.009 58 N HN 1.166 nan 8.380 nan 0.000 0.545 59 R N -1.319 119.191 120.500 0.017 0.000 2.861 59 R HA 0.417 4.666 4.340 -0.151 0.000 0.268 59 R C -2.449 173.904 176.300 0.089 0.000 1.027 59 R CA -0.953 55.169 56.100 0.037 0.000 1.163 59 R CB -0.353 29.960 30.300 0.023 0.000 1.060 59 R HN 0.267 nan 8.270 nan 0.000 0.483 60 P HA 0.032 nan 4.420 nan 0.000 0.268 60 P C -1.135 176.189 177.300 0.039 0.000 1.208 60 P CA 0.290 63.433 63.100 0.071 0.000 0.777 60 P CB 0.849 32.588 31.700 0.064 0.000 0.875 61 A N 2.604 125.375 122.820 -0.081 0.000 2.469 61 A HA 0.758 4.988 4.320 -0.151 0.000 0.299 61 A C -0.982 176.656 177.584 0.090 0.000 1.098 61 A CA -0.697 51.237 52.037 -0.172 0.000 0.737 61 A CB 0.936 19.403 19.000 -0.887 0.000 1.312 61 A HN 0.425 nan 8.150 nan 0.000 0.414 62 I N 1.565 122.328 120.570 0.321 0.000 2.406 62 I HA 0.295 4.374 4.170 -0.151 0.000 0.290 62 I C -0.628 175.950 176.117 0.770 0.000 0.999 62 I CA -0.308 61.296 61.300 0.505 0.000 1.124 62 I CB 1.468 39.642 38.000 0.290 0.000 1.289 62 I HN 0.766 nan 8.210 nan 0.000 0.441 63 W N 8.451 130.123 121.300 0.620 0.000 2.433 63 W HA 0.656 5.222 4.660 -0.157 0.000 0.315 63 W C -1.721 174.866 176.519 0.113 0.000 1.087 63 W CA -0.683 56.868 57.345 0.344 0.000 1.205 63 W CB 1.273 30.649 29.460 -0.139 0.000 1.288 63 W HN 0.320 nan 8.180 nan 0.000 0.504 64 I N 6.862 126.999 120.570 -0.722 0.000 2.468 64 I HA 0.104 4.184 4.170 -0.151 0.000 0.285 64 I C -0.364 175.311 176.117 -0.738 0.000 1.039 64 I CA -0.593 60.434 61.300 -0.455 0.000 1.074 64 I CB 1.793 39.798 38.000 0.008 0.000 1.228 64 I HN 0.307 nan 8.210 nan 0.000 0.436 65 D N 7.537 127.714 120.400 -0.371 0.000 2.192 65 D HA 0.649 5.198 4.640 -0.151 0.000 0.246 65 D C -1.003 175.318 176.300 0.035 0.000 1.042 65 D CA -0.473 53.498 54.000 -0.049 0.000 0.847 65 D CB 2.788 43.840 40.800 0.420 0.000 1.186 65 D HN 0.196 nan 8.370 nan 0.000 0.461 66 L N 0.176 121.404 121.223 0.008 0.000 2.333 66 L HA 0.562 4.811 4.340 -0.151 0.000 0.263 66 L C 1.208 178.063 176.870 -0.025 0.000 1.014 66 L CA -0.574 54.257 54.840 -0.016 0.000 0.820 66 L CB 1.990 44.022 42.059 -0.046 0.000 1.352 66 L HN 0.767 nan 8.230 nan 0.000 0.421 67 G N 0.862 109.638 108.800 -0.040 0.000 2.198 67 G HA2 -0.304 3.565 3.960 -0.151 0.000 0.260 67 G HA3 -0.304 3.565 3.960 -0.151 0.000 0.260 67 G C 0.835 175.756 174.900 0.034 0.000 1.025 67 G CA 0.800 45.899 45.100 -0.002 0.000 0.769 67 G HN 0.718 nan 8.290 nan 0.000 0.507 68 I N -0.648 119.897 120.570 -0.041 0.000 2.361 68 I HA -0.002 4.077 4.170 -0.151 0.000 0.251 68 I C 1.170 177.302 176.117 0.024 0.000 1.133 68 I CA 0.915 62.213 61.300 -0.003 0.000 1.413 68 I CB 0.098 38.094 38.000 -0.006 0.000 1.073 68 I HN 0.450 nan 8.210 nan 0.000 0.424 69 H N -0.420 118.719 119.070 0.114 0.000 2.597 69 H HA 0.157 4.696 4.556 -0.028 0.000 0.303 69 H C 1.446 176.883 175.328 0.182 0.000 1.057 69 H CA -0.091 56.044 56.048 0.144 0.000 1.261 69 H CB 1.092 30.953 29.762 0.166 0.000 1.397 69 H HN 0.157 nan 8.280 nan 0.000 0.461 70 S N 3.461 119.384 115.700 0.371 0.000 2.399 70 S HA -0.251 4.128 4.470 -0.151 0.000 0.231 70 S C 1.925 176.853 174.600 0.547 0.000 1.022 70 S CA 1.059 59.551 58.200 0.487 0.000 0.983 70 S CB -0.128 63.418 63.200 0.576 0.000 0.803 70 S HN 0.724 nan 8.310 nan 0.000 0.480 71 R N 1.879 122.549 120.500 0.282 0.000 2.280 71 R HA 0.118 4.367 4.340 -0.151 0.000 0.207 71 R C 0.338 176.711 176.300 0.120 0.000 1.043 71 R CA 0.873 57.003 56.100 0.050 0.000 1.006 71 R CB -0.644 29.487 30.300 -0.282 0.000 0.885 71 R HN 0.431 nan 8.270 nan 0.000 0.467 72 E N 0.917 121.308 120.200 0.319 0.000 2.261 72 E HA -0.030 4.229 4.350 -0.151 0.000 0.308 72 E C -0.308 176.578 176.600 0.476 0.000 1.400 72 E CA -0.519 56.132 56.400 0.418 0.000 1.542 72 E CB -0.025 29.926 29.700 0.418 0.000 1.369 72 E HN 0.356 nan 8.360 nan 0.000 0.493 73 W N 0.516 121.907 121.300 0.152 0.000 2.364 73 W HA -0.173 4.402 4.660 -0.142 0.000 0.281 73 W C 1.811 178.491 176.519 0.269 0.000 1.219 73 W CA 0.202 57.614 57.345 0.112 0.000 1.220 73 W CB -0.444 28.806 29.460 -0.351 0.000 1.127 73 W HN 0.425 nan 8.180 nan 0.000 0.556 74 I N 1.041 121.914 120.570 0.504 0.000 2.454 74 I HA -0.276 3.803 4.170 -0.151 0.000 0.254 74 I C 2.530 178.795 176.117 0.247 0.000 1.156 74 I CA 2.360 63.923 61.300 0.438 0.000 1.433 74 I CB -0.867 37.329 38.000 0.326 0.000 1.082 74 I HN 0.028 nan 8.210 nan 0.000 0.432 75 T N -1.995 112.689 114.554 0.217 0.000 2.732 75 T HA -0.190 4.070 4.350 -0.151 0.000 0.261 75 T C 1.816 176.516 174.700 0.001 0.000 1.040 75 T CA 1.345 63.495 62.100 0.083 0.000 1.145 75 T CB -0.619 68.304 68.868 0.092 0.000 0.866 75 T HN 0.357 nan 8.240 nan 0.000 0.427 76 Q N 1.742 121.553 119.800 0.018 0.000 2.124 76 Q HA 0.230 4.479 4.340 -0.151 0.000 0.202 76 Q C 2.682 178.670 176.000 -0.021 0.000 0.977 76 Q CA 1.677 57.424 55.803 -0.092 0.000 0.850 76 Q CB -0.854 27.688 28.738 -0.328 0.000 0.901 76 Q HN 0.739 nan 8.270 nan 0.000 0.429 77 A N 0.016 122.903 122.820 0.111 0.000 1.902 77 A HA -0.190 4.039 4.320 -0.151 0.000 0.217 77 A C 2.243 179.839 177.584 0.020 0.000 1.181 77 A CA 1.892 54.005 52.037 0.128 0.000 0.623 77 A CB -0.945 18.179 19.000 0.208 0.000 0.818 77 A HN 0.375 nan 8.150 nan 0.000 0.443 78 T N -0.297 114.207 114.554 -0.084 0.000 2.821 78 T HA -0.023 4.236 4.350 -0.151 0.000 0.267 78 T C 1.935 176.350 174.700 -0.475 0.000 1.046 78 T CA 1.348 63.260 62.100 -0.313 0.000 1.139 78 T CB -0.523 68.073 68.868 -0.453 0.000 0.871 78 T HN 0.588 nan 8.240 nan 0.000 0.454 79 G N 1.075 109.674 108.800 -0.335 0.000 2.418 79 G HA2 -0.163 3.706 3.960 -0.151 0.000 0.217 79 G HA3 -0.163 3.706 3.960 -0.151 0.000 0.217 79 G C 1.692 176.519 174.900 -0.123 0.000 1.158 79 G CA 0.816 45.778 45.100 -0.229 0.000 0.771 79 G HN 0.430 nan 8.290 nan 0.000 0.545 80 V N -0.464 119.361 119.914 -0.149 0.000 2.287 80 V HA -0.190 3.839 4.120 -0.151 0.000 0.248 80 V C 2.265 178.267 176.094 -0.153 0.000 1.053 80 V CA 1.958 64.053 62.300 -0.342 0.000 1.027 80 V CB -0.667 30.860 31.823 -0.494 0.000 0.646 80 V HN 0.618 nan 8.190 nan 0.000 0.447 81 W N -0.029 121.178 121.300 -0.155 0.000 2.335 81 W HA -0.210 4.360 4.660 -0.150 0.000 0.311 81 W C 2.304 178.667 176.519 -0.261 0.000 1.213 81 W CA 1.657 58.895 57.345 -0.179 0.000 1.274 81 W CB -0.367 29.011 29.460 -0.137 0.000 1.148 81 W HN 0.199 nan 8.180 nan 0.000 0.498 82 F N 0.719 120.555 119.950 -0.190 0.000 2.065 82 F HA -0.266 4.173 4.527 -0.148 0.000 0.298 82 F C 2.561 177.525 175.800 -1.394 0.000 1.112 82 F CA 1.673 59.203 58.000 -0.783 0.000 1.212 82 F CB -1.774 36.861 39.000 -0.607 0.000 0.975 82 F HN 0.013 nan 8.300 nan 0.000 0.476 83 A N -0.332 122.145 122.820 -0.571 0.000 1.892 83 A HA -0.296 3.933 4.320 -0.151 0.000 0.218 83 A C 2.246 179.682 177.584 -0.247 0.000 1.188 83 A CA 2.341 54.203 52.037 -0.292 0.000 0.631 83 A CB -0.778 18.421 19.000 0.333 0.000 0.822 83 A HN 0.266 nan 8.150 nan 0.000 0.447 84 K N 0.096 120.370 120.400 -0.211 0.000 2.026 84 K HA -0.160 4.069 4.320 -0.151 0.000 0.208 84 K C 1.988 178.236 176.600 -0.587 0.000 1.048 84 K CA 2.061 58.168 56.287 -0.300 0.000 0.929 84 K CB -0.272 32.002 32.500 -0.377 0.000 0.713 84 K HN 0.277 nan 8.250 nan 0.000 0.439 85 K N -0.115 119.706 120.400 -0.965 0.000 2.063 85 K HA -0.109 4.120 4.320 -0.151 0.000 0.208 85 K C 1.818 177.950 176.600 -0.780 0.000 1.048 85 K CA 1.605 57.233 56.287 -1.098 0.000 0.928 85 K CB -0.538 31.005 32.500 -1.595 0.000 0.713 85 K HN 0.120 nan 8.250 nan 0.000 0.442 86 F N 0.920 120.349 119.950 -0.869 0.000 2.126 86 F HA -0.170 4.266 4.527 -0.152 0.000 0.299 86 F C 2.511 178.203 175.800 -0.180 0.000 1.096 86 F CA 1.752 59.353 58.000 -0.664 0.000 1.255 86 F CB -1.798 36.740 39.000 -0.770 0.000 0.997 86 F HN 0.304 nan 8.300 nan 0.000 0.479 87 T N -2.476 112.059 114.554 -0.031 0.000 2.951 87 T HA -0.105 4.154 4.350 -0.151 0.000 0.268 87 T C 1.633 176.247 174.700 -0.145 0.000 1.073 87 T CA 1.301 63.312 62.100 -0.149 0.000 1.134 87 T CB -0.383 68.144 68.868 -0.568 0.000 0.884 87 T HN 0.347 nan 8.240 nan 0.000 0.479 88 E N 0.938 121.028 120.200 -0.184 0.000 2.076 88 E HA -0.055 4.205 4.350 -0.151 0.000 0.190 88 E C 1.765 178.334 176.600 -0.052 0.000 0.979 88 E CA 1.134 57.452 56.400 -0.137 0.000 0.807 88 E CB -0.030 29.528 29.700 -0.236 0.000 0.761 88 E HN 0.438 nan 8.360 nan 0.000 0.454 89 D N -0.506 119.864 120.400 -0.050 0.000 2.289 89 D HA -0.063 4.486 4.640 -0.151 0.000 0.207 89 D C -0.143 176.332 176.300 0.291 0.000 0.966 89 D CA 0.246 54.285 54.000 0.066 0.000 0.868 89 D CB 0.025 40.789 40.800 -0.059 0.000 0.943 89 D HN 0.055 nan 8.370 nan 0.000 0.514 90 Y N 0.620 121.097 120.300 0.295 0.000 2.569 90 Y HA 0.310 4.769 4.550 -0.151 0.000 0.332 90 Y C 1.477 177.435 175.900 0.097 0.000 1.120 90 Y CA 0.861 59.093 58.100 0.220 0.000 1.416 90 Y CB 0.288 38.836 38.460 0.145 0.000 1.210 90 Y HN 0.179 nan 8.280 nan 0.000 0.528 91 G N 4.279 112.662 108.800 -0.694 0.000 2.176 91 G HA2 -0.250 3.619 3.960 -0.151 0.000 0.253 91 G HA3 -0.250 3.619 3.960 -0.151 0.000 0.253 91 G C 0.763 175.546 174.900 -0.195 0.000 0.979 91 G CA 0.542 45.340 45.100 -0.503 0.000 0.641 91 G HN 0.543 nan 8.290 nan 0.000 0.530 92 Q N -0.314 119.429 119.800 -0.095 0.000 2.619 92 Q HA 0.188 4.437 4.340 -0.151 0.000 0.230 92 Q C 0.435 176.435 176.000 0.000 0.000 0.871 92 Q CA 0.781 56.565 55.803 -0.032 0.000 0.934 92 Q CB 0.141 28.877 28.738 -0.004 0.000 1.183 92 Q HN 0.533 nan 8.270 nan 0.000 0.631 93 D N 2.194 122.627 120.400 0.055 0.000 2.316 93 D HA 0.131 4.681 4.640 -0.151 0.000 0.245 93 D C -1.804 174.537 176.300 0.069 0.000 1.171 93 D CA -1.875 52.178 54.000 0.089 0.000 0.856 93 D CB 1.780 42.685 40.800 0.175 0.000 1.090 93 D HN -0.168 nan 8.370 nan 0.000 0.476 94 P HA -0.174 nan 4.420 nan 0.000 0.216 94 P C 1.257 178.565 177.300 0.013 0.000 1.153 94 P CA 0.781 63.880 63.100 -0.002 0.000 0.858 94 P CB 0.194 31.888 31.700 -0.011 0.000 0.789 95 S N -1.935 113.789 115.700 0.040 0.000 2.355 95 S HA -0.149 4.231 4.470 -0.151 0.000 0.222 95 S C 1.779 176.431 174.600 0.086 0.000 1.031 95 S CA 0.782 59.002 58.200 0.034 0.000 0.993 95 S CB -1.042 62.166 63.200 0.013 0.000 0.859 95 S HN -0.018 nan 8.310 nan 0.000 0.453 96 F N 2.331 122.297 119.950 0.028 0.000 2.186 96 F HA -0.020 4.417 4.527 -0.151 0.000 0.299 96 F C 2.348 178.207 175.800 0.098 0.000 1.090 96 F CA 1.824 59.871 58.000 0.079 0.000 1.307 96 F CB -0.986 38.134 39.000 0.201 0.000 1.019 96 F HN 0.182 nan 8.300 nan 0.000 0.489 97 T N 0.474 115.045 114.554 0.030 0.000 2.684 97 T HA -0.202 4.058 4.350 -0.151 0.000 0.267 97 T C 2.265 176.944 174.700 -0.035 0.000 1.036 97 T CA 1.531 63.600 62.100 -0.051 0.000 1.148 97 T CB -0.873 67.883 68.868 -0.187 0.000 0.863 97 T HN 0.344 nan 8.240 nan 0.000 0.436 98 A N 0.938 123.725 122.820 -0.054 0.000 1.908 98 A HA -0.058 4.171 4.320 -0.151 0.000 0.218 98 A C 2.283 179.810 177.584 -0.093 0.000 1.181 98 A CA 1.331 53.335 52.037 -0.056 0.000 0.627 98 A CB -0.811 18.160 19.000 -0.049 0.000 0.818 98 A HN 0.528 nan 8.150 nan 0.000 0.445 99 I N -1.220 119.257 120.570 -0.155 0.000 2.142 99 I HA -0.216 3.863 4.170 -0.151 0.000 0.240 99 I C 2.236 178.191 176.117 -0.271 0.000 1.078 99 I CA 1.002 62.180 61.300 -0.204 0.000 1.343 99 I CB -0.199 37.671 38.000 -0.217 0.000 1.046 99 I HN 0.267 nan 8.210 nan 0.000 0.405 100 L N 0.235 121.201 121.223 -0.428 0.000 2.376 100 L HA -0.132 4.117 4.340 -0.151 0.000 0.219 100 L C 1.686 178.420 176.870 -0.227 0.000 1.133 100 L CA 1.676 56.260 54.840 -0.427 0.000 0.816 100 L CB -0.831 40.815 42.059 -0.688 0.000 0.933 100 L HN 0.176 nan 8.230 nan 0.000 0.449 101 D N -1.488 118.867 120.400 -0.074 0.000 2.269 101 D HA -0.053 4.496 4.640 -0.151 0.000 0.208 101 D C 1.999 178.272 176.300 -0.044 0.000 0.963 101 D CA 1.316 55.308 54.000 -0.013 0.000 0.864 101 D CB 0.323 41.146 40.800 0.039 0.000 0.936 101 D HN 0.452 nan 8.370 nan 0.000 0.505 102 S N -1.711 113.950 115.700 -0.064 0.000 2.559 102 S HA 0.278 4.658 4.470 -0.151 0.000 0.226 102 S C 0.753 175.327 174.600 -0.042 0.000 1.030 102 S CA -0.329 57.845 58.200 -0.044 0.000 0.956 102 S CB 0.959 64.139 63.200 -0.034 0.000 0.900 102 S HN -0.022 nan 8.310 nan 0.000 0.510 103 M N 1.806 121.362 119.600 -0.073 0.000 2.550 103 M HA 0.503 4.892 4.480 -0.151 0.000 0.292 103 M C -1.851 174.397 176.300 -0.086 0.000 1.221 103 M CA -0.642 54.627 55.300 -0.052 0.000 0.873 103 M CB 2.008 34.587 32.600 -0.035 0.000 1.727 103 M HN -0.118 nan 8.290 nan 0.000 0.459 104 D N 2.038 122.417 120.400 -0.035 0.000 2.225 104 D HA 0.583 5.133 4.640 -0.151 0.000 0.249 104 D C -0.749 175.507 176.300 -0.072 0.000 1.052 104 D CA -0.041 53.899 54.000 -0.101 0.000 0.909 104 D CB 1.546 42.292 40.800 -0.090 0.000 1.186 104 D HN 0.394 nan 8.370 nan 0.000 0.431 105 I N 1.412 121.895 120.570 -0.144 0.000 2.404 105 I HA 0.293 4.372 4.170 -0.151 0.000 0.293 105 I C -0.604 175.503 176.117 -0.016 0.000 0.992 105 I CA -0.750 60.551 61.300 0.002 0.000 1.149 105 I CB 0.935 38.853 38.000 -0.137 0.000 1.315 105 I HN 0.061 nan 8.210 nan 0.000 0.446 106 F N 6.812 126.956 119.950 0.323 0.000 2.402 106 F HA 0.478 4.914 4.527 -0.153 0.000 0.355 106 F C -0.350 175.440 175.800 -0.015 0.000 1.123 106 F CA -0.668 57.507 58.000 0.292 0.000 1.021 106 F CB 1.514 40.866 39.000 0.586 0.000 1.160 106 F HN 0.226 nan 8.300 nan 0.000 0.451 107 L N 4.064 125.396 121.223 0.182 0.000 2.319 107 L HA 0.442 4.691 4.340 -0.151 0.000 0.281 107 L C -0.532 176.312 176.870 -0.044 0.000 1.005 107 L CA -0.254 54.627 54.840 0.068 0.000 0.828 107 L CB 1.386 43.668 42.059 0.371 0.000 1.227 107 L HN 0.614 nan 8.230 nan 0.000 0.415 108 E N 4.818 124.868 120.200 -0.251 0.000 2.063 108 E HA 0.242 4.501 4.350 -0.151 0.000 0.265 108 E C 0.502 177.089 176.600 -0.022 0.000 0.919 108 E CA -0.177 56.162 56.400 -0.102 0.000 0.756 108 E CB 0.765 30.415 29.700 -0.083 0.000 1.120 108 E HN 0.806 nan 8.360 nan 0.000 0.414 109 I N 3.040 123.630 120.570 0.034 0.000 2.286 109 I HA -0.096 3.983 4.170 -0.151 0.000 0.245 109 I C 0.415 176.508 176.117 -0.041 0.000 1.104 109 I CA 0.632 61.935 61.300 0.006 0.000 1.397 109 I CB 0.417 38.439 38.000 0.037 0.000 1.072 109 I HN 0.300 nan 8.210 nan 0.000 0.417 110 V N 0.979 120.904 119.914 0.020 0.000 2.276 110 V HA 0.131 4.161 4.120 -0.151 0.000 0.268 110 V C 0.828 176.970 176.094 0.080 0.000 1.032 110 V CA -0.183 62.094 62.300 -0.038 0.000 0.810 110 V CB 0.581 32.364 31.823 -0.066 0.000 1.060 110 V HN 0.171 nan 8.190 nan 0.000 0.446 111 T N 1.226 115.829 114.554 0.082 0.000 2.995 111 T HA -0.077 4.182 4.350 -0.151 0.000 0.269 111 T C 0.964 175.755 174.700 0.152 0.000 1.091 111 T CA 1.317 63.507 62.100 0.150 0.000 1.128 111 T CB -0.167 68.814 68.868 0.189 0.000 0.891 111 T HN 0.671 nan 8.240 nan 0.000 0.492 112 N N 1.000 119.789 118.700 0.149 0.000 2.790 112 N HA 0.146 4.796 4.740 -0.151 0.000 0.256 112 N C -2.287 173.363 175.510 0.233 0.000 1.409 112 N CA -1.851 51.314 53.050 0.191 0.000 0.799 112 N CB 1.504 40.123 38.487 0.219 0.000 1.170 112 N HN -0.017 nan 8.380 nan 0.000 0.507 113 P HA -0.047 nan 4.420 nan 0.000 0.219 113 P C 0.331 177.781 177.300 0.250 0.000 1.150 113 P CA 0.972 64.211 63.100 0.231 0.000 0.814 113 P CB 0.498 32.316 31.700 0.198 0.000 0.787 114 D N 0.333 120.863 120.400 0.216 0.000 2.097 114 D HA -0.097 4.452 4.640 -0.151 0.000 0.195 114 D C 2.395 178.840 176.300 0.241 0.000 0.989 114 D CA 1.741 55.856 54.000 0.192 0.000 0.827 114 D CB -1.225 39.670 40.800 0.158 0.000 0.966 114 D HN 0.164 nan 8.370 nan 0.000 0.456 115 G N 0.111 109.105 108.800 0.324 0.000 2.440 115 G HA2 -0.290 3.579 3.960 -0.151 0.000 0.218 115 G HA3 -0.290 3.579 3.960 -0.151 0.000 0.218 115 G C 1.488 176.708 174.900 0.533 0.000 1.154 115 G CA 0.343 45.735 45.100 0.486 0.000 0.767 115 G HN 0.184 nan 8.290 nan 0.000 0.552 116 F N 2.447 122.581 119.950 0.307 0.000 2.102 116 F HA 0.049 4.479 4.527 -0.161 0.000 0.298 116 F C 2.839 178.848 175.800 0.349 0.000 1.105 116 F CA 1.039 59.224 58.000 0.308 0.000 1.239 116 F CB -0.564 38.541 39.000 0.175 0.000 0.991 116 F HN 0.236 nan 8.300 nan 0.000 0.474 117 A N -0.292 122.676 122.820 0.246 0.000 1.883 117 A HA -0.272 3.958 4.320 -0.151 0.000 0.217 117 A C 2.206 179.884 177.584 0.157 0.000 1.186 117 A CA 1.797 53.897 52.037 0.106 0.000 0.624 117 A CB -1.682 17.375 19.000 0.096 0.000 0.822 117 A HN 0.454 nan 8.150 nan 0.000 0.444 118 F N 1.733 121.705 119.950 0.038 0.000 2.216 118 F HA -0.167 4.262 4.527 -0.163 0.000 0.300 118 F C 2.756 178.576 175.800 0.033 0.000 1.085 118 F CA 2.175 60.146 58.000 -0.049 0.000 1.326 118 F CB -0.387 38.453 39.000 -0.266 0.000 1.027 118 F HN 0.378 nan 8.300 nan 0.000 0.497 119 T N -3.576 111.124 114.554 0.243 0.000 2.962 119 T HA -0.178 4.081 4.350 -0.151 0.000 0.270 119 T C 1.571 176.298 174.700 0.046 0.000 1.088 119 T CA 1.813 64.017 62.100 0.174 0.000 1.127 119 T CB -0.699 68.401 68.868 0.387 0.000 0.883 119 T HN 0.392 nan 8.240 nan 0.000 0.493 120 H N 1.227 120.318 119.070 0.035 0.000 2.465 120 H HA 0.215 4.683 4.556 -0.147 0.000 0.289 120 H C 2.705 177.980 175.328 -0.088 0.000 1.022 120 H CA 1.425 57.471 56.048 -0.004 0.000 1.340 120 H CB 0.189 29.858 29.762 -0.154 0.000 1.437 120 H HN 0.577 nan 8.280 nan 0.000 0.539 121 S N -0.982 114.682 115.700 -0.060 0.000 2.470 121 S HA 0.037 4.416 4.470 -0.151 0.000 0.222 121 S C 1.539 175.966 174.600 -0.288 0.000 1.024 121 S CA 0.347 58.457 58.200 -0.151 0.000 0.931 121 S CB 0.563 63.679 63.200 -0.140 0.000 0.791 121 S HN 0.216 nan 8.310 nan 0.000 0.513 122 Q N 0.072 119.565 119.800 -0.513 0.000 2.546 122 Q HA 0.345 4.594 4.340 -0.151 0.000 0.226 122 Q C -0.610 175.107 176.000 -0.472 0.000 0.769 122 Q CA 0.289 55.708 55.803 -0.640 0.000 0.954 122 Q CB 0.253 28.220 28.738 -1.286 0.000 1.319 122 Q HN 0.499 nan 8.270 nan 0.000 0.534 123 N N 0.817 119.229 118.700 -0.479 0.000 2.581 123 N HA 0.146 4.796 4.740 -0.151 0.000 0.279 123 N C 0.137 175.643 175.510 -0.006 0.000 1.124 123 N CA 0.072 53.056 53.050 -0.110 0.000 0.833 123 N CB 1.428 40.025 38.487 0.185 0.000 1.338 123 N HN -0.103 nan 8.380 nan 0.000 0.533 124 R N 3.077 123.516 120.500 -0.103 0.000 2.159 124 R HA 0.095 4.344 4.340 -0.151 0.000 0.237 124 R C 0.742 176.927 176.300 -0.193 0.000 1.131 124 R CA 1.588 57.553 56.100 -0.225 0.000 0.982 124 R CB -0.211 29.882 30.300 -0.346 0.000 0.868 124 R HN 0.678 nan 8.270 nan 0.000 0.453 125 L N -0.293 120.890 121.223 -0.067 0.000 2.653 125 L HA 0.169 4.418 4.340 -0.151 0.000 0.231 125 L C 0.361 177.218 176.870 -0.021 0.000 1.153 125 L CA -0.695 54.079 54.840 -0.111 0.000 0.933 125 L CB -0.185 41.816 42.059 -0.096 0.000 1.175 125 L HN 0.227 nan 8.230 nan 0.000 0.473 126 W N 2.335 123.634 121.300 -0.001 0.000 2.264 126 W HA -0.045 4.574 4.660 -0.067 0.000 0.331 126 W C 1.108 177.655 176.519 0.047 0.000 1.364 126 W CA 0.472 57.873 57.345 0.093 0.000 1.253 126 W CB 0.685 30.334 29.460 0.315 0.000 1.215 126 W HN 0.228 nan 8.180 nan 0.000 0.561 127 R N 3.583 123.729 120.500 -0.590 0.000 2.164 127 R HA 0.084 4.333 4.340 -0.151 0.000 0.198 127 R C 0.538 176.716 176.300 -0.203 0.000 1.028 127 R CA 0.324 56.217 56.100 -0.344 0.000 1.083 127 R CB 0.182 30.209 30.300 -0.455 0.000 1.026 127 R HN 0.303 nan 8.270 nan 0.000 0.514 128 K N 0.857 120.908 120.400 -0.582 0.000 2.155 128 K HA 0.116 4.345 4.320 -0.151 0.000 0.237 128 K C 0.352 177.116 176.600 0.273 0.000 1.040 128 K CA 0.133 56.339 56.287 -0.135 0.000 0.912 128 K CB 0.796 33.150 32.500 -0.243 0.000 1.137 128 K HN 0.155 nan 8.250 nan 0.000 0.498 129 T N -0.952 113.748 114.554 0.242 0.000 2.681 129 T HA 0.109 4.368 4.350 -0.151 0.000 0.333 129 T C 0.818 175.701 174.700 0.304 0.000 1.049 129 T CA -0.243 62.005 62.100 0.247 0.000 1.002 129 T CB 0.390 69.317 68.868 0.100 0.000 1.161 129 T HN 0.382 nan 8.240 nan 0.000 0.519 130 R N 0.381 120.938 120.500 0.096 0.000 2.629 130 R HA 0.247 4.496 4.340 -0.151 0.000 0.386 130 R C 0.529 176.678 176.300 -0.250 0.000 1.071 130 R CA -0.193 55.870 56.100 -0.063 0.000 1.104 130 R CB -0.184 30.035 30.300 -0.134 0.000 1.370 130 R HN 0.853 nan 8.270 nan 0.000 0.574 131 S N -0.205 115.216 115.700 -0.465 0.000 2.562 131 S HA 0.196 4.575 4.470 -0.151 0.000 0.281 131 S C 0.694 174.935 174.600 -0.599 0.000 1.333 131 S CA -0.570 56.929 58.200 -1.168 0.000 1.052 131 S CB 1.461 64.153 63.200 -0.847 0.000 0.884 131 S HN -0.060 nan 8.310 nan 0.000 0.506 132 V N 3.703 123.283 119.914 -0.556 0.000 2.508 132 V HA 0.227 4.257 4.120 -0.151 0.000 0.281 132 V C 0.662 176.720 176.094 -0.060 0.000 1.041 132 V CA -0.331 61.895 62.300 -0.124 0.000 1.016 132 V CB 0.746 32.608 31.823 0.065 0.000 0.984 132 V HN 1.024 nan 8.190 nan 0.000 0.478 133 T N 3.860 118.402 114.554 -0.019 0.000 2.744 133 T HA 0.176 4.435 4.350 -0.151 0.000 0.291 133 T C 1.331 176.044 174.700 0.020 0.000 0.957 133 T CA 0.126 62.238 62.100 0.019 0.000 1.002 133 T CB 1.396 70.263 68.868 -0.002 0.000 0.919 133 T HN 0.954 nan 8.240 nan 0.000 0.468 134 S N 2.775 118.500 115.700 0.043 0.000 2.359 134 S HA -0.115 4.264 4.470 -0.151 0.000 0.222 134 S C 1.456 176.071 174.600 0.025 0.000 1.038 134 S CA 0.776 59.001 58.200 0.042 0.000 1.051 134 S CB -0.264 62.969 63.200 0.056 0.000 0.944 134 S HN 0.480 nan 8.310 nan 0.000 0.433 135 S N 1.292 117.002 115.700 0.017 0.000 2.577 135 S HA 0.603 4.982 4.470 -0.151 0.000 0.239 135 S C -0.235 174.355 174.600 -0.016 0.000 1.236 135 S CA -0.414 57.789 58.200 0.005 0.000 1.233 135 S CB 0.015 63.220 63.200 0.009 0.000 0.908 135 S HN 0.540 nan 8.310 nan 0.000 0.493 136 S N 0.350 116.037 115.700 -0.021 0.000 2.541 136 S HA 0.508 4.887 4.470 -0.151 0.000 0.271 136 S C 0.249 174.833 174.600 -0.027 0.000 1.133 136 S CA -0.688 57.487 58.200 -0.041 0.000 0.876 136 S CB 0.800 63.950 63.200 -0.083 0.000 1.105 136 S HN 0.331 nan 8.310 nan 0.000 0.470 137 L N 1.706 122.914 121.223 -0.026 0.000 2.599 137 L HA 0.262 4.511 4.340 -0.151 0.000 0.230 137 L C 0.352 177.218 176.870 -0.007 0.000 1.141 137 L CA 0.137 54.970 54.840 -0.012 0.000 0.877 137 L CB -0.077 41.978 42.059 -0.007 0.000 1.009 137 L HN 0.472 nan 8.230 nan 0.000 0.447 138 c N -0.447 118.140 118.600 -0.022 0.000 2.365 138 c HA 0.626 5.106 4.570 -0.151 0.000 0.349 138 c C 0.424 174.518 174.090 0.007 0.000 1.191 138 c CA -0.727 55.601 56.329 -0.000 0.000 2.114 138 c CB 2.176 44.663 42.510 -0.037 0.000 2.367 138 c HN -0.060 nan 8.230 nan 0.000 0.530 139 V N 1.829 121.792 119.914 0.081 0.000 2.680 139 V HA 0.921 4.950 4.120 -0.151 0.000 0.309 139 V C 0.342 176.566 176.094 0.216 0.000 1.052 139 V CA 0.732 63.076 62.300 0.073 0.000 0.908 139 V CB 1.406 33.204 31.823 -0.042 0.000 1.001 139 V HN 1.442 nan 8.190 nan 0.000 0.431 140 G N 2.900 111.777 108.800 0.128 0.000 2.690 140 G HA2 0.092 3.962 3.960 -0.151 0.000 0.686 140 G HA3 0.092 3.962 3.960 -0.151 0.000 0.686 140 G C -1.338 173.668 174.900 0.177 0.000 1.277 140 G CA -0.352 44.855 45.100 0.178 0.000 0.799 140 G HN 0.977 nan 8.290 nan 0.000 0.613 141 V N 1.334 121.309 119.914 0.101 0.000 2.735 141 V HA 0.543 4.572 4.120 -0.151 0.000 0.310 141 V C -0.190 175.927 176.094 0.038 0.000 1.061 141 V CA -0.626 61.700 62.300 0.044 0.000 0.913 141 V CB 1.970 33.734 31.823 -0.099 0.000 1.005 141 V HN 0.964 nan 8.190 nan 0.000 0.428 142 D N 2.969 123.391 120.400 0.036 0.000 2.342 142 D HA 0.236 4.785 4.640 -0.151 0.000 0.260 142 D C 0.983 177.388 176.300 0.175 0.000 1.278 142 D CA 0.420 54.496 54.000 0.126 0.000 0.910 142 D CB 1.770 42.640 40.800 0.117 0.000 1.079 142 D HN 0.667 nan 8.370 nan 0.000 0.496 143 A N 4.475 127.418 122.820 0.205 0.000 2.067 143 A HA -0.192 4.037 4.320 -0.151 0.000 0.219 143 A C 1.770 179.558 177.584 0.340 0.000 1.158 143 A CA 0.759 52.894 52.037 0.163 0.000 0.661 143 A CB -0.174 18.908 19.000 0.135 0.000 0.801 143 A HN 0.537 nan 8.150 nan 0.000 0.452 144 N N -0.573 118.365 118.700 0.397 0.000 2.313 144 N HA 0.058 4.707 4.740 -0.151 0.000 0.207 144 N C 0.835 176.598 175.510 0.421 0.000 1.141 144 N CA 0.122 53.454 53.050 0.470 0.000 0.830 144 N CB 0.066 38.756 38.487 0.339 0.000 1.008 144 N HN 0.200 nan 8.380 nan 0.000 0.481 145 R N -0.909 119.807 120.500 0.361 0.000 2.535 145 R HA 0.234 4.483 4.340 -0.151 0.000 0.323 145 R C 0.516 177.001 176.300 0.308 0.000 0.979 145 R CA -0.078 56.186 56.100 0.274 0.000 1.120 145 R CB -0.325 30.074 30.300 0.164 0.000 1.306 145 R HN 0.277 nan 8.270 nan 0.000 0.540 146 N N -0.319 118.576 118.700 0.325 0.000 2.236 146 N HA 0.013 4.663 4.740 -0.151 0.000 0.196 146 N C -0.571 174.966 175.510 0.045 0.000 1.114 146 N CA -0.126 53.039 53.050 0.191 0.000 0.859 146 N CB 0.464 38.899 38.487 -0.086 0.000 0.982 146 N HN -0.023 nan 8.380 nan 0.000 0.493 147 W N 1.187 122.529 121.300 0.069 0.000 2.237 147 W HA 0.182 4.744 4.660 -0.162 0.000 0.335 147 W C 0.576 177.110 176.519 0.024 0.000 1.230 147 W CA -0.505 56.798 57.345 -0.070 0.000 1.253 147 W CB 0.303 29.731 29.460 -0.053 0.000 1.129 147 W HN -0.053 nan 8.180 nan 0.000 0.590 148 D N 1.815 122.324 120.400 0.180 0.000 2.688 148 D HA 0.368 4.918 4.640 -0.151 0.000 0.228 148 D C -0.883 175.603 176.300 0.311 0.000 1.116 148 D CA 0.200 54.318 54.000 0.197 0.000 1.023 148 D CB -0.596 40.290 40.800 0.144 0.000 1.100 148 D HN 0.351 nan 8.370 nan 0.000 0.487 149 A N 0.954 123.897 122.820 0.205 0.000 2.611 149 A HA 0.575 4.805 4.320 -0.151 0.000 0.282 149 A C 0.910 178.285 177.584 -0.348 0.000 1.114 149 A CA -0.314 51.712 52.037 -0.019 0.000 0.800 149 A CB 0.667 19.765 19.000 0.163 0.000 1.325 149 A HN 0.448 nan 8.150 nan 0.000 0.411 150 G N 1.175 109.580 108.800 -0.658 0.000 2.283 150 G HA2 -0.232 3.637 3.960 -0.151 0.000 0.280 150 G HA3 -0.232 3.637 3.960 -0.151 0.000 0.280 150 G C 0.165 174.949 174.900 -0.194 0.000 1.029 150 G CA 0.578 45.273 45.100 -0.675 0.000 0.840 150 G HN 1.782 nan 8.290 nan 0.000 0.505 151 F N 0.624 120.461 119.950 -0.188 0.000 2.629 151 F HA 0.362 4.799 4.527 -0.150 0.000 0.377 151 F C 1.577 177.263 175.800 -0.190 0.000 1.101 151 F CA 1.535 59.449 58.000 -0.144 0.000 1.301 151 F CB 0.469 39.393 39.000 -0.126 0.000 1.062 151 F HN 1.072 nan 8.300 nan 0.000 0.583 152 G N 3.675 111.795 108.800 -1.133 0.000 2.184 152 G HA2 -0.323 3.546 3.960 -0.151 0.000 0.264 152 G HA3 -0.323 3.546 3.960 -0.151 0.000 0.264 152 G C 0.542 175.257 174.900 -0.308 0.000 0.975 152 G CA 0.389 44.915 45.100 -0.956 0.000 0.642 152 G HN 0.720 nan 8.290 nan 0.000 0.536 153 K N 0.515 120.806 120.400 -0.181 0.000 2.118 153 K HA 0.660 4.889 4.320 -0.151 0.000 0.240 153 K C 1.169 177.764 176.600 -0.007 0.000 1.035 153 K CA -0.199 56.062 56.287 -0.044 0.000 0.899 153 K CB 0.447 32.959 32.500 0.020 0.000 1.085 153 K HN 0.587 nan 8.250 nan 0.000 0.498 154 A N 0.112 122.946 122.820 0.024 0.000 2.561 154 A HA 0.339 4.568 4.320 -0.151 0.000 0.234 154 A C 0.966 178.573 177.584 0.038 0.000 1.055 154 A CA 0.982 53.034 52.037 0.025 0.000 0.756 154 A CB -0.772 18.242 19.000 0.024 0.000 0.986 154 A HN 0.875 nan 8.150 nan 0.000 0.505 155 G N -0.439 108.371 108.800 0.018 0.000 2.138 155 G HA2 0.388 4.257 3.960 -0.151 0.000 0.193 155 G HA3 0.388 4.257 3.960 -0.151 0.000 0.193 155 G C 0.098 175.007 174.900 0.015 0.000 0.998 155 G CA 0.436 45.549 45.100 0.022 0.000 0.668 155 G HN 2.489 nan 8.290 nan 0.000 0.516 156 A N -1.250 121.573 122.820 0.006 0.000 2.599 156 A HA 0.947 5.176 4.320 -0.151 0.000 0.290 156 A C -0.237 177.332 177.584 -0.025 0.000 1.101 156 A CA 0.502 52.544 52.037 0.008 0.000 0.674 156 A CB 1.142 20.184 19.000 0.069 0.000 1.277 156 A HN 1.710 nan 8.150 nan 0.000 0.419 157 S N -0.566 115.074 115.700 -0.100 0.000 2.549 157 S HA 0.538 4.918 4.470 -0.151 0.000 0.297 157 S C 1.004 175.394 174.600 -0.350 0.000 1.115 157 S CA 0.263 58.380 58.200 -0.140 0.000 1.059 157 S CB 1.136 64.282 63.200 -0.091 0.000 1.046 157 S HN 1.697 nan 8.310 nan 0.000 0.506 158 S N 2.206 117.779 115.700 -0.211 0.000 2.575 158 S HA 0.169 4.548 4.470 -0.151 0.000 0.215 158 S C 0.625 175.189 174.600 -0.060 0.000 0.966 158 S CA -0.258 57.850 58.200 -0.153 0.000 0.911 158 S CB -0.041 63.179 63.200 0.032 0.000 0.780 158 S HN 0.544 nan 8.310 nan 0.000 0.514 159 S N 2.738 118.357 115.700 -0.135 0.000 2.452 159 S HA 0.414 4.793 4.470 -0.151 0.000 0.284 159 S C -1.905 172.346 174.600 -0.582 0.000 1.171 159 S CA -1.641 56.400 58.200 -0.264 0.000 1.064 159 S CB 0.967 64.068 63.200 -0.166 0.000 0.967 159 S HN 0.026 nan 8.310 nan 0.000 0.484 160 P HA -0.022 nan 4.420 nan 0.000 0.219 160 P C 0.800 177.808 177.300 -0.486 0.000 1.146 160 P CA 0.917 63.326 63.100 -1.151 0.000 0.808 160 P CB 0.035 31.326 31.700 -0.681 0.000 0.779 161 c N -1.994 116.427 118.600 -0.298 0.000 2.618 161 c HA 0.185 4.665 4.570 -0.151 0.000 0.264 161 c C 1.507 175.517 174.090 -0.134 0.000 1.334 161 c CA -0.065 56.170 56.329 -0.156 0.000 1.731 161 c CB -1.471 40.973 42.510 -0.109 0.000 1.852 161 c HN 0.211 nan 8.230 nan 0.000 0.566 162 S N 1.225 116.836 115.700 -0.148 0.000 2.580 162 S HA 0.089 4.468 4.470 -0.151 0.000 0.274 162 S C 1.140 175.671 174.600 -0.115 0.000 1.329 162 S CA -0.290 57.843 58.200 -0.113 0.000 1.036 162 S CB 0.551 63.695 63.200 -0.093 0.000 0.919 162 S HN 0.702 nan 8.310 nan 0.000 0.515 163 E N 1.634 121.741 120.200 -0.155 0.000 2.511 163 E HA -0.031 4.229 4.350 -0.151 0.000 0.196 163 E C 0.770 177.276 176.600 -0.157 0.000 1.066 163 E CA 0.872 57.140 56.400 -0.221 0.000 0.871 163 E CB -0.358 29.171 29.700 -0.286 0.000 0.863 163 E HN 0.646 nan 8.360 nan 0.000 0.520 164 T N -2.074 112.422 114.554 -0.096 0.000 3.215 164 T HA 0.064 4.323 4.350 -0.151 0.000 0.271 164 T C -0.179 174.513 174.700 -0.015 0.000 1.012 164 T CA -0.772 61.296 62.100 -0.054 0.000 0.899 164 T CB -0.537 68.284 68.868 -0.079 0.000 1.089 164 T HN 0.214 nan 8.240 nan 0.000 0.552 165 Y N 4.476 124.683 120.300 -0.155 0.000 2.721 165 Y HA 0.136 4.588 4.550 -0.163 0.000 0.329 165 Y C 1.279 177.106 175.900 -0.121 0.000 1.211 165 Y CA -0.728 57.246 58.100 -0.211 0.000 1.512 165 Y CB 0.428 38.786 38.460 -0.170 0.000 1.249 165 Y HN 0.495 nan 8.280 nan 0.000 0.549 166 H N 3.628 122.449 119.070 -0.414 0.000 2.548 166 H HA 0.419 4.885 4.556 -0.149 0.000 0.265 166 H C 1.056 176.103 175.328 -0.468 0.000 0.969 166 H CA -0.399 55.414 56.048 -0.391 0.000 1.155 166 H CB -0.487 28.984 29.762 -0.485 0.000 1.394 166 H HN 0.908 nan 8.280 nan 0.000 0.570 167 G N -0.397 107.742 108.800 -1.102 0.000 2.757 167 G HA2 -0.095 3.774 3.960 -0.151 0.000 0.638 167 G HA3 -0.095 3.774 3.960 -0.151 0.000 0.638 167 G C 0.906 175.801 174.900 -0.009 0.000 1.344 167 G CA 0.669 45.339 45.100 -0.715 0.000 0.855 167 G HN 0.684 nan 8.290 nan 0.000 0.537 168 K N -1.078 119.350 120.400 0.046 0.000 2.155 168 K HA 0.474 4.703 4.320 -0.151 0.000 0.203 168 K C 1.024 177.822 176.600 0.330 0.000 1.052 168 K CA 2.484 58.927 56.287 0.259 0.000 0.948 168 K CB -0.308 32.367 32.500 0.291 0.000 0.728 168 K HN 2.120 nan 8.250 nan 0.000 0.448 169 Y N -4.676 115.608 120.300 -0.026 0.000 2.624 169 Y HA 0.649 5.111 4.550 -0.146 0.000 0.334 169 Y C -0.149 175.156 175.900 -0.991 0.000 1.155 169 Y CA -2.071 55.752 58.100 -0.460 0.000 1.046 169 Y CB 0.708 39.003 38.460 -0.274 0.000 1.316 169 Y HN 0.033 nan 8.280 nan 0.000 0.457 170 A N 1.949 123.846 122.820 -1.539 0.000 2.540 170 A HA 0.243 4.472 4.320 -0.151 0.000 0.239 170 A C 0.451 177.722 177.584 -0.522 0.000 1.061 170 A CA 0.613 51.960 52.037 -1.150 0.000 0.758 170 A CB -1.096 17.429 19.000 -0.792 0.000 0.991 170 A HN 1.118 nan 8.150 nan 0.000 0.502 171 N N 0.261 118.662 118.700 -0.499 0.000 2.800 171 N HA -0.272 4.377 4.740 -0.151 0.000 0.250 171 N C 1.103 176.374 175.510 -0.398 0.000 1.078 171 N CA 0.803 53.590 53.050 -0.438 0.000 0.804 171 N CB -1.450 36.841 38.487 -0.326 0.000 1.135 171 N HN 0.969 nan 8.380 nan 0.000 0.565 172 S N -0.630 114.683 115.700 -0.645 0.000 2.399 172 S HA -0.136 4.243 4.470 -0.151 0.000 0.231 172 S C 0.673 175.053 174.600 -0.367 0.000 1.022 172 S CA 0.815 58.533 58.200 -0.803 0.000 0.983 172 S CB 0.175 62.653 63.200 -1.204 0.000 0.803 172 S HN 0.210 nan 8.310 nan 0.000 0.480 173 E N 1.601 121.610 120.200 -0.319 0.000 2.223 173 E HA 0.217 4.476 4.350 -0.151 0.000 0.282 173 E C 0.945 177.444 176.600 -0.168 0.000 1.046 173 E CA -0.158 56.126 56.400 -0.193 0.000 0.857 173 E CB 1.515 31.110 29.700 -0.175 0.000 1.055 173 E HN 0.120 nan 8.360 nan 0.000 0.409 174 V N 3.854 123.730 119.914 -0.063 0.000 2.568 174 V HA -0.307 3.722 4.120 -0.151 0.000 0.253 174 V C 1.357 177.408 176.094 -0.072 0.000 1.072 174 V CA 2.073 64.343 62.300 -0.049 0.000 1.084 174 V CB -0.011 31.824 31.823 0.019 0.000 0.676 174 V HN 0.541 nan 8.190 nan 0.000 0.469 175 E N -0.320 119.848 120.200 -0.052 0.000 2.153 175 E HA -0.141 4.118 4.350 -0.151 0.000 0.194 175 E C 2.037 178.562 176.600 -0.125 0.000 0.988 175 E CA 1.573 57.954 56.400 -0.031 0.000 0.811 175 E CB -0.263 29.455 29.700 0.030 0.000 0.746 175 E HN 0.560 nan 8.360 nan 0.000 0.466 176 V N 0.360 120.094 119.914 -0.300 0.000 2.379 176 V HA -0.130 3.899 4.120 -0.151 0.000 0.243 176 V C 2.102 177.803 176.094 -0.654 0.000 1.035 176 V CA 1.267 63.157 62.300 -0.683 0.000 1.035 176 V CB -0.295 30.928 31.823 -1.000 0.000 0.673 176 V HN 0.096 nan 8.190 nan 0.000 0.457 177 K N 1.083 121.219 120.400 -0.440 0.000 2.113 177 K HA -0.155 4.074 4.320 -0.151 0.000 0.208 177 K C 2.250 178.728 176.600 -0.203 0.000 1.047 177 K CA 1.979 58.078 56.287 -0.314 0.000 0.928 177 K CB -0.666 31.719 32.500 -0.192 0.000 0.716 177 K HN 0.428 nan 8.250 nan 0.000 0.446 178 S N 0.247 115.863 115.700 -0.139 0.000 2.382 178 S HA -0.087 4.292 4.470 -0.151 0.000 0.228 178 S C 1.892 176.480 174.600 -0.020 0.000 1.027 178 S CA 1.475 59.648 58.200 -0.044 0.000 0.991 178 S CB -0.317 62.876 63.200 -0.012 0.000 0.823 178 S HN 0.283 nan 8.310 nan 0.000 0.469 179 I N 0.944 121.454 120.570 -0.100 0.000 2.193 179 I HA -0.121 3.958 4.170 -0.151 0.000 0.240 179 I C 2.221 178.243 176.117 -0.158 0.000 1.084 179 I CA 0.724 61.945 61.300 -0.131 0.000 1.365 179 I CB -0.648 37.310 38.000 -0.070 0.000 1.064 179 I HN 0.116 nan 8.210 nan 0.000 0.410 180 V N 1.223 120.949 119.914 -0.314 0.000 2.250 180 V HA -0.367 3.662 4.120 -0.151 0.000 0.250 180 V C 2.167 178.253 176.094 -0.012 0.000 1.060 180 V CA 2.310 64.424 62.300 -0.310 0.000 1.030 180 V CB -0.747 30.769 31.823 -0.511 0.000 0.643 180 V HN 0.425 nan 8.190 nan 0.000 0.445 181 D N -0.857 119.534 120.400 -0.015 0.000 2.104 181 D HA -0.186 4.363 4.640 -0.151 0.000 0.194 181 D C 1.872 178.243 176.300 0.119 0.000 0.994 181 D CA 1.470 55.505 54.000 0.059 0.000 0.830 181 D CB -0.371 40.461 40.800 0.053 0.000 0.959 181 D HN 0.474 nan 8.370 nan 0.000 0.452 182 F N 1.299 121.247 119.950 -0.003 0.000 2.113 182 F HA -0.187 4.249 4.527 -0.151 0.000 0.297 182 F C 2.233 178.074 175.800 0.070 0.000 1.103 182 F CA 0.990 59.013 58.000 0.038 0.000 1.248 182 F CB -0.331 38.686 39.000 0.029 0.000 0.999 182 F HN -0.218 nan 8.300 nan 0.000 0.475 183 V N 0.772 120.680 119.914 -0.010 0.000 2.343 183 V HA -0.312 3.717 4.120 -0.151 0.000 0.247 183 V C 2.372 178.531 176.094 0.108 0.000 1.051 183 V CA 2.261 64.493 62.300 -0.113 0.000 1.036 183 V CB -0.697 31.021 31.823 -0.175 0.000 0.654 183 V HN 0.281 nan 8.190 nan 0.000 0.451 184 K N -0.286 120.201 120.400 0.145 0.000 2.057 184 K HA -0.173 4.056 4.320 -0.151 0.000 0.206 184 K C 1.934 178.583 176.600 0.081 0.000 1.050 184 K CA 1.671 58.039 56.287 0.136 0.000 0.935 184 K CB -0.315 32.279 32.500 0.156 0.000 0.715 184 K HN 0.432 nan 8.250 nan 0.000 0.439 185 D N -0.118 120.306 120.400 0.039 0.000 2.117 185 D HA -0.177 4.372 4.640 -0.151 0.000 0.197 185 D C 1.856 178.138 176.300 -0.030 0.000 0.987 185 D CA 1.040 55.039 54.000 -0.001 0.000 0.829 185 D CB -0.317 40.477 40.800 -0.011 0.000 0.961 185 D HN 0.266 nan 8.370 nan 0.000 0.460 186 H N 0.303 119.265 119.070 -0.179 0.000 2.290 186 H HA -0.129 4.337 4.556 -0.150 0.000 0.298 186 H C 1.500 176.805 175.328 -0.038 0.000 1.087 186 H CA 2.405 58.352 56.048 -0.169 0.000 1.291 186 H CB -0.118 29.514 29.762 -0.217 0.000 1.369 186 H HN 0.282 nan 8.280 nan 0.000 0.492 187 G N 0.546 109.509 108.800 0.271 0.000 2.179 187 G HA2 -0.291 3.579 3.960 -0.151 0.000 0.260 187 G HA3 -0.291 3.579 3.960 -0.151 0.000 0.260 187 G C 0.474 175.502 174.900 0.214 0.000 0.977 187 G CA 0.672 45.877 45.100 0.175 0.000 0.641 187 G HN 0.585 nan 8.290 nan 0.000 0.533 188 N N -0.508 118.433 118.700 0.402 0.000 2.588 188 N HA 0.372 5.021 4.740 -0.151 0.000 0.298 188 N C -0.462 175.147 175.510 0.165 0.000 1.718 188 N CA -0.578 52.620 53.050 0.246 0.000 0.888 188 N CB 0.024 38.598 38.487 0.145 0.000 1.389 188 N HN 0.155 nan 8.380 nan 0.000 0.491 189 F N 0.796 120.847 119.950 0.167 0.000 2.427 189 F HA 0.317 4.755 4.527 -0.149 0.000 0.352 189 F C 1.703 177.615 175.800 0.187 0.000 1.100 189 F CA -0.126 57.970 58.000 0.160 0.000 1.191 189 F CB 1.309 40.417 39.000 0.180 0.000 1.128 189 F HN -0.135 nan 8.300 nan 0.000 0.533 190 K N 2.105 122.725 120.400 0.367 0.000 2.399 190 K HA 0.402 4.631 4.320 -0.151 0.000 0.196 190 K C -0.034 176.849 176.600 0.472 0.000 1.103 190 K CA 0.258 56.754 56.287 0.348 0.000 0.986 190 K CB 0.777 33.441 32.500 0.273 0.000 0.952 190 K HN 0.521 nan 8.250 nan 0.000 0.541 191 A N 0.810 123.944 122.820 0.524 0.000 2.475 191 A HA 0.723 4.953 4.320 -0.151 0.000 0.301 191 A C -1.777 176.221 177.584 0.691 0.000 1.059 191 A CA -0.556 51.831 52.037 0.584 0.000 0.710 191 A CB 1.220 20.514 19.000 0.491 0.000 1.288 191 A HN 0.102 nan 8.150 nan 0.000 0.408 192 F N 2.252 122.499 119.950 0.495 0.000 2.671 192 F HA 0.627 5.061 4.527 -0.156 0.000 0.332 192 F C -1.546 174.569 175.800 0.525 0.000 1.189 192 F CA -0.590 57.725 58.000 0.525 0.000 0.988 192 F CB 1.286 40.485 39.000 0.333 0.000 1.258 192 F HN 0.448 nan 8.300 nan 0.000 0.471 193 L N 5.274 126.760 121.223 0.438 0.000 2.349 193 L HA 0.558 4.807 4.340 -0.151 0.000 0.278 193 L C -0.431 176.668 176.870 0.381 0.000 0.996 193 L CA -0.669 54.474 54.840 0.505 0.000 0.825 193 L CB 1.916 44.276 42.059 0.502 0.000 1.243 193 L HN 0.445 nan 8.230 nan 0.000 0.412 194 S N 4.349 120.351 115.700 0.504 0.000 2.437 194 S HA 0.606 4.986 4.470 -0.151 0.000 0.305 194 S C -0.256 174.663 174.600 0.531 0.000 1.109 194 S CA -0.546 57.934 58.200 0.466 0.000 1.099 194 S CB 1.383 64.908 63.200 0.542 0.000 1.004 194 S HN 0.280 nan 8.310 nan 0.000 0.475 195 I N 4.412 125.195 120.570 0.355 0.000 2.339 195 I HA 0.423 4.502 4.170 -0.151 0.000 0.290 195 I C 0.417 176.651 176.117 0.196 0.000 0.994 195 I CA -0.252 61.245 61.300 0.329 0.000 1.191 195 I CB 0.447 38.541 38.000 0.158 0.000 1.343 195 I HN 0.624 nan 8.210 nan 0.000 0.458 196 H N 3.221 122.471 119.070 0.299 0.000 2.864 196 H HA 0.683 5.137 4.556 -0.170 0.000 0.354 196 H C -0.382 175.129 175.328 0.306 0.000 1.208 196 H CA -0.579 55.648 56.048 0.299 0.000 1.191 196 H CB 2.685 32.627 29.762 0.300 0.000 1.889 196 H HN 0.621 nan 8.280 nan 0.000 0.574 197 S N 0.099 116.083 115.700 0.473 0.000 2.618 197 S HA 0.576 4.956 4.470 -0.151 0.000 0.277 197 S C -1.423 173.407 174.600 0.385 0.000 1.138 197 S CA -0.799 57.648 58.200 0.411 0.000 0.844 197 S CB 1.984 65.437 63.200 0.421 0.000 1.127 197 S HN 0.630 nan 8.310 nan 0.000 0.474 198 Y N -0.955 119.418 120.300 0.121 0.000 2.662 198 Y HA 0.885 5.348 4.550 -0.145 0.000 0.335 198 Y C 0.612 176.485 175.900 -0.044 0.000 1.066 198 Y CA -0.519 57.588 58.100 0.011 0.000 1.116 198 Y CB 1.447 39.839 38.460 -0.113 0.000 1.308 198 Y HN 1.347 nan 8.280 nan 0.000 0.502 199 S N -2.084 113.668 115.700 0.087 0.000 4.661 199 S HA -0.119 4.260 4.470 -0.151 0.000 0.046 199 S C -0.367 174.135 174.600 -0.162 0.000 0.866 199 S CA -0.060 58.128 58.200 -0.021 0.000 0.920 199 S CB -1.625 61.483 63.200 -0.152 0.000 0.374 199 S HN 0.903 nan 8.310 nan 0.000 0.801 200 Q N 0.978 120.588 119.800 -0.316 0.000 2.456 200 Q HA -0.099 4.151 4.340 -0.151 0.000 0.325 200 Q C -0.958 174.512 176.000 -0.885 0.000 1.453 200 Q CA 1.177 56.389 55.803 -0.985 0.000 0.848 200 Q CB -1.684 26.626 28.738 -0.713 0.000 1.123 200 Q HN 0.795 nan 8.270 nan 0.000 0.374 201 L N 0.653 121.597 121.223 -0.465 0.000 2.388 201 L HA 0.745 4.994 4.340 -0.151 0.000 0.264 201 L C -0.759 176.219 176.870 0.179 0.000 0.998 201 L CA -1.261 53.537 54.840 -0.070 0.000 0.817 201 L CB 1.519 43.521 42.059 -0.094 0.000 1.338 201 L HN 0.134 nan 8.230 nan 0.000 0.414 202 L N 3.688 125.025 121.223 0.190 0.000 2.342 202 L HA 0.612 4.861 4.340 -0.151 0.000 0.276 202 L C -1.148 175.755 176.870 0.054 0.000 0.997 202 L CA -0.069 54.767 54.840 -0.007 0.000 0.838 202 L CB 1.265 43.226 42.059 -0.164 0.000 1.224 202 L HN 0.403 nan 8.230 nan 0.000 0.416 203 L N 5.678 126.923 121.223 0.036 0.000 2.334 203 L HA 0.623 4.872 4.340 -0.151 0.000 0.276 203 L C -0.841 176.085 176.870 0.094 0.000 1.014 203 L CA -0.894 53.923 54.840 -0.038 0.000 0.815 203 L CB 1.565 43.565 42.059 -0.098 0.000 1.268 203 L HN 0.608 nan 8.230 nan 0.000 0.428 204 Y N 0.729 121.025 120.300 -0.007 0.000 2.659 204 Y HA 0.828 5.289 4.550 -0.147 0.000 0.333 204 Y C -2.857 172.871 175.900 -0.287 0.000 1.064 204 Y CA -3.668 54.296 58.100 -0.227 0.000 1.141 204 Y CB 0.015 38.276 38.460 -0.331 0.000 1.316 204 Y HN 0.272 nan 8.280 nan 0.000 0.509 205 P HA 0.154 nan 4.420 nan 0.000 0.274 205 P C -1.428 175.618 177.300 -0.422 0.000 1.246 205 P CA 0.102 62.956 63.100 -0.412 0.000 0.795 205 P CB 0.424 31.632 31.700 -0.820 0.000 1.006 206 Y N -1.118 119.079 120.300 -0.171 0.000 2.496 206 Y HA 0.506 4.963 4.550 -0.154 0.000 0.331 206 Y C 1.818 177.643 175.900 -0.125 0.000 1.140 206 Y CA 0.068 58.076 58.100 -0.154 0.000 1.166 206 Y CB 0.717 39.009 38.460 -0.280 0.000 1.249 206 Y HN 0.421 nan 8.280 nan 0.000 0.479 207 G N -0.204 108.700 108.800 0.172 0.000 2.545 207 G HA2 -0.171 3.698 3.960 -0.151 0.000 0.212 207 G HA3 -0.171 3.698 3.960 -0.151 0.000 0.212 207 G C 1.123 176.101 174.900 0.129 0.000 1.144 207 G CA 0.414 45.585 45.100 0.119 0.000 0.813 207 G HN 0.790 nan 8.290 nan 0.000 0.531 208 Y N 0.483 120.833 120.300 0.083 0.000 2.519 208 Y HA 0.413 4.870 4.550 -0.155 0.000 0.287 208 Y C 0.690 176.583 175.900 -0.011 0.000 1.128 208 Y CA 0.581 58.695 58.100 0.024 0.000 1.282 208 Y CB -0.081 38.378 38.460 -0.002 0.000 1.027 208 Y HN 0.034 nan 8.280 nan 0.000 0.551 209 T N -0.189 114.029 114.554 -0.561 0.000 2.916 209 T HA 0.268 4.528 4.350 -0.151 0.000 0.305 209 T C 0.740 175.309 174.700 -0.218 0.000 1.119 209 T CA -0.051 61.773 62.100 -0.460 0.000 1.008 209 T CB 1.470 69.862 68.868 -0.793 0.000 1.129 209 T HN 0.280 nan 8.240 nan 0.000 0.480 210 T N 0.771 115.251 114.554 -0.123 0.000 3.085 210 T HA 0.079 4.339 4.350 -0.151 0.000 0.263 210 T C 0.878 175.554 174.700 -0.040 0.000 1.127 210 T CA 0.309 62.371 62.100 -0.063 0.000 1.103 210 T CB -0.149 68.694 68.868 -0.041 0.000 0.921 210 T HN 0.509 nan 8.240 nan 0.000 0.510 211 Q N 3.669 123.437 119.800 -0.054 0.000 2.274 211 Q HA 0.229 4.479 4.340 -0.151 0.000 0.280 211 Q C 0.076 176.118 176.000 0.069 0.000 1.047 211 Q CA -0.316 55.487 55.803 -0.001 0.000 0.907 211 Q CB 0.426 29.153 28.738 -0.018 0.000 1.171 211 Q HN 0.561 nan 8.270 nan 0.000 0.381 212 S N 4.235 119.962 115.700 0.045 0.000 2.576 212 S HA 0.365 4.744 4.470 -0.151 0.000 0.276 212 S C 0.558 175.171 174.600 0.023 0.000 1.339 212 S CA -0.670 57.547 58.200 0.028 0.000 1.039 212 S CB 0.112 63.322 63.200 0.018 0.000 0.902 212 S HN 0.682 nan 8.310 nan 0.000 0.516 213 I N -1.029 119.476 120.570 -0.107 0.000 2.779 213 I HA 0.326 4.405 4.170 -0.151 0.000 0.285 213 I C -1.631 174.456 176.117 -0.050 0.000 1.134 213 I CA -2.183 59.012 61.300 -0.175 0.000 1.398 213 I CB 0.256 37.865 38.000 -0.653 0.000 1.404 213 I HN 0.380 nan 8.210 nan 0.000 0.587 214 P HA -0.068 nan 4.420 nan 0.000 0.226 214 P C 0.220 177.521 177.300 0.002 0.000 1.153 214 P CA 1.048 64.170 63.100 0.035 0.000 0.777 214 P CB 0.052 31.789 31.700 0.062 0.000 0.794 215 D N -0.126 120.267 120.400 -0.011 0.000 2.491 215 D HA 0.030 4.579 4.640 -0.151 0.000 0.228 215 D C 1.598 177.794 176.300 -0.173 0.000 1.183 215 D CA -0.128 53.832 54.000 -0.067 0.000 0.827 215 D CB 0.337 41.113 40.800 -0.041 0.000 0.989 215 D HN 0.248 nan 8.370 nan 0.000 0.494 216 K N 0.890 121.186 120.400 -0.174 0.000 2.032 216 K HA -0.144 4.085 4.320 -0.151 0.000 0.209 216 K C 1.563 178.034 176.600 -0.216 0.000 1.048 216 K CA 1.252 57.394 56.287 -0.241 0.000 0.927 216 K CB 0.161 32.603 32.500 -0.097 0.000 0.712 216 K HN -0.074 nan 8.250 nan 0.000 0.441 217 T N 1.030 115.523 114.554 -0.102 0.000 2.635 217 T HA -0.212 4.047 4.350 -0.151 0.000 0.267 217 T C 1.721 176.382 174.700 -0.064 0.000 1.040 217 T CA 1.864 63.931 62.100 -0.056 0.000 1.156 217 T CB -0.255 68.602 68.868 -0.019 0.000 0.863 217 T HN 0.450 nan 8.240 nan 0.000 0.430 218 E N 0.472 120.637 120.200 -0.058 0.000 2.031 218 E HA -0.089 4.170 4.350 -0.151 0.000 0.193 218 E C 2.273 178.853 176.600 -0.032 0.000 0.994 218 E CA 0.853 57.248 56.400 -0.008 0.000 0.800 218 E CB -0.168 29.554 29.700 0.037 0.000 0.752 218 E HN 0.400 nan 8.360 nan 0.000 0.447 219 L N 1.233 122.362 121.223 -0.155 0.000 2.083 219 L HA -0.181 4.069 4.340 -0.151 0.000 0.209 219 L C 2.661 179.387 176.870 -0.239 0.000 1.083 219 L CA 1.040 55.779 54.840 -0.169 0.000 0.752 219 L CB -0.818 40.917 42.059 -0.540 0.000 0.899 219 L HN 0.357 nan 8.230 nan 0.000 0.433 220 N N 0.321 118.762 118.700 -0.432 0.000 2.120 220 N HA -0.268 4.381 4.740 -0.151 0.000 0.188 220 N C 1.957 177.469 175.510 0.004 0.000 1.024 220 N CA 1.546 54.540 53.050 -0.094 0.000 0.852 220 N CB 0.149 38.654 38.487 0.030 0.000 1.003 220 N HN 0.283 nan 8.380 nan 0.000 0.424 221 Q N 1.017 120.789 119.800 -0.046 0.000 2.079 221 Q HA -0.039 4.210 4.340 -0.151 0.000 0.200 221 Q C 2.022 177.909 176.000 -0.189 0.000 0.974 221 Q CA 1.391 57.150 55.803 -0.073 0.000 0.840 221 Q CB -0.432 28.294 28.738 -0.020 0.000 0.898 221 Q HN 0.184 nan 8.270 nan 0.000 0.430 222 V N 0.980 120.764 119.914 -0.216 0.000 2.295 222 V HA -0.281 3.748 4.120 -0.151 0.000 0.246 222 V C 2.356 178.186 176.094 -0.441 0.000 1.049 222 V CA 1.908 63.936 62.300 -0.454 0.000 1.024 222 V CB -1.399 30.267 31.823 -0.262 0.000 0.648 222 V HN 0.540 nan 8.190 nan 0.000 0.447 223 A N -0.295 122.348 122.820 -0.294 0.000 1.902 223 A HA -0.282 3.948 4.320 -0.151 0.000 0.217 223 A C 2.337 179.560 177.584 -0.602 0.000 1.181 223 A CA 2.259 54.085 52.037 -0.350 0.000 0.623 223 A CB -0.529 18.539 19.000 0.113 0.000 0.818 223 A HN 0.542 nan 8.150 nan 0.000 0.443 224 K N -0.142 119.782 120.400 -0.793 0.000 2.032 224 K HA -0.154 4.075 4.320 -0.151 0.000 0.209 224 K C 2.248 178.576 176.600 -0.453 0.000 1.048 224 K CA 1.817 57.544 56.287 -0.934 0.000 0.927 224 K CB -0.240 31.944 32.500 -0.527 0.000 0.712 224 K HN 0.427 nan 8.250 nan 0.000 0.441 225 S N 0.455 115.960 115.700 -0.325 0.000 2.356 225 S HA -0.159 4.220 4.470 -0.151 0.000 0.223 225 S C 2.035 176.505 174.600 -0.216 0.000 1.032 225 S CA 1.241 59.315 58.200 -0.210 0.000 1.005 225 S CB -0.336 62.773 63.200 -0.153 0.000 0.867 225 S HN 0.545 nan 8.310 nan 0.000 0.449 226 A N 1.495 124.143 122.820 -0.287 0.000 1.902 226 A HA -0.071 4.158 4.320 -0.151 0.000 0.217 226 A C 2.458 179.915 177.584 -0.212 0.000 1.181 226 A CA 1.779 53.671 52.037 -0.241 0.000 0.623 226 A CB -1.066 17.758 19.000 -0.294 0.000 0.818 226 A HN 0.558 nan 8.150 nan 0.000 0.443 227 V N -2.103 117.660 119.914 -0.252 0.000 2.515 227 V HA -0.195 3.834 4.120 -0.151 0.000 0.250 227 V C 1.843 177.863 176.094 -0.123 0.000 1.058 227 V CA 2.293 64.475 62.300 -0.196 0.000 1.064 227 V CB -0.975 30.800 31.823 -0.080 0.000 0.675 227 V HN 0.593 nan 8.190 nan 0.000 0.461 228 E N 1.198 121.324 120.200 -0.124 0.000 2.106 228 E HA -0.038 4.221 4.350 -0.151 0.000 0.192 228 E C 2.417 178.972 176.600 -0.074 0.000 0.984 228 E CA 1.292 57.648 56.400 -0.073 0.000 0.806 228 E CB -0.385 29.273 29.700 -0.070 0.000 0.750 228 E HN 0.723 nan 8.360 nan 0.000 0.458 229 A N 1.421 124.180 122.820 -0.101 0.000 1.877 229 A HA -0.173 4.056 4.320 -0.151 0.000 0.216 229 A C 2.186 179.712 177.584 -0.097 0.000 1.186 229 A CA 1.022 52.998 52.037 -0.102 0.000 0.620 229 A CB -0.723 18.201 19.000 -0.127 0.000 0.822 229 A HN 0.274 nan 8.150 nan 0.000 0.443 230 L N -0.490 120.664 121.223 -0.114 0.000 2.012 230 L HA -0.223 4.026 4.340 -0.151 0.000 0.210 230 L C 2.553 179.394 176.870 -0.048 0.000 1.073 230 L CA 2.398 57.173 54.840 -0.108 0.000 0.748 230 L CB -0.283 41.633 42.059 -0.238 0.000 0.891 230 L HN 0.466 nan 8.230 nan 0.000 0.431 231 K N -0.477 119.903 120.400 -0.032 0.000 2.209 231 K HA -0.188 4.041 4.320 -0.151 0.000 0.204 231 K C 2.178 178.784 176.600 0.011 0.000 1.048 231 K CA 1.380 57.685 56.287 0.030 0.000 0.940 231 K CB -0.095 32.433 32.500 0.047 0.000 0.729 231 K HN 0.575 nan 8.250 nan 0.000 0.451 232 S N 0.461 116.145 115.700 -0.027 0.000 2.419 232 S HA -0.170 4.209 4.470 -0.151 0.000 0.235 232 S C 1.807 176.356 174.600 -0.084 0.000 1.019 232 S CA 0.943 59.116 58.200 -0.046 0.000 0.982 232 S CB -0.219 62.947 63.200 -0.056 0.000 0.789 232 S HN 0.282 nan 8.310 nan 0.000 0.490 233 L N -0.233 120.918 121.223 -0.121 0.000 2.071 233 L HA 0.332 4.581 4.340 -0.151 0.000 0.201 233 L C 1.453 178.065 176.870 -0.429 0.000 1.076 233 L CA 1.603 56.255 54.840 -0.314 0.000 0.755 233 L CB -0.595 41.243 42.059 -0.368 0.000 0.915 233 L HN 0.350 nan 8.230 nan 0.000 0.445 234 Y N -0.993 119.320 120.300 0.022 0.000 2.500 234 Y HA 0.477 4.936 4.550 -0.150 0.000 0.246 234 Y C 1.525 177.448 175.900 0.039 0.000 1.146 234 Y CA -0.009 58.108 58.100 0.029 0.000 1.230 234 Y CB 0.329 38.807 38.460 0.030 0.000 1.214 234 Y HN 0.225 nan 8.280 nan 0.000 0.526 235 G N 0.503 109.390 108.800 0.146 0.000 2.143 235 G HA2 -0.283 3.586 3.960 -0.151 0.000 0.249 235 G HA3 -0.283 3.586 3.960 -0.151 0.000 0.249 235 G C 0.145 175.131 174.900 0.144 0.000 0.981 235 G CA 0.339 45.510 45.100 0.118 0.000 0.665 235 G HN 0.225 nan 8.290 nan 0.000 0.528 236 T N 1.296 115.964 114.554 0.188 0.000 2.784 236 T HA 0.419 4.678 4.350 -0.151 0.000 0.291 236 T C 0.625 175.483 174.700 0.264 0.000 0.942 236 T CA 1.012 63.248 62.100 0.226 0.000 1.161 236 T CB 1.383 70.424 68.868 0.288 0.000 0.885 236 T HN 0.497 nan 8.240 nan 0.000 0.534 237 S N 3.303 119.141 115.700 0.230 0.000 2.452 237 S HA 0.448 4.827 4.470 -0.151 0.000 0.284 237 S C -1.044 173.736 174.600 0.300 0.000 1.171 237 S CA -0.634 57.701 58.200 0.225 0.000 1.064 237 S CB -0.017 63.261 63.200 0.131 0.000 0.967 237 S HN 0.505 nan 8.310 nan 0.000 0.484 238 Y N 3.275 123.634 120.300 0.098 0.000 2.409 238 Y HA 0.468 4.930 4.550 -0.147 0.000 0.339 238 Y C 0.622 176.596 175.900 0.123 0.000 1.033 238 Y CA -0.909 57.255 58.100 0.107 0.000 1.094 238 Y CB 1.417 39.947 38.460 0.116 0.000 1.210 238 Y HN 0.538 nan 8.280 nan 0.000 0.456 239 K N 2.526 123.025 120.400 0.165 0.000 2.087 239 K HA 0.477 4.706 4.320 -0.151 0.000 0.255 239 K C -1.512 175.198 176.600 0.183 0.000 0.988 239 K CA -0.735 55.611 56.287 0.098 0.000 0.915 239 K CB 1.368 33.842 32.500 -0.044 0.000 1.043 239 K HN 0.625 nan 8.250 nan 0.000 0.457 240 Y N -2.602 117.710 120.300 0.020 0.000 2.588 240 Y HA 0.754 5.213 4.550 -0.153 0.000 0.343 240 Y C -0.243 175.623 175.900 -0.057 0.000 1.065 240 Y CA -0.964 57.140 58.100 0.006 0.000 1.038 240 Y CB 1.815 40.317 38.460 0.071 0.000 1.297 240 Y HN 0.745 nan 8.280 nan 0.000 0.467 241 G N 0.363 109.084 108.800 -0.132 0.000 2.356 241 G HA2 0.413 4.282 3.960 -0.151 0.000 0.288 241 G HA3 0.413 4.282 3.960 -0.151 0.000 0.288 241 G C -1.290 172.948 174.900 -1.103 0.000 1.302 241 G CA -0.596 44.194 45.100 -0.517 0.000 0.887 241 G HN 1.343 nan 8.290 nan 0.000 0.521 242 S N -0.720 114.364 115.700 -1.027 0.000 2.579 242 S HA 0.412 4.791 4.470 -0.151 0.000 0.275 242 S C 1.733 176.088 174.600 -0.408 0.000 1.345 242 S CA 0.169 57.918 58.200 -0.752 0.000 1.031 242 S CB 0.862 63.849 63.200 -0.355 0.000 0.892 242 S HN 0.739 nan 8.310 nan 0.000 0.529 243 I N 1.680 122.077 120.570 -0.290 0.000 2.113 243 I HA -0.225 3.854 4.170 -0.151 0.000 0.242 243 I C 2.406 178.421 176.117 -0.169 0.000 1.064 243 I CA 1.834 63.012 61.300 -0.203 0.000 1.320 243 I CB -0.394 37.541 38.000 -0.109 0.000 1.028 243 I HN 0.740 nan 8.210 nan 0.000 0.406 244 I N 0.464 120.969 120.570 -0.109 0.000 2.286 244 I HA -0.291 3.788 4.170 -0.151 0.000 0.248 244 I C 2.531 178.601 176.117 -0.077 0.000 1.115 244 I CA 1.955 63.221 61.300 -0.058 0.000 1.392 244 I CB -0.072 37.909 38.000 -0.032 0.000 1.065 244 I HN 0.422 nan 8.210 nan 0.000 0.418 245 T N -4.274 110.209 114.554 -0.119 0.000 3.081 245 T HA 0.050 4.310 4.350 -0.151 0.000 0.255 245 T C 1.366 175.985 174.700 -0.135 0.000 1.113 245 T CA 1.108 63.141 62.100 -0.112 0.000 1.082 245 T CB -0.047 68.751 68.868 -0.117 0.000 0.939 245 T HN 0.237 nan 8.240 nan 0.000 0.506 246 T N 0.176 114.624 114.554 -0.177 0.000 2.987 246 T HA 0.467 4.727 4.350 -0.151 0.000 0.248 246 T C 1.432 176.010 174.700 -0.203 0.000 0.997 246 T CA -0.120 61.866 62.100 -0.190 0.000 1.013 246 T CB 0.249 68.980 68.868 -0.227 0.000 1.077 246 T HN 0.316 nan 8.240 nan 0.000 0.483 247 I N -0.480 119.926 120.570 -0.274 0.000 3.534 247 I HA 0.348 4.427 4.170 -0.151 0.000 0.251 247 I C -0.954 174.951 176.117 -0.354 0.000 1.136 247 I CA -0.237 60.806 61.300 -0.429 0.000 1.475 247 I CB 1.075 38.658 38.000 -0.695 0.000 1.526 247 I HN 0.335 nan 8.210 nan 0.000 0.454 248 Y N -0.871 119.395 120.300 -0.056 0.000 2.810 248 Y HA 0.270 4.719 4.550 -0.169 0.000 0.355 248 Y C -0.790 175.093 175.900 -0.028 0.000 1.211 248 Y CA -1.202 56.874 58.100 -0.041 0.000 1.112 248 Y CB 0.042 38.481 38.460 -0.035 0.000 1.383 248 Y HN 0.016 nan 8.280 nan 0.000 0.458 249 Q N 1.608 121.556 119.800 0.247 0.000 2.311 249 Q HA 0.598 4.847 4.340 -0.151 0.000 0.272 249 Q C -1.009 175.133 176.000 0.237 0.000 1.012 249 Q CA 0.304 56.208 55.803 0.169 0.000 0.891 249 Q CB 0.819 29.610 28.738 0.088 0.000 1.201 249 Q HN 0.880 nan 8.270 nan 0.000 0.391 250 A N 3.047 125.997 122.820 0.216 0.000 2.465 250 A HA 0.534 4.764 4.320 -0.151 0.000 0.292 250 A C -1.015 176.690 177.584 0.200 0.000 1.041 250 A CA -0.590 51.576 52.037 0.215 0.000 0.718 250 A CB 1.572 20.753 19.000 0.303 0.000 1.266 250 A HN 0.771 nan 8.150 nan 0.000 0.403 251 S N 0.850 116.645 115.700 0.158 0.000 2.638 251 S HA 0.732 5.112 4.470 -0.151 0.000 0.298 251 S C 0.846 175.530 174.600 0.140 0.000 1.111 251 S CA 0.050 58.338 58.200 0.146 0.000 1.027 251 S CB 1.432 64.665 63.200 0.054 0.000 1.064 251 S HN 2.633 nan 8.310 nan 0.000 0.525 252 G N 0.477 109.366 108.800 0.150 0.000 2.249 252 G HA2 -0.030 3.839 3.960 -0.151 0.000 0.273 252 G HA3 -0.030 3.839 3.960 -0.151 0.000 0.273 252 G C 0.427 175.547 174.900 0.366 0.000 1.036 252 G CA -0.107 45.161 45.100 0.279 0.000 0.824 252 G HN 1.312 nan 8.290 nan 0.000 0.504 253 G N -0.699 108.249 108.800 0.248 0.000 2.476 253 G HA2 0.643 4.512 3.960 -0.151 0.000 0.286 253 G HA3 0.643 4.512 3.960 -0.151 0.000 0.286 253 G C 1.205 175.997 174.900 -0.180 0.000 1.177 253 G CA 0.738 45.910 45.100 0.120 0.000 0.870 253 G HN 1.217 nan 8.290 nan 0.000 0.528 254 S N 0.953 116.287 115.700 -0.609 0.000 2.356 254 S HA -0.213 4.166 4.470 -0.151 0.000 0.223 254 S C 2.299 176.561 174.600 -0.564 0.000 1.032 254 S CA 1.587 59.026 58.200 -1.269 0.000 1.005 254 S CB -0.575 62.075 63.200 -0.916 0.000 0.867 254 S HN 0.859 nan 8.310 nan 0.000 0.449 255 I N -0.364 120.104 120.570 -0.169 0.000 2.761 255 I HA 0.059 4.139 4.170 -0.151 0.000 0.261 255 I C 1.349 177.463 176.117 -0.005 0.000 1.198 255 I CA 1.199 62.463 61.300 -0.059 0.000 1.482 255 I CB -0.398 37.661 38.000 0.099 0.000 1.100 255 I HN -0.045 nan 8.210 nan 0.000 0.445 256 D N 1.041 121.500 120.400 0.099 0.000 2.117 256 D HA -0.190 4.359 4.640 -0.151 0.000 0.198 256 D C 1.596 178.057 176.300 0.268 0.000 0.982 256 D CA 1.436 55.629 54.000 0.322 0.000 0.828 256 D CB -0.399 40.683 40.800 0.471 0.000 0.967 256 D HN 0.643 nan 8.370 nan 0.000 0.464 257 W N 2.068 123.350 121.300 -0.030 0.000 2.354 257 W HA -0.252 4.317 4.660 -0.151 0.000 0.315 257 W C 2.659 179.076 176.519 -0.170 0.000 1.206 257 W CA 2.937 60.246 57.345 -0.059 0.000 1.290 257 W CB -0.488 28.973 29.460 0.002 0.000 1.152 257 W HN 0.026 nan 8.180 nan 0.000 0.489 258 S N -0.946 114.520 115.700 -0.389 0.000 2.368 258 S HA -0.347 4.032 4.470 -0.151 0.000 0.225 258 S C 1.890 176.230 174.600 -0.434 0.000 1.030 258 S CA 1.390 59.156 58.200 -0.724 0.000 0.999 258 S CB -1.637 60.916 63.200 -1.078 0.000 0.844 258 S HN 0.487 nan 8.310 nan 0.000 0.459 259 Y N 3.397 123.508 120.300 -0.315 0.000 2.165 259 Y HA -0.099 4.360 4.550 -0.151 0.000 0.286 259 Y C 1.972 177.753 175.900 -0.199 0.000 1.155 259 Y CA 1.916 59.880 58.100 -0.227 0.000 1.164 259 Y CB -0.666 37.666 38.460 -0.213 0.000 0.978 259 Y HN 0.228 nan 8.280 nan 0.000 0.513 260 N N -0.014 118.614 118.700 -0.120 0.000 2.520 260 N HA -0.113 4.536 4.740 -0.151 0.000 0.185 260 N C 0.963 176.255 175.510 -0.363 0.000 1.068 260 N CA 0.828 53.776 53.050 -0.169 0.000 0.911 260 N CB -0.183 38.288 38.487 -0.027 0.000 0.961 260 N HN 0.487 nan 8.380 nan 0.000 0.446 261 Q N -0.718 118.757 119.800 -0.541 0.000 2.360 261 Q HA 0.249 4.498 4.340 -0.151 0.000 0.202 261 Q C 1.014 176.807 176.000 -0.345 0.000 0.915 261 Q CA 0.154 55.648 55.803 -0.516 0.000 0.943 261 Q CB 0.032 28.292 28.738 -0.797 0.000 1.064 261 Q HN 0.348 nan 8.270 nan 0.000 0.511 262 G N 1.283 109.857 108.800 -0.377 0.000 2.141 262 G HA2 -0.262 3.607 3.960 -0.151 0.000 0.242 262 G HA3 -0.262 3.607 3.960 -0.151 0.000 0.242 262 G C 0.155 174.902 174.900 -0.256 0.000 0.982 262 G CA -0.106 44.794 45.100 -0.332 0.000 0.662 262 G HN 0.383 nan 8.290 nan 0.000 0.527 263 I N 1.139 121.571 120.570 -0.230 0.000 2.293 263 I HA 0.180 4.259 4.170 -0.151 0.000 0.299 263 I C 1.611 177.681 176.117 -0.078 0.000 1.153 263 I CA 0.015 61.287 61.300 -0.047 0.000 1.302 263 I CB 0.965 39.004 38.000 0.065 0.000 1.460 263 I HN 0.167 nan 8.210 nan 0.000 0.552 264 K N 4.886 125.192 120.400 -0.155 0.000 2.057 264 K HA -0.136 4.093 4.320 -0.151 0.000 0.207 264 K C 0.214 176.658 176.600 -0.260 0.000 1.049 264 K CA 1.440 57.540 56.287 -0.311 0.000 0.931 264 K CB 0.093 32.247 32.500 -0.576 0.000 0.714 264 K HN 0.445 nan 8.250 nan 0.000 0.440 265 Y N 1.201 121.599 120.300 0.163 0.000 2.667 265 Y HA 0.199 4.658 4.550 -0.153 0.000 0.340 265 Y C -0.542 175.493 175.900 0.224 0.000 1.303 265 Y CA -0.405 57.831 58.100 0.228 0.000 1.769 265 Y CB 0.423 39.113 38.460 0.384 0.000 1.804 265 Y HN -0.159 nan 8.280 nan 0.000 0.451 266 S N 2.837 118.524 115.700 -0.023 0.000 2.448 266 S HA 0.634 5.013 4.470 -0.151 0.000 0.320 266 S C -0.851 173.604 174.600 -0.241 0.000 1.071 266 S CA -0.512 57.738 58.200 0.084 0.000 1.113 266 S CB 0.180 63.434 63.200 0.091 0.000 0.972 266 S HN 0.296 nan 8.310 nan 0.000 0.465 267 F N 0.739 120.889 119.950 0.333 0.000 2.588 267 F HA 0.493 4.928 4.527 -0.155 0.000 0.314 267 F C 0.433 176.406 175.800 0.289 0.000 1.069 267 F CA -0.744 57.401 58.000 0.241 0.000 0.931 267 F CB 2.158 41.263 39.000 0.174 0.000 1.260 267 F HN 0.193 nan 8.300 nan 0.000 0.465 268 T N 2.572 117.349 114.554 0.372 0.000 2.792 268 T HA 0.503 4.762 4.350 -0.151 0.000 0.280 268 T C -0.948 173.916 174.700 0.275 0.000 0.990 268 T CA -0.426 61.887 62.100 0.356 0.000 0.960 268 T CB 0.404 69.394 68.868 0.203 0.000 0.939 268 T HN 0.160 nan 8.240 nan 0.000 0.439 269 F N 2.416 122.571 119.950 0.342 0.000 2.394 269 F HA 0.382 4.815 4.527 -0.157 0.000 0.340 269 F C 1.032 177.021 175.800 0.315 0.000 1.105 269 F CA -0.704 57.500 58.000 0.341 0.000 1.124 269 F CB 1.053 40.260 39.000 0.344 0.000 1.145 269 F HN 0.326 nan 8.300 nan 0.000 0.505 270 E N 5.074 125.521 120.200 0.412 0.000 2.141 270 E HA 0.312 4.572 4.350 -0.151 0.000 0.259 270 E C -0.241 176.519 176.600 0.266 0.000 0.883 270 E CA -0.263 56.304 56.400 0.278 0.000 0.744 270 E CB 1.542 31.287 29.700 0.076 0.000 1.150 270 E HN 0.523 nan 8.360 nan 0.000 0.420 271 L N 1.391 122.819 121.223 0.342 0.000 2.540 271 L HA 0.351 4.600 4.340 -0.151 0.000 0.215 271 L C 1.280 178.279 176.870 0.215 0.000 1.204 271 L CA -0.700 54.345 54.840 0.343 0.000 0.841 271 L CB 0.182 42.423 42.059 0.303 0.000 1.420 271 L HN 0.243 nan 8.230 nan 0.000 0.519 272 R N 0.406 121.031 120.500 0.208 0.000 2.756 272 R HA 0.004 4.253 4.340 -0.151 0.000 0.264 272 R C -0.634 175.747 176.300 0.135 0.000 1.026 272 R CA -0.249 55.935 56.100 0.140 0.000 1.121 272 R CB 0.177 30.551 30.300 0.124 0.000 0.999 272 R HN 0.616 nan 8.270 nan 0.000 0.449 273 D N -0.538 119.884 120.400 0.038 0.000 2.415 273 D HA 0.010 4.559 4.640 -0.151 0.000 0.265 273 D C 0.986 177.310 176.300 0.041 0.000 1.206 273 D CA -0.172 53.839 54.000 0.019 0.000 1.113 273 D CB -0.480 40.324 40.800 0.007 0.000 1.192 273 D HN 0.486 nan 8.370 nan 0.000 0.586 274 T N -5.670 108.880 114.554 -0.007 0.000 3.040 274 T HA 0.480 4.739 4.350 -0.151 0.000 0.250 274 T C 1.292 176.034 174.700 0.071 0.000 1.058 274 T CA 0.479 62.614 62.100 0.058 0.000 0.988 274 T CB 0.041 68.908 68.868 -0.002 0.000 0.993 274 T HN 0.870 nan 8.240 nan 0.000 0.519 275 G N 1.117 109.793 108.800 -0.208 0.000 2.902 275 G HA2 -0.128 3.741 3.960 -0.151 0.000 0.215 275 G HA3 -0.128 3.741 3.960 -0.151 0.000 0.215 275 G C 0.857 175.541 174.900 -0.360 0.000 0.976 275 G CA 0.234 45.144 45.100 -0.316 0.000 0.794 275 G HN 0.422 nan 8.290 nan 0.000 0.557 276 R N -0.470 119.808 120.500 -0.370 0.000 2.080 276 R HA -0.040 4.210 4.340 -0.151 0.000 0.236 276 R C 1.897 177.798 176.300 -0.664 0.000 1.137 276 R CA 2.352 58.134 56.100 -0.531 0.000 0.943 276 R CB -0.212 29.691 30.300 -0.662 0.000 0.846 276 R HN 0.468 nan 8.270 nan 0.000 0.431 277 Y N -1.076 119.076 120.300 -0.247 0.000 2.498 277 Y HA 0.327 4.783 4.550 -0.156 0.000 0.259 277 Y C 1.576 177.240 175.900 -0.394 0.000 1.086 277 Y CA 0.283 58.241 58.100 -0.236 0.000 1.287 277 Y CB 0.083 38.452 38.460 -0.151 0.000 1.146 277 Y HN 0.429 nan 8.280 nan 0.000 0.523 278 G N 1.230 109.647 108.800 -0.638 0.000 2.622 278 G HA2 -0.398 3.471 3.960 -0.151 0.000 0.307 278 G HA3 -0.398 3.471 3.960 -0.151 0.000 0.307 278 G C 0.788 175.232 174.900 -0.760 0.000 1.226 278 G CA 0.879 45.094 45.100 -1.474 0.000 0.997 278 G HN 0.220 nan 8.290 nan 0.000 0.551 279 F N 0.890 120.755 119.950 -0.143 0.000 2.407 279 F HA 0.273 4.712 4.527 -0.146 0.000 0.299 279 F C 2.264 177.993 175.800 -0.118 0.000 1.097 279 F CA 1.052 59.054 58.000 0.004 0.000 1.422 279 F CB -0.165 38.852 39.000 0.028 0.000 1.067 279 F HN 0.152 nan 8.300 nan 0.000 0.539 280 L N 1.023 122.252 121.223 0.010 0.000 2.928 280 L HA 0.182 4.431 4.340 -0.151 0.000 0.236 280 L C -0.035 176.836 176.870 0.000 0.000 1.290 280 L CA -0.574 54.230 54.840 -0.058 0.000 1.099 280 L CB -0.473 41.553 42.059 -0.056 0.000 1.437 280 L HN 0.003 nan 8.230 nan 0.000 0.493 281 L N 2.541 123.789 121.223 0.043 0.000 2.584 281 L HA 0.129 4.378 4.340 -0.151 0.000 0.272 281 L C -1.973 174.953 176.870 0.094 0.000 1.195 281 L CA -0.754 54.119 54.840 0.054 0.000 0.920 281 L CB 0.036 42.171 42.059 0.126 0.000 1.173 281 L HN -0.042 nan 8.230 nan 0.000 0.489 282 P HA 0.050 nan 4.420 nan 0.000 0.269 282 P C 0.022 177.341 177.300 0.032 0.000 1.209 282 P CA 0.228 63.302 63.100 -0.043 0.000 0.776 282 P CB 0.783 32.327 31.700 -0.260 0.000 0.876 283 A N 2.502 125.348 122.820 0.043 0.000 2.024 283 A HA -0.188 4.041 4.320 -0.151 0.000 0.220 283 A C 2.029 179.475 177.584 -0.229 0.000 1.164 283 A CA 2.139 54.011 52.037 -0.273 0.000 0.643 283 A CB -1.618 17.219 19.000 -0.271 0.000 0.806 283 A HN 0.613 nan 8.150 nan 0.000 0.451 284 S N -0.975 114.636 115.700 -0.148 0.000 2.500 284 S HA -0.120 4.259 4.470 -0.151 0.000 0.239 284 S C 1.413 175.925 174.600 -0.146 0.000 0.989 284 S CA 1.128 59.248 58.200 -0.133 0.000 0.951 284 S CB -0.200 62.933 63.200 -0.112 0.000 0.759 284 S HN 0.583 nan 8.310 nan 0.000 0.523 285 Q N 0.432 120.141 119.800 -0.152 0.000 2.392 285 Q HA 0.371 4.620 4.340 -0.151 0.000 0.203 285 Q C 1.849 177.763 176.000 -0.142 0.000 0.917 285 Q CA 0.106 55.822 55.803 -0.145 0.000 0.939 285 Q CB -0.413 28.260 28.738 -0.108 0.000 1.063 285 Q HN 0.606 nan 8.270 nan 0.000 0.516 286 I N 0.512 120.981 120.570 -0.167 0.000 2.099 286 I HA -0.316 3.763 4.170 -0.151 0.000 0.239 286 I C 2.143 178.128 176.117 -0.220 0.000 1.066 286 I CA 1.403 62.598 61.300 -0.175 0.000 1.324 286 I CB -0.301 37.556 38.000 -0.238 0.000 1.037 286 I HN 0.119 nan 8.210 nan 0.000 0.401 287 I N 0.658 121.105 120.570 -0.205 0.000 2.142 287 I HA -0.183 3.897 4.170 -0.151 0.000 0.240 287 I C -0.381 175.536 176.117 -0.334 0.000 1.078 287 I CA 1.453 62.577 61.300 -0.294 0.000 1.343 287 I CB -1.750 36.204 38.000 -0.076 0.000 1.046 287 I HN 0.197 nan 8.210 nan 0.000 0.405 288 P HA -0.119 nan 4.420 nan 0.000 0.217 288 P C 1.604 178.811 177.300 -0.155 0.000 1.150 288 P CA 1.604 64.552 63.100 -0.255 0.000 0.832 288 P CB -0.262 31.038 31.700 -0.668 0.000 0.787 289 T N 0.354 114.806 114.554 -0.171 0.000 2.674 289 T HA -0.125 4.134 4.350 -0.151 0.000 0.265 289 T C 2.064 176.683 174.700 -0.135 0.000 1.039 289 T CA 1.950 64.004 62.100 -0.076 0.000 1.150 289 T CB -0.949 67.898 68.868 -0.036 0.000 0.864 289 T HN 0.080 nan 8.240 nan 0.000 0.427 290 A N 1.326 123.939 122.820 -0.346 0.000 1.902 290 A HA -0.199 4.030 4.320 -0.151 0.000 0.217 290 A C 2.299 179.548 177.584 -0.559 0.000 1.181 290 A CA 1.767 53.486 52.037 -0.529 0.000 0.623 290 A CB -0.761 17.679 19.000 -0.933 0.000 0.818 290 A HN 0.570 nan 8.150 nan 0.000 0.443 291 Q N -0.413 118.953 119.800 -0.723 0.000 2.030 291 Q HA -0.255 3.995 4.340 -0.151 0.000 0.204 291 Q C 2.176 178.198 176.000 0.038 0.000 0.986 291 Q CA 1.947 57.547 55.803 -0.339 0.000 0.843 291 Q CB -0.304 28.380 28.738 -0.090 0.000 0.904 291 Q HN 0.968 nan 8.270 nan 0.000 0.420 292 E N -0.183 120.063 120.200 0.076 0.000 2.107 292 E HA -0.132 4.127 4.350 -0.151 0.000 0.191 292 E C 1.715 178.355 176.600 0.066 0.000 0.982 292 E CA 1.548 58.005 56.400 0.094 0.000 0.809 292 E CB -0.256 29.550 29.700 0.178 0.000 0.756 292 E HN 0.125 nan 8.360 nan 0.000 0.459 293 T N 0.965 115.578 114.554 0.099 0.000 2.821 293 T HA -0.183 4.076 4.350 -0.151 0.000 0.267 293 T C 1.208 176.025 174.700 0.195 0.000 1.046 293 T CA 1.193 63.359 62.100 0.111 0.000 1.139 293 T CB -0.547 68.385 68.868 0.106 0.000 0.871 293 T HN 0.441 nan 8.240 nan 0.000 0.454 294 W N 1.976 123.350 121.300 0.123 0.000 2.338 294 W HA -0.157 4.411 4.660 -0.154 0.000 0.304 294 W C 1.492 177.972 176.519 -0.065 0.000 1.212 294 W CA 0.820 58.157 57.345 -0.014 0.000 1.264 294 W CB -0.394 29.154 29.460 0.146 0.000 1.142 294 W HN 0.237 nan 8.180 nan 0.000 0.512 295 L N 0.849 121.933 121.223 -0.232 0.000 2.083 295 L HA -0.150 4.099 4.340 -0.151 0.000 0.209 295 L C 2.842 179.533 176.870 -0.300 0.000 1.083 295 L CA 1.593 56.218 54.840 -0.359 0.000 0.752 295 L CB -1.569 40.390 42.059 -0.167 0.000 0.899 295 L HN 0.094 nan 8.230 nan 0.000 0.433 296 G N -0.401 108.308 108.800 -0.153 0.000 2.404 296 G HA2 -0.176 3.693 3.960 -0.151 0.000 0.215 296 G HA3 -0.176 3.693 3.960 -0.151 0.000 0.215 296 G C 1.606 176.494 174.900 -0.020 0.000 1.174 296 G CA 0.811 45.889 45.100 -0.037 0.000 0.780 296 G HN 0.165 nan 8.290 nan 0.000 0.537 297 V N 0.762 120.612 119.914 -0.105 0.000 2.343 297 V HA -0.133 3.896 4.120 -0.151 0.000 0.247 297 V C 2.698 178.632 176.094 -0.266 0.000 1.051 297 V CA 1.641 63.874 62.300 -0.113 0.000 1.036 297 V CB -0.451 31.285 31.823 -0.144 0.000 0.654 297 V HN 0.347 nan 8.190 nan 0.000 0.451 298 L N 0.089 120.923 121.223 -0.648 0.000 2.042 298 L HA -0.169 4.080 4.340 -0.151 0.000 0.210 298 L C 2.450 179.127 176.870 -0.321 0.000 1.076 298 L CA 2.526 56.946 54.840 -0.699 0.000 0.749 298 L CB -1.089 40.277 42.059 -1.155 0.000 0.893 298 L HN 0.355 nan 8.230 nan 0.000 0.432 299 T N 0.064 114.461 114.554 -0.262 0.000 2.684 299 T HA -0.191 4.068 4.350 -0.151 0.000 0.267 299 T C 1.959 176.640 174.700 -0.032 0.000 1.036 299 T CA 2.140 64.171 62.100 -0.116 0.000 1.148 299 T CB -0.374 68.418 68.868 -0.126 0.000 0.863 299 T HN 0.360 nan 8.240 nan 0.000 0.436 300 I N 0.654 121.160 120.570 -0.108 0.000 2.226 300 I HA -0.191 3.888 4.170 -0.151 0.000 0.245 300 I C 2.547 178.640 176.117 -0.040 0.000 1.100 300 I CA 1.376 62.615 61.300 -0.101 0.000 1.374 300 I CB -0.418 37.523 38.000 -0.098 0.000 1.057 300 I HN 0.247 nan 8.210 nan 0.000 0.413 301 M N 0.074 119.651 119.600 -0.038 0.000 2.149 301 M HA -0.236 4.154 4.480 -0.151 0.000 0.261 301 M C 2.143 178.401 176.300 -0.070 0.000 1.064 301 M CA 1.854 57.134 55.300 -0.033 0.000 1.102 301 M CB -0.494 32.094 32.600 -0.020 0.000 1.369 301 M HN 0.195 nan 8.290 nan 0.000 0.408 302 E N -0.668 119.486 120.200 -0.077 0.000 2.110 302 E HA -0.193 4.067 4.350 -0.151 0.000 0.193 302 E C 1.929 178.426 176.600 -0.171 0.000 0.988 302 E CA 0.946 57.278 56.400 -0.113 0.000 0.804 302 E CB -0.177 29.449 29.700 -0.123 0.000 0.745 302 E HN 0.615 nan 8.360 nan 0.000 0.458 303 H N -0.297 118.652 119.070 -0.202 0.000 2.462 303 H HA -0.003 4.462 4.556 -0.150 0.000 0.292 303 H C 1.970 177.018 175.328 -0.467 0.000 1.049 303 H CA 1.385 57.275 56.048 -0.263 0.000 1.334 303 H CB 0.283 29.896 29.762 -0.248 0.000 1.404 303 H HN 0.140 nan 8.280 nan 0.000 0.544 304 T N 1.330 115.640 114.554 -0.407 0.000 2.904 304 T HA -0.046 4.213 4.350 -0.151 0.000 0.267 304 T C 1.221 175.836 174.700 -0.142 0.000 1.059 304 T CA 0.071 61.901 62.100 -0.450 0.000 1.137 304 T CB -0.238 68.515 68.868 -0.191 0.000 0.879 304 T HN -0.011 nan 8.240 nan 0.000 0.467 305 L N 0.000 121.155 121.223 -0.114 0.000 2.949 305 L HA 0.000 4.249 4.340 -0.151 0.000 0.249 305 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 305 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502